34
complex-1     el energy= -1261.09413159
S     0.175189  1.680179 -1.312400
S    -0.725569 -1.168360 -1.782260
C    -0.795495  0.318810 -0.900283
N    -1.668513  0.418251  0.166350
C    -2.466983 -0.708908  0.651432
C    -3.805432 -0.853803 -0.071493
H    -2.632142 -0.557241  1.732105
H    -1.881387 -1.630344  0.544594
H    -4.410772  0.065435  0.006679
H    -3.621797 -1.064918 -1.135535
H    -4.392736 -1.685344  0.355378
C    -1.909078  1.681128  0.863676
C    -1.006944  1.886817  2.079955
H    -2.969627  1.701462  1.171187
H    -1.748508  2.499908  0.148567
H    -1.109924  1.064950  2.807902
H    -1.254843  2.831467  2.594675
H     0.042148  1.935255  1.753180
C     4.259394  0.740557 -0.553845
C     3.313471  0.355426  0.583257
C     2.535574 -0.931063  0.304022
C     1.525682 -1.295357  1.400011
N     0.703001 -2.474023  1.128486
H     3.690168  0.915144 -1.481782
H     4.995447 -0.057666 -0.757615
H     4.821424  1.662881 -0.327139
H     3.880800  0.256228  1.529413
H     2.586199  1.172470  0.731573
H     1.981786 -0.820903 -0.644086
H     3.240518 -1.776568  0.169126
H     2.053910 -1.437340  2.363607
H     0.846738 -0.438394  1.549987
H     1.314667 -3.279009  0.971401
H     0.231475 -2.317820  0.227101

34
ts-1,2     el energy= -1260.99757478
S     0.820482 -0.636877  2.007520
S     1.760468 -2.160713 -0.506033
C     0.907472 -0.855302  0.293806
N     1.353030  0.938300 -0.588052
C     2.528181  0.820779 -1.422756
C     3.873922  0.704618 -0.689080
H     2.576555  1.680697 -2.131426
H     2.402398 -0.088104 -2.035486
H     4.110489  1.606570 -0.099904
H     3.850349 -0.160223 -0.009175
H     4.698521  0.553204 -1.409036
C     1.422769  2.010817  0.376345
C     0.049241  2.606447  0.689310
H     2.081934  2.824872  0.007028
H     1.861082  1.654205  1.337112
H    -0.439642  2.978780 -0.228913
H     0.128308  3.444759  1.404929
H    -0.593604  1.841697  1.151158
C    -5.365574  0.497914 -0.656187
C    -4.239710 -0.204831  0.101334
C    -2.881496 -0.094525 -0.596215
C    -1.762673 -0.770840  0.190221
N    -0.470883 -0.665148 -0.494383
H    -5.491773  0.077196 -1.668745
H    -5.156949  1.575347 -0.771892
H    -6.330933  0.400199 -0.132357
H    -4.156341  0.217664  1.118857
H    -4.493007 -1.272152  0.237351
H    -2.949514 -0.533795 -1.609225
H    -2.623768  0.970613 -0.738417
H    -1.625650 -0.319635  1.185839
H    -1.977868 -1.839458  0.356032
H    -0.163847  0.292303 -0.874035
H    -0.369769 -1.345826 -1.257107

34
complex-2     el energy= -1261.09480244
S     1.390805 -2.115606  1.438056
S     2.622286 -1.351048 -1.253363
C     1.303950 -1.520290 -0.162585
N     0.087230  1.966926  0.138817
C     0.616616  2.763940 -0.958450
C     2.129229  2.673251 -1.201507
H     0.328070  3.820078 -0.791245
H     0.092447  2.448158 -1.878945
H     2.707929  3.062256 -0.347461
H     2.430285  1.623747 -1.364507
H     2.418343  3.260265 -2.091075
C     0.540927  2.323229  1.474518
C    -0.116717  1.438324  2.528696
H     0.279743  3.384607  1.655014
H     1.644012  2.253657  1.597701
H    -1.215987  1.489321  2.452166
H     0.177918  1.749905  3.545063
H     0.193597  0.387440  2.397831
C    -4.764927  0.158437 -0.693578
C    -3.690765 -0.756706 -0.105989
C    -2.301365 -0.506656 -0.695213
C    -1.223540 -1.403763 -0.087703
N     0.077472 -1.112918 -0.659760
H    -4.856223  0.020246 -1.785019
H    -4.521422  1.220221 -0.517746
H    -5.755955 -0.035328 -0.249743
H    -3.646112 -0.616289  0.989417
H    -3.976112 -1.813323 -0.263786
H    -2.337307 -0.657487 -1.791841
H    -2.010120  0.544989 -0.530058
H    -1.159784 -1.249682  0.999808
H    -1.489345 -2.473783 -0.223839
H     0.271973  0.975809 -0.040156
H     0.101226 -0.925000 -1.659209

51
complex-3     el energy= -1621.75922022
S     0.843116 -0.887330  1.694412
S     1.738125 -1.372699 -1.157678
C     2.066678 -0.821365  0.485291
N     3.298762 -0.345888  0.761238
C     4.331606 -0.149304 -0.266737
C     5.242846 -1.362271 -0.432208
H     4.907972  0.743375  0.020350
H     3.834660  0.087916 -1.215934
H     5.754783 -1.616723  0.510218
H     4.661948 -2.238377 -0.758368
H     6.014653 -1.157347 -1.192056
C     3.710203  0.014656  2.127157
C     3.400628  1.464485  2.491270
H     4.793681 -0.172218  2.193002
H     3.213529 -0.669488  2.828729
H     3.788151  2.159808  1.731035
H     3.854097  1.712125  3.465189
H     2.313441  1.610022  2.571687
C    -2.207445  2.973825 -1.415530
C    -0.895907  2.251956 -1.110677
C     0.311632  3.184812 -0.978666
C     1.602799  2.439723 -0.618652
N     2.802475  3.260904 -0.463817
H    -2.142316  3.547747 -2.355805
H    -2.471059  3.684662 -0.613690
H    -3.048463  2.267336 -1.520011
H    -0.997920  1.673291 -0.175414
H    -0.689277  1.507107 -1.900300
H     0.458617  3.741951 -1.924043
H     0.106049  3.947252 -0.202376
H     1.442186  1.882372  0.317909
H     1.803820  1.668870 -1.380949
H     2.639759  3.983693  0.240256
H     2.998329  3.763580 -1.331744
Ag   -0.666034 -1.428412 -0.765884
C    -7.020643  0.622105  1.473423
C    -5.496989  0.508665  1.476396
C    -4.956573 -0.385580  0.357047
C    -3.433367 -0.491425  0.365915
N    -2.884470 -1.326823 -0.726282
H    -7.496438 -0.364898  1.603045
H    -7.389400  1.044185  0.522968
H    -7.378280  1.273134  2.287471
H    -5.049487  1.514662  1.381733
H    -5.155483  0.115725  2.450961
H    -5.394450 -1.397615  0.445334
H    -5.285900  0.010646 -0.622189
H    -2.982087  0.508969  0.279435
H    -3.077668 -0.911621  1.319839
H    -3.208960 -0.968690 -1.628297
H    -3.264945 -2.274675 -0.661323

51
ts-3,4     el energy= -1621.67995416
S     0.304116  0.065775  1.025606
S     0.832921 -1.308785 -1.656189
C     1.525087 -0.704902 -0.056209
N     2.495889 -1.769341  0.671475
C     2.597763 -3.118154  0.070265
C     1.441930 -4.060858  0.392846
H     3.552489 -3.543167  0.424451
H     2.679029 -2.990218 -1.016667
H     1.369995 -4.280882  1.469391
H     0.488892 -3.629197  0.055655
H     1.589207 -5.017774 -0.134274
C     2.453060 -1.823341  2.152491
C     3.152989 -0.654954  2.835923
H     2.955910 -2.757827  2.444612
H     1.405231 -1.883422  2.485430
H     4.191579 -0.541862  2.480840
H     3.185641 -0.831392  3.923433
H     2.607602  0.283802  2.668690
C     5.717181  4.224691 -0.372228
C     4.353883  3.638158 -0.008905
C     4.208877  2.165884 -0.402107
C     2.844796  1.589757 -0.031421
N     2.760892  0.177901 -0.418254
H     5.901329  4.168054 -1.458736
H     6.534715  3.679035  0.129296
H     5.793750  5.283746 -0.076707
H     4.183024  3.740703  1.077988
H     3.554920  4.224681 -0.497278
H     4.373291  2.058423 -1.490794
H     4.998813  1.569083  0.089136
H     2.669932  1.663805  1.049525
H     2.031254  2.152692 -0.519368
H     3.284963 -0.808802  0.195254
H     2.881347  0.088237 -1.431389
Ag   -1.387810 -0.414495 -1.026691
C    -7.668909  1.758786  1.412280
C    -6.187327  1.390326  1.475911
C    -5.620063  0.935605  0.128304
C    -4.138950  0.566323  0.195630
N    -3.570226  0.123807 -1.094791
H    -8.281621  0.901366  1.085217
H    -7.846959  2.582241  0.699687
H    -8.047405  2.082153  2.395535
H    -5.604865  2.255796  1.840302
H    -6.036001  0.588668  2.221304
H    -6.195095  0.064862 -0.239598
H    -5.760110  1.737473 -0.621211
H    -3.543603  1.424555  0.546446
H    -3.977150 -0.241502  0.927303
H    -3.697936  0.855773 -1.798116
H    -4.095463 -0.680179 -1.447246

51
complex-4     el energy= -1621.75977022
S     0.429626  0.534553  1.690189
S     0.783421  2.114180 -0.914284
C     1.401116  1.149689  0.438538
N     1.315401 -1.424240 -1.478378
C     0.052249 -2.078348 -1.169004
C     0.231735 -3.364136 -0.364962
H    -0.542514 -2.298405 -2.086976
H    -0.540674 -1.369278 -0.568563
H     0.832921 -4.110288 -0.910558
H     0.740417 -3.146338  0.587811
H    -0.743944 -3.827640 -0.140899
C     2.048378 -1.955382 -2.614396
C     3.336037 -1.170957 -2.842959
H     1.442583 -1.951753 -3.552030
H     2.294984 -3.014676 -2.422691
H     3.117607 -0.106365 -3.037126
H     3.894356 -1.560636 -3.709443
H     3.988516 -1.226443 -1.956518
C     7.252704 -0.827502  1.605485
C     5.747517 -0.898121  1.858186
C     4.947498  0.076806  0.991964
C     3.445688 -0.009834  1.242926
N     2.723014  0.921115  0.390487
H     7.647385  0.181378  1.815034
H     7.494004 -1.063981  0.554987
H     7.803624 -1.539198  2.241687
H     5.387099 -1.926028  1.672807
H     5.539156 -0.691263  2.923390
H     5.289729  1.110772  1.179641
H     5.152537 -0.131576 -0.074889
H     3.072279 -1.031044  1.042151
H     3.209585  0.214145  2.295481
H     1.149379 -0.427922 -1.621314
H     3.210991  1.255469 -0.436190
Ag   -1.533870  1.644741 -0.419640
C    -7.030870 -2.390703  1.304297
C    -5.573497 -2.065499  0.980468
C    -5.352935 -0.597206  0.605671
C    -3.893840 -0.277754  0.288350
N    -3.658482  1.139213 -0.076477
H    -7.689645 -2.179573  0.444699
H    -7.395751 -1.790660  2.155229
H    -7.157880 -3.453115  1.567855
H    -4.935414 -2.317416  1.846609
H    -5.225331 -2.707216  0.150910
H    -5.980827 -0.339490 -0.267950
H    -5.693537  0.051150  1.434789
H    -3.251251 -0.511480  1.151950
H    -3.536281 -0.902062 -0.546038
H    -4.000504  1.746097  0.673949
H    -4.220656  1.383348 -0.896006

35
complex-5     el energy= -1261.61039448
S    -0.978718  1.778804 -0.327811
S    -0.256356 -0.852541  1.076822
C    -1.359839  0.164945  0.196643
N    -2.592922 -0.331084 -0.098585
C    -3.039918 -1.659336  0.339879
C    -2.698930 -2.759981 -0.661935
H    -4.129694 -1.604010  0.493410
H    -2.580941 -1.879491  1.312697
H    -3.142394 -2.557309 -1.650809
H    -1.607765 -2.840308 -0.777743
H    -3.082711 -3.731934 -0.310071
C    -3.582226  0.418022 -0.883802
C    -4.488219  1.291256 -0.018799
H    -4.180443 -0.318022 -1.444892
H    -3.049649  1.037768 -1.617211
H    -5.029928  0.692125  0.731658
H    -5.234844  1.807667 -0.644645
H    -3.891129  2.051950  0.505955
C     6.010693 -1.180963 -0.355190
C     4.893015 -0.263852 -0.848824
C     3.907767  0.123707  0.256766
C     2.790546  1.028766 -0.246145
N     1.832602  1.375658  0.825784
H     5.604171 -2.120133  0.056473
H     6.602797 -0.699319  0.441602
H     6.702826 -1.446318 -1.170420
H     5.329264  0.652267 -1.286861
H     4.339775 -0.759284 -1.666561
H     3.458446 -0.787113  0.690719
H     4.450313  0.629779  1.077043
H     3.190146  1.962871 -0.671352
H     2.200858  0.530928 -1.030670
H     2.244449  1.906014  1.599325
H     1.328134  0.500612  1.184089
H     0.964401  1.863672  0.432138

35
ts-5,6     el energy= -1261.58155902
S    -2.608540  0.835268  1.723847
S    -0.677008  2.082220 -0.220373
C    -1.585186  0.781404  0.401192
N    -1.439973 -0.508140 -0.360423
C    -2.088455 -0.424050 -1.708387
C    -3.609210 -0.345030 -1.688548
H    -1.753818 -1.308872 -2.276534
H    -1.669209  0.466382 -2.197233
H    -4.067755 -1.246890 -1.254434
H    -3.952811  0.525469 -1.110494
H    -3.982427 -0.242109 -2.720086
C    -1.815596 -1.754890  0.358294
C    -0.813708 -2.144406  1.436998
H    -1.870825 -2.548445 -0.403924
H    -2.815107 -1.633555  0.799719
H     0.175942 -2.380609  1.016255
H    -1.173017 -3.041437  1.965869
H    -0.700970 -1.341703  2.179636
C     5.885708  0.384910  0.129654
C     4.545733 -0.228721  0.532406
C     3.448312 -0.008785 -0.511940
C     2.108061 -0.608014 -0.097848
N     1.046387 -0.394999 -1.100667
H     5.798512  1.474996 -0.015153
H     6.256645 -0.045741 -0.816118
H     6.655452  0.211874  0.898879
H     4.670883 -1.313000  0.706795
H     4.216870  0.198408  1.496697
H     3.314338  1.074230 -0.686989
H     3.761891 -0.445368 -1.478571
H     2.201757 -1.690939  0.080759
H     1.755251 -0.152274  0.840220
H     1.245789 -0.865336 -1.987294
H     0.918854  0.618238 -1.277487
H    -0.116336 -0.585653 -0.699399

35
complex-6a     el energy= -1261.58879613
S    -2.960210 -1.395062 -1.043356
S    -0.586885 -1.877761  0.785428
C    -1.689064 -0.942204 -0.066422
N    -1.477561  0.588049  0.151282
C    -2.125464  1.053588  1.431383
C    -3.641825  1.129635  1.408054
H    -1.682139  2.039232  1.646665
H    -1.777420  0.353572  2.203400
H    -4.013174  1.866637  0.679964
H    -4.091485  0.154867  1.174584
H    -3.989750  1.441454  2.405478
C    -1.798121  1.465851 -1.017322
C    -0.838747  1.250645 -2.176283
H    -1.742520  2.502186 -0.649510
H    -2.830708  1.250912 -1.319191
H     0.198890  1.485871 -1.896959
H    -1.124789  1.911261 -3.009325
H    -0.881977  0.213329 -2.538246
C     6.017639 -0.441592 -0.008680
C     4.648132 -0.095065 -0.591343
C     3.611019  0.266882  0.474633
C     2.236022  0.602951 -0.105332
N     1.217383  0.953736  0.890943
H     5.953992 -1.304279  0.676166
H     6.435453  0.403875  0.564443
H     6.741568 -0.697514 -0.799459
H     4.750040  0.746850 -1.300689
H     4.272191 -0.947357 -1.185841
H     3.500690 -0.574404  1.184018
H     3.974051  1.126605  1.069562
H     2.326735  1.439956 -0.819542
H     1.851845 -0.258705 -0.676508
H     1.504293  1.774830  1.428216
H     1.115394  0.180809  1.554909
H    -0.433963  0.718544  0.347005

35
complex-6b     el energy= -1261.58879569
S     2.959574 -1.394615  1.044571
S     0.586673 -1.878120 -0.784473
C     1.688755 -0.942108  0.067022
N     1.477592  0.588014 -0.151808
C     2.125391  1.052274 -1.432364
C     3.641812  1.127827 -1.409267
H     1.682423  2.037882 -1.648537
H     1.777094  0.351714 -2.203772
H     4.013504  1.865360 -0.681885
H     4.091136  0.153112 -1.174912
H     3.989789  1.438588 -2.407002
C     1.798694  1.466660  1.016027
C     0.839400  1.252887  2.175328
H     1.743608  2.502734  0.647393
H     2.831197  1.251468  1.317988
H    -0.198122  1.488751  1.896134
H     1.126187  1.913779  3.007897
H     0.881922  0.215754  2.537906
C    -6.017651 -0.441287  0.008319
C    -4.648112 -0.095276  0.591211
C    -3.610870  0.266974 -0.474544
C    -2.235865  0.602524  0.105684
N    -1.217117  0.953616 -0.890375
H    -5.954114 -1.303627 -0.676975
H    -6.435316  0.404541 -0.564380
H    -6.741643 -0.697513  0.798940
H    -4.749902  0.746321  1.300951
H    -4.272351 -0.947914  1.185327
H    -3.500653 -0.574035 -1.184274
H    -3.973701  1.127019 -1.069129
H    -2.326461  1.439200  0.820280
H    -1.851851 -0.259467  0.676461
H    -1.503188  1.775733 -1.426529
H    -1.115929  0.181467 -1.555344
H     0.433779  0.718628 -0.347322

35
ts-6,7     el energy= -1261.57954132
S    -1.759000  1.401228  1.814316
S    -0.522502  1.925199 -0.967570
C    -1.234686  1.242916  0.307400
N    -1.690643 -0.764615 -0.325928
C    -2.626043 -0.670144 -1.447191
C    -3.988603 -0.104736 -1.065391
H    -2.749119 -1.668545 -1.914031
H    -2.153187 -0.023295 -2.203263
H    -4.513261 -0.743041 -0.337000
H    -3.892148  0.901071 -0.628215
H    -4.626532 -0.029414 -1.960165
C    -2.094256 -1.627150  0.777882
C    -0.897003 -2.139024  1.568190
H    -2.688778 -2.479508  0.395015
H    -2.758971 -1.050274  1.446648
H    -0.243785 -2.767976  0.942645
H    -1.236143 -2.742497  2.424736
H    -0.298471 -1.302654  1.958678
C     5.679850  0.489970  0.160045
C     4.296851  0.000546  0.587904
C     3.385030 -0.348250 -0.590937
C     1.994356 -0.825436 -0.165470
N     1.087378 -1.163987 -1.264685
H     5.607487  1.397419 -0.463507
H     6.210541 -0.275058 -0.432433
H     6.311336  0.734088  1.029968
H     4.403212 -0.885882  1.240027
H     3.805940  0.773474  1.206831
H     3.270790  0.538154 -1.243075
H     3.862549 -1.129079 -1.213247
H     2.085648 -1.708976  0.489817
H     1.509086 -0.043127  0.442620
H     1.463509 -1.938542 -1.814708
H     1.009977 -0.368798 -1.902717
H    -0.745760 -1.022310 -0.672855

35
complex-7a     el energy= -1261.58589135
S    -0.146947  1.647522  1.888886
S     0.073022  2.049591 -1.200164
C    -0.047602  1.820876  0.341801
N    -2.045592 -0.819139 -0.226345
C    -2.965230 -0.186454 -1.156651
C    -3.710370  1.005962 -0.557298
H    -3.715549 -0.904433 -1.567268
H    -2.373264  0.163912 -2.019643
H    -4.363813  0.704009  0.277334
H    -3.000981  1.756323 -0.173077
H    -4.349821  1.488383 -1.315171
C    -2.661711 -1.630002  0.808774
C    -1.611399 -2.337570  1.658361
H    -3.366012 -2.389723  0.390425
H    -3.276339 -0.984705  1.462074
H    -0.989293 -3.007619  1.041391
H    -2.084132 -2.947341  2.445415
H    -0.941864 -1.607764  2.140912
C     4.880434  0.165200  0.259744
C     3.544782 -0.525467  0.531686
C     2.745435 -0.824894 -0.738860
C     1.392990 -1.489159 -0.464267
N     0.550504 -1.725132 -1.636690
H     4.733005  1.129034 -0.257115
H     5.530330 -0.455450 -0.380803
H     5.430537  0.369466  1.193027
H     3.719298 -1.467286  1.083792
H     2.931306  0.106625  1.199083
H     2.570326  0.118729 -1.288536
H     3.340381 -1.468802 -1.414362
H     1.550356 -2.455408  0.047022
H     0.815475 -0.869596  0.240621
H     1.001498 -2.381729 -2.276170
H     0.443912 -0.854314 -2.161328
H    -1.360922 -1.377168 -0.745651

35
complex-7b     el energy= -1261.58581554
S    -2.025923 -2.164965  0.990993
C    -2.713440 -1.189564 -0.015077
S    -3.448207 -0.222577 -0.998026
C     4.968522 -0.461469 -0.008486
C     3.732350 -1.330032 -0.239774
C     2.532806 -0.549141 -0.780123
C     1.280234 -1.407715 -1.009098
N     0.096829 -0.699934 -1.472582
H     4.759662  0.345204  0.715270
H     5.302293  0.017292 -0.945127
H     5.814529 -1.049652  0.384077
H     3.980865 -2.148794 -0.940098
H     3.445701 -1.822541  0.707929
H     2.278100  0.267927 -0.080768
H     2.807704 -0.057192 -1.732820
H     1.523363 -2.216415 -1.723994
H     1.021327 -1.919772 -0.063063
H     0.285385 -0.239687 -2.364544
H    -0.147268  0.042825 -0.804885
N    -0.618473  1.568154  0.612878
C    -0.894959  2.751675 -0.197751
C     0.237906  3.085631 -1.166166
H    -1.113570  3.644174  0.431266
H    -1.810829  2.544615 -0.775649
H     1.166765  3.355991 -0.638630
H     0.460408  2.224441 -1.815643
H    -0.038313  3.941239 -1.803540
C     0.344726  1.756626  1.691420
C     0.506912  0.488220  2.519219
H     0.063203  2.604761  2.356313
H     1.318379  2.028774  1.250040
H    -0.447724  0.191078  2.985873
H     1.240758  0.638620  3.327077
H     0.848508 -0.350769  1.893429
H    -1.492018  1.215632  1.002947

35
ts-7,8     el energy= -1261.57741323
S    -1.743558 -2.333987  1.064867
C    -2.083541 -1.349564 -0.148122
S    -3.136405 -0.561237 -1.068633
C     4.842848 -0.572141 -0.327312
C     3.555269 -1.391562 -0.251236
C     2.315945 -0.607201 -0.687503
C     1.021506 -1.425167 -0.602485
N    -0.178653 -0.683810 -0.933117
H     4.786714  0.321413  0.317806
H     5.035759 -0.223268 -1.356229
H     5.718086 -1.159993 -0.005829
H     3.653576 -2.296573 -0.878140
H     3.407324 -1.754794  0.782127
H     2.208609  0.294609 -0.057515
H     2.449286 -0.242371 -1.722604
H     1.086813 -2.313915 -1.252667
H     0.894750 -1.810808  0.427404
H    -0.350926 -0.582570 -1.932825
H    -0.230951  0.245078 -0.469228
N    -0.696642  1.811154  0.537436
C    -1.008412  2.880283 -0.411808
C     0.123620  3.135668 -1.403711
H    -1.266083  3.828598  0.108439
H    -1.908500  2.567540 -0.965670
H     1.043524  3.477998 -0.903018
H     0.366043  2.217958 -1.964169
H    -0.165550  3.914212 -2.127960
C     0.225142  2.162219  1.614484
C     0.429856  0.990120  2.566300
H    -0.126398  3.052135  2.181839
H     1.193716  2.447329  1.169640
H    -0.525155  0.669245  3.015745
H     1.111078  1.265853  3.386812
H     0.856258  0.120255  2.042547
H    -1.564888  1.458319  0.941893

35
complex-8a     el energy= -1261.59200284
S    -1.860541 -1.074076  1.807739
C    -1.700394 -1.228427  0.147217
S    -2.747720 -1.744393 -1.049771
C     4.654610 -0.934409 -0.677613
C     3.395580 -1.492122 -0.016231
C     2.108509 -0.878212 -0.573341
C     0.860244 -1.435348  0.100647
N    -0.362292 -0.758527 -0.407838
H     4.732084  0.156810 -0.533780
H     4.655533 -1.125830 -1.764118
H     5.565444 -1.390978 -0.258246
H     3.360579 -2.588714 -0.144457
H     3.437326 -1.314759  1.073391
H     2.136165  0.218173 -0.441310
H     2.053739 -1.058220 -1.662662
H     0.748779 -2.515562 -0.081679
H     0.877008 -1.276900  1.187647
H    -0.428816 -0.866398 -1.426991
H    -0.312434  0.315595 -0.180748
N    -0.573623  1.870596  0.278879
C    -1.377750  2.495984 -0.782355
C    -0.660012  2.523794 -2.127744
H    -1.678657  3.524134 -0.496069
H    -2.302668  1.904519 -0.875154
H     0.250699  3.143011 -2.102047
H    -0.372290  1.507401 -2.444496
H    -1.321197  2.941266 -2.903174
C     0.560506  2.658261  0.773366
C     1.219481  1.989191  1.972931
H     0.235691  3.683605  1.045280
H     1.293872  2.770663 -0.042535
H     0.501496  1.851336  2.798119
H     2.053041  2.603409  2.347715
H     1.618193  0.996454  1.712672
H    -1.184659  1.639732  1.066596

35
complex-8b     el energy= -1261.58991382
S     1.580133 -1.595232  1.594296
C     1.096510 -1.804842  0.001220
S     1.654832 -2.785983 -1.229281
C    -4.929612  0.358202 -0.083803
C    -3.823917 -0.584387  0.388499
C    -2.469602 -0.282901 -0.259031
C    -1.370866 -1.216211  0.233206
N    -0.067892 -0.917458 -0.423390
H    -5.076994  0.288686 -1.174940
H    -4.687735  1.408867  0.150740
H    -5.892153  0.122589  0.397777
H    -3.722078 -0.518867  1.486524
H    -4.106597 -1.629815  0.171031
H    -2.559865 -0.363034 -1.358049
H    -2.183190  0.761583 -0.044821
H    -1.205993 -1.113817  1.314751
H    -1.611177 -2.270494  0.024161
H     0.228814  0.121382 -0.217120
H    -0.157159 -1.030850 -1.440380
N     0.932878  1.517734  0.280097
C     0.059649  2.672550  0.531450
C    -0.559351  3.238007 -0.741770
H     0.590512  3.479061  1.073180
H    -0.739219  2.322368  1.206513
H     0.193787  3.702232 -1.397630
H    -1.072819  2.452227 -1.319952
H    -1.299084  4.014891 -0.491921
C     2.136181  1.738076 -0.538654
C     3.131851  2.751890  0.021274
H     1.819124  2.034036 -1.552220
H     2.626417  0.756438 -0.644111
H     2.710921  3.769165  0.067230
H     4.031649  2.794086 -0.613496
H     3.451493  2.467515  1.038060
H     1.221940  1.106957  1.173146

35
ts-8,9     el energy= -1261.58827597
S     1.488688 -1.675349  1.608411
C     1.086415 -1.710099 -0.030481
S     1.833374 -2.470303 -1.324818
C    -4.976675  0.287251 -0.159484
C    -3.842275 -0.583786  0.377772
C    -2.498587 -0.299549 -0.298859
C    -1.372337 -1.166722  0.252180
N    -0.081349 -0.867474 -0.415666
H    -5.126832  0.127985 -1.240831
H    -4.764130  1.359795 -0.010124
H    -5.930396  0.063964  0.345244
H    -3.737942 -0.429548  1.466874
H    -4.097328 -1.650401  0.245934
H    -2.593394 -0.463131 -1.388480
H    -2.241406  0.766212 -0.168342
H    -1.226208 -0.999748  1.328679
H    -1.599827 -2.237383  0.114570
H     0.304015  0.304435 -0.130914
H    -0.182313 -0.964853 -1.431616
N     0.916892  1.398562  0.346356
C     0.015397  2.549775  0.558279
C    -0.514664  3.133814 -0.744291
H     0.521642  3.332914  1.148697
H    -0.819418  2.180070  1.174944
H     0.274926  3.633291 -1.326481
H    -0.965956  2.355117 -1.380135
H    -1.289990  3.885037 -0.528469
C     2.142033  1.621439 -0.455163
C     3.088470  2.669345  0.115934
H     1.835517  1.883931 -1.479614
H     2.645962  0.645344 -0.521008
H     2.643875  3.677232  0.121820
H     4.006492  2.714916 -0.490721
H     3.381763  2.414876  1.148106
H     1.192484  1.003949  1.254237

35
complex-9     el energy= -1261.59791927
S     1.186814 -1.212534  1.632611
C     0.947719 -1.714905 -0.022765
S     2.193938 -2.118861 -1.106050
C    -4.769719  0.626628 -0.200260
C    -3.856850 -0.464066  0.358527
C    -2.520289 -0.563812 -0.378703
C    -1.584462 -1.626758  0.198743
N    -0.327998 -1.704786 -0.528362
H    -5.003979  0.447826 -1.263619
H    -4.295669  1.621214 -0.130521
H    -5.725108  0.676557  0.346797
H    -3.665114 -0.276572  1.430586
H    -4.371754 -1.440406  0.310570
H    -2.701942 -0.770142 -1.450052
H    -2.008736  0.417784 -0.340016
H    -1.340196 -1.400069  1.246365
H    -2.086573 -2.612913  0.183389
H     0.298639  0.846829 -0.818604
H    -0.378918 -2.052740 -1.484183
N     0.844305  1.327654 -0.092801
C     0.040443  2.452048  0.465792
C    -0.424848  3.435469 -0.594264
H     0.650504  2.940722  1.237964
H    -0.814694  1.985477  0.977316
H     0.414864  3.957174 -1.078191
H    -1.017129  2.930729 -1.375756
H    -1.066566  4.199213 -0.129330
C     2.210889  1.626849 -0.635396
C     3.194875  1.989750  0.462797
H     2.113713  2.420778 -1.390685
H     2.526133  0.699156 -1.134663
H     2.936855  2.929380  0.976129
H     4.193820  2.116454  0.018885
H     3.253943  1.175939  1.202289
H     0.955183  0.562644  0.661669

35
complex-10     el energy= -1261.61727803
S    -0.244842 -0.814340 -0.594259
C    -0.512826  0.878507 -0.362179
S     0.668564  2.061949  0.104771
C    -5.637757 -1.362429  1.162981
C    -4.921244 -0.771474 -0.050706
C    -3.670457  0.027090  0.320473
C    -2.959414  0.620452 -0.900500
N    -1.758624  1.367287 -0.563652
H    -5.966014 -0.571235  1.858789
H    -4.973980 -2.040399  1.726052
H    -6.530622 -1.938186  0.868357
H    -4.637110 -1.584142 -0.743862
H    -5.619182 -0.123540 -0.613150
H    -3.937259  0.843625  1.016280
H    -2.955224 -0.622574  0.852322
H    -2.684108 -0.185149 -1.598343
H    -3.635341  1.308373 -1.435925
H     2.264721  0.728572  0.202060
H    -1.864617  2.360387 -0.375343
N     2.712054 -0.237864  0.096925
C     3.159470 -0.735182  1.420540
C     4.286318  0.092123  2.017593
H     3.445050 -1.792946  1.317810
H     2.265606 -0.698675  2.061710
H     5.216085  0.016319  1.432369
H     4.002459  1.154897  2.085031
H     4.505805 -0.263975  3.035790
C     3.665709 -0.223144 -1.038830
C     4.151834 -1.610650 -1.425300
H     4.503542  0.442387 -0.782095
H     3.119043  0.246210 -1.870827
H     4.759176 -2.076572 -0.633639
H     4.778724 -1.544080 -2.327712
H     3.303675 -2.276898 -1.651788
H     1.816211 -0.741876 -0.189438

126
complex-3'     el energy= -6508.73833034
Bi   -2.641133  0.191830 -0.349902
S    -3.443365  1.844833  1.944116
S    -4.149477  2.356163 -0.941942
S    -4.847642 -1.347007  0.628785
S    -3.847573 -1.556113 -2.194848
S    -0.404387  2.181472 -0.138108
S    -1.062675  0.766511 -2.709215
C    -4.004137  2.914635  0.719430
C    -4.206773  4.741413  2.354365
H    -3.978769  5.813015  2.245208
H    -3.341455  4.268858  2.839494
C    -5.466256  4.539243  3.191510
H    -5.335501  4.989558  4.188773
H    -5.672815  3.466361  3.322258
H    -6.343892  5.008200  2.717407
C    -4.810163  5.125317 -0.030277
H    -5.481526  5.841152  0.468386
H    -5.419364  4.575372 -0.761277
C    -3.662613  5.852792 -0.726635
H    -4.058675  6.568205 -1.465340
H    -3.015968  5.134895 -1.252215
H    -3.046520  6.412411 -0.004515
C    -4.847337 -2.160204 -0.903162
C    -6.498632 -3.780324 -0.055720
H    -7.359429 -4.244777 -0.560822
H    -6.884883 -2.942838  0.541289
C    -5.788804 -4.791886  0.839770
H    -6.488808 -5.192519  1.590580
H    -4.952590 -4.311816  1.368827
H    -5.392470 -5.638403  0.256080
C    -5.631643 -3.975948 -2.380015
H    -5.831906 -5.032669 -2.144226
H    -4.626675 -3.926858 -2.821259
C    -6.671851 -3.434021 -3.356078
H    -6.663744 -4.025579 -4.285737
H    -6.450895 -2.386946 -3.612322
H    -7.687222 -3.481860 -2.930151
C    -0.259639  2.055952 -1.878697
C     1.203491  4.039707 -1.872664
H     2.080672  4.269939 -2.494046
H     1.581227  3.663669 -0.913427
C     0.341303  5.281726 -1.671028
H     0.937239  6.082245 -1.203536
H    -0.509648  5.056676 -1.011361
H    -0.050129  5.661459 -2.628822
C     0.621067  2.909141 -4.012920
H     0.750966  3.947369 -4.355458
H    -0.317901  2.535022 -4.443846
C     1.796498  2.041528 -4.453937
H     1.895687  2.071738 -5.551050
H     1.640614  0.995615 -4.151339
H     2.742143  2.387658 -4.008770
N    -4.336750  4.186891  0.998531
N    -5.618127 -3.243160 -1.104159
N     0.474038  2.954142 -2.549611
Bi    1.657219 -0.085274  0.259327
S     2.184226 -1.963740 -1.940083
S     3.228791 -2.187154  0.879560
S     3.726274  1.383446 -1.123412
S     3.177944  1.714592  1.812243
S    -0.615467 -2.005838  0.465705
S     0.341412 -0.363982  2.799159
C     2.989640 -2.874282 -0.724900
C     3.163367 -4.811445 -2.227984
H     3.100850 -5.886213 -1.997249
H     2.175151 -4.496196 -2.591605
C     4.226484 -4.556929 -3.292576
H     4.001734 -5.150751 -4.193428
H     4.236908 -3.494531 -3.577509
H     5.228515 -4.834718 -2.932298
C     4.199800 -4.885145  0.031584
H     4.907707 -5.513863 -0.528815
H     4.810356 -4.184869  0.615443
C     3.310307 -5.731975  0.937635
H     3.928248 -6.298737  1.652801
H     2.619657 -5.093041  1.508473
H     2.713856 -6.454332  0.356887
C     4.066119  2.165535  0.384839
C     5.879930  3.455769 -0.674389
H     6.857818  3.748327 -0.260979
H     6.038078  2.548414 -1.273164
C     5.306278  4.573564 -1.539821
H     6.001662  4.814480 -2.359892
H     4.348373  4.261498 -1.980402
H     5.138321  5.492216 -0.954568
C     5.262705  3.884027  1.695523
H     5.608046  4.882612  1.385213
H     4.305738  4.020829  2.218082
C     6.282855  3.225624  2.618547
H     6.465497  3.866467  3.496184
H     5.909070  2.255080  2.972155
H     7.245255  3.064509  2.107327
C    -0.680075 -1.609708  2.173574
C    -2.361293 -3.386949  2.499708
H    -3.264473 -3.396400  3.127349
H    -2.690351 -3.160821  1.478807
C    -1.640136 -4.729610  2.556765
H    -2.312195 -5.532913  2.214185
H    -0.755379 -4.717982  1.902062
H    -1.312956 -4.970860  3.581228
C    -1.642010 -1.961000  4.410584
H    -1.932251 -2.888774  4.926512
H    -0.655129 -1.666408  4.794076
C    -2.666924 -0.857508  4.657184
H    -2.776298 -0.675773  5.738446
H    -2.346188  0.081665  4.182770
H    -3.654388 -1.128915  4.251063
N     3.429771 -4.119507 -0.958624
N     5.016313  3.114896  0.465312
N    -1.513660 -2.281986  2.980057
N     6.496195 -2.667194 -1.510495
C     6.451974 -1.391948 -0.793350
H     6.092152 -2.556935 -2.440096
H     7.466492 -2.950989 -1.661196
C     6.951214 -1.548696  0.639175
H     7.032662 -0.582722 -1.290527
H     5.407674 -1.044999 -0.772800
C     6.856764 -0.267510  1.469314
H     6.360445 -2.343478  1.126038
H     8.000442 -1.904705  0.625500
C     7.371276 -0.449901  2.896510
H     7.421708  0.541029  0.969268
H     5.805823  0.067557  1.496041
H     7.309145  0.482942  3.479304
H     6.783689 -1.214655  3.432454
H     8.425446 -0.777784  2.906177

126
ts-3',4'     el energy= -6508.66689575
Bi    2.605318 -0.243097 -0.346490
S     3.550811 -1.864438  1.925952
S     4.116365 -2.398276 -0.988262
S     4.886141  1.297971  0.496551
S     3.695533  1.532379 -2.249351
S     0.423668 -2.250704 -0.025027
S     0.954493 -0.846067 -2.629023
C     4.078286 -2.933316  0.685578
C     4.421542 -4.729973  2.331556
H     4.225368 -5.810103  2.246882
H     3.564869 -4.280064  2.852234
C     5.711588 -4.474486  3.105317
H     5.643107 -4.914608  4.113358
H     5.887422 -3.393569  3.212468
H     6.581417 -4.920799  2.596232
C     4.923739 -5.126450 -0.073790
H     5.643352 -5.811185  0.400978
H     5.477348 -4.565540 -0.839899
C     3.772086 -5.904152 -0.706251
H     4.158949 -6.615688 -1.453598
H     3.076322 -5.217287 -1.209926
H     3.210589 -6.474772  0.051016
C     4.763528  2.137504 -1.014700
C     6.427062  3.785277 -0.246278
H     7.235915  4.290186 -0.796584
H     6.880172  2.946743  0.300213
C     5.750367  4.749799  0.724022
H     6.489451  5.161703  1.430015
H     4.975819  4.225109  1.302179
H     5.279227  5.591947  0.191689
C     5.399241  4.003097 -2.501920
H     5.586934  5.060425 -2.258136
H     4.368125  3.933765 -2.874867
C     6.383788  3.510115 -3.558506
H     6.296934  4.119532 -4.472555
H     6.172893  2.462635 -3.821535
H     7.424345  3.576848 -3.201358
C     0.226313 -2.158999 -1.756042
C    -1.160638 -4.193336 -1.692507
H    -2.047911 -4.460812 -2.284814
H    -1.523312 -3.818443 -0.726987
C    -0.247434 -5.400324 -1.502206
H    -0.798678 -6.216414 -1.007482
H     0.612746 -5.134492 -0.870316
H     0.130593 -5.777981 -2.466311
C    -0.673038 -3.066771 -3.860062
H    -0.765922 -4.113062 -4.190498
H     0.239645 -2.658015 -4.315140
C    -1.892775 -2.254450 -4.286919
H    -1.991372 -2.275286 -5.384517
H    -1.792473 -1.205842 -3.969335
H    -2.818505 -2.655648 -3.846628
N     4.467011 -4.190619  0.964461
N     5.492406  3.245133 -1.244854
N    -0.490472 -3.090225 -2.400773
Bi   -1.718182  0.096532  0.246469
S    -2.259223  1.928057 -1.865432
S    -3.530450  1.911322  0.895157
S    -3.654044 -1.599616 -1.095906
S    -3.275218 -1.694053  1.879990
S     0.615517  1.952724  0.512637
S    -0.433767  0.394242  2.857310
C    -3.518330  2.647540 -0.786276
C    -2.966851  4.891821 -1.901442
H    -1.873547  4.772806 -1.850393
H    -3.282334  4.344963 -2.801059
C    -3.362053  6.356640 -2.041140
H    -2.999870  6.736725 -3.009331
H    -4.457417  6.482201 -2.016388
H    -2.924933  6.992705 -1.256905
C    -3.319809  4.901921  0.556418
H    -3.776790  5.901043  0.493822
H    -3.870136  4.356420  1.332491
C    -1.844849  4.997680  0.930973
H    -1.751967  5.416641  1.945723
H    -1.373627  4.004761  0.926709
H    -1.279351  5.650600  0.247868
C    -4.163131 -2.157962  0.467823
C    -6.051141 -3.357094 -0.579435
H    -7.089830 -3.478792 -0.234525
H    -6.045040 -2.540124 -1.313736
C    -5.540384 -4.647075 -1.215334
H    -6.176717 -4.931138 -2.069123
H    -4.511801 -4.510434 -1.581638
H    -5.544379 -5.480422 -0.494189
C    -5.712731 -3.459861  1.882069
H    -6.181842 -4.439156  1.698088
H    -4.835334 -3.635052  2.519366
C    -6.692123 -2.515089  2.573733
H    -7.012091 -2.940476  3.538720
H    -6.215088 -1.542942  2.766959
H    -7.592248 -2.348315  1.961106
C     0.663984  1.560715  2.224677
C     2.459550  3.231642  2.529208
H     3.369105  3.183459  3.146028
H     2.763307  2.985335  1.505599
C     1.831713  4.620298  2.589309
H     2.554700  5.375244  2.240316
H     0.944163  4.668271  1.940664
H     1.528414  4.885339  3.615344
C     1.672152  1.857284  4.448862
H     2.023850  2.765000  4.962640
H     0.674078  1.620316  4.843033
C     2.631955  0.693383  4.680885
H     2.743725  0.500647  5.760107
H     2.248938 -0.222527  4.206743
H     3.628997  0.906957  4.263376
N    -3.596427  4.227895 -0.732499
N    -5.252443 -2.946274  0.583081
N     1.547402  2.185457  3.020319
N    -4.924326  2.589269 -1.436699
C    -5.863734  1.483210 -1.150941
H    -4.738811  2.592897 -2.443053
H    -4.830842  3.812976 -1.054323
C    -6.839886  1.766647 -0.015049
H    -6.420119  1.286700 -2.081433
H    -5.269206  0.581327 -0.938028
C    -7.661328  0.522187  0.332386
H    -6.274694  2.087012  0.873874
H    -7.506978  2.602946 -0.294405
C    -8.615068  0.735530  1.505813
H    -8.230000  0.193573 -0.557403
H    -6.965571 -0.301128  0.571032
H    -9.194879 -0.175008  1.728997
H    -8.062768  1.010134  2.420289
H    -9.335522  1.545311  1.298226

126
complex-4'     el energy= -6508.70838146
Bi    2.355103 -0.004984 -0.736050
S     3.814942 -1.517025  1.230332
S     4.449260 -1.438667 -1.710272
S     4.146726  2.042342  0.203321
S     2.498189  2.421740 -2.273550
S     0.628159 -2.386345 -0.628583
S     0.964395 -0.791043 -3.156841
C     4.821390 -1.987527 -0.089782
C     6.220652 -3.323096  1.429576
H     6.712236 -4.295107  1.270229
H     5.285523 -3.516619  1.973331
C     7.121920 -2.386694  2.229235
H     7.361467 -2.834744  3.207128
H     6.618044 -1.424153  2.403352
H     8.069593 -2.193183  1.700986
C     6.784101 -3.182614 -0.991999
H     7.788196 -3.305593 -0.557145
H     6.846352 -2.355369 -1.713014
C     6.333778 -4.466061 -1.684327
H     7.046439 -4.737281 -2.479757
H     5.341749 -4.331705 -2.141140
H     6.278232 -5.306902 -0.974196
C     3.411695  3.098202 -0.959305
C     4.303469  5.051623  0.252692
H     4.716568  5.998565 -0.127947
H     5.154278  4.402044  0.499449
C     3.444681  5.295840  1.490916
H     4.045486  5.770570  2.283541
H     3.053253  4.343504  1.877981
H     2.594043  5.958999  1.265531
C     2.927832  5.370853 -1.794807
H     2.679189  6.286363 -1.235264
H     1.983568  4.934908 -2.147650
C     3.838767  5.690408 -2.976608
H     3.350451  6.413446 -3.649981
H     4.055260  4.776864 -3.550722
H     4.794243  6.126614 -2.642705
C     0.206046 -2.088252 -2.306999
C    -1.322071 -4.030590 -2.248150
H    -2.319791 -4.149009 -2.694417
H    -1.483495 -3.782035 -1.192689
C    -0.499508 -5.307303 -2.387416
H    -1.022777 -6.147435 -1.902915
H     0.481279 -5.187728 -1.902549
H    -0.335951 -5.570567 -3.445262
C    -1.081948 -2.667210 -4.317828
H    -1.347072 -3.650703 -4.735150
H    -0.208533 -2.300115 -4.874246
C    -2.247968 -1.690453 -4.445205
H    -2.503969 -1.548129 -5.507863
H    -1.980432 -0.713297 -4.015771
H    -3.140792 -2.061376 -3.918643
N     5.885453 -2.784722  0.102323
N     3.543377  4.434355 -0.844013
N    -0.685130 -2.883229 -2.916952
Bi   -1.674547 -0.745299  0.732963
S    -1.509336  1.182601 -1.287771
S    -3.228707  1.338924  1.296546
S    -3.753378 -1.695842 -1.011801
S    -3.785312 -2.394955  1.908043
S     0.606403  0.865783  1.660684
S    -0.352042 -1.432855  3.330907
C    -2.921550  1.966879 -0.428527
C    -2.451529  4.304508 -1.535244
H    -1.492196  4.033840 -1.991774
H    -3.247890  3.883943 -2.161535
C    -2.620581  5.808129 -1.378985
H    -2.591985  6.280109 -2.373407
H    -3.593112  6.058322 -0.922185
H    -1.827019  6.266662 -0.769932
C    -1.417605  3.874515  0.734325
H    -1.715896  4.778512  1.286734
H    -1.423399  3.037970  1.444726
C    -0.035691  4.050456  0.127927
H     0.686455  4.102058  0.955547
H     0.246434  3.198492 -0.501702
H     0.063431  4.976342 -0.458467
C    -4.614712 -2.246150  0.394922
C    -6.673479 -2.426421 -0.956916
H    -7.712510 -2.165744 -0.702556
H    -6.258889 -1.590060 -1.536058
C    -6.626817 -3.713307 -1.775905
H    -7.213474 -3.599355 -2.702038
H    -5.588848 -3.953076 -2.052628
H    -7.041285 -4.564320 -1.211343
C    -6.722604 -2.934191  1.476429
H    -7.529365 -3.592991  1.118847
H    -6.087365 -3.529494  2.145811
C    -7.292632 -1.726850  2.216835
H    -7.886464 -2.054156  3.085635
H    -6.475591 -1.083328  2.576772
H    -7.946600 -1.127188  1.562571
C     0.822555 -0.213116  3.034772
C     2.886701  1.007418  3.637591
H     3.843813  0.610086  4.007764
H     3.007339  1.170821  2.561249
C     2.535879  2.320381  4.330658
H     3.337345  3.057650  4.163788
H     1.599330  2.729599  3.922199
H     2.413020  2.189475  5.418220
C     2.066597 -0.863872  5.055225
H     2.586702 -0.239205  5.797745
H     1.079189 -1.113260  5.467840
C     2.860938 -2.135343  4.771376
H     2.990859 -2.711654  5.701961
H     2.329810 -2.765780  4.043408
H     3.856814 -1.905212  4.362470
N    -2.547631  3.581825 -0.230941
N    -5.929150 -2.535302  0.304939
N     1.872045 -0.035631  3.854758
N    -4.068987  1.943425 -1.269932
C    -5.433105  1.787211 -0.770455
H    -3.880999  1.327437 -2.054227
H    -3.397759  3.924883  0.227734
C    -5.991459  3.017203 -0.055094
H    -6.054863  1.578883 -1.656783
H    -5.510727  0.908583 -0.104165
C    -7.435165  2.820837  0.413534
H    -5.368285  3.239755  0.830384
H    -5.928392  3.893444 -0.726865
C    -8.002887  4.036416  1.144443
H    -8.071277  2.580188 -0.458040
H    -7.477928  1.937356  1.075541
H    -9.041162  3.865064  1.472412
H    -7.406921  4.276738  2.041505
H    -8.001877  4.930711  0.497627

