8
C2H6, Final energy is   -79.7686571974059     
C         2.0092217727    3.8901016070   16.0111013223
C         0.5368982273    3.6338683931   16.3798586777
H         2.3001515051    3.3171910023   15.1152803346
H         2.6820629857    3.5943131054   16.8327895711
H         2.1861334934    4.9574635417   15.7995280913
H         0.3599865070    2.5665064585   16.5914319086
H        -0.1359429859    3.9296568944   15.5581704288
H         0.2459684947    4.2067789976   17.2756796656

5
CH4, Final energy is   -40.4881648053604
H         4.8287658942   -4.8669443354   17.7763413889
C         3.7477714855   -4.6631897233   17.7898495477
H         3.2035384226   -5.5862616311   18.0390013612
H         3.4297756727   -4.3060216954   16.7990830996
H         3.5291805249   -3.8933826148   18.5448276025
 
4
CH3-radical, Final energy is   -39.8081776416933     
C         0.8600598519   -0.1098525494   -0.0919626975
H         0.2744795639   -0.2739946259   -0.9962300395
H         0.7378689965   -0.7728003954    0.7642692556
H         1.5675915878    0.7176475706   -0.0440765185

4
CH3-anion, Final energy is   -39.7587598959622
C        -3.6662850368    0.5476648724   -0.1148066918
H        -3.3731007057   -0.5478727759    0.0388801659
H        -3.3730388648    0.9622643058    0.9107442277
H        -4.7969010027    0.4588887578    0.0388337981

4
CH3-cation, Final energy is   -39.4527409050113
C         0.8600220797   -0.1098211445   -0.0919600827
H         0.2685102320   -0.2756815353   -1.0054723458
H         0.7366382810   -0.7795808265    0.7730177239
H         1.5748294074    0.7260835063   -0.0435852953
 
100
1, Final energy is   -2157.12523021786     
C         7.1735015529   -2.5427285061   17.0421586219
H         6.8690016510   -2.1031435912   16.0926412338
N         6.9439440547   -3.9367764886   17.1344737960
P         8.3656913757   -6.4447412379   18.0926022835
Pd        8.4257514880   -5.4178699902   16.0498562612
C         7.7917174749   -1.7519447310   17.9573802843
N         7.8511987974   -4.3925291618   14.1852145824
P         5.2968731935   -5.9957485598   13.5776541280
Pd        5.8481425314   -4.7044895240   15.3775519639
C         8.4056493080   -2.2699018237   19.2381210488
H         7.6929390241   -2.2576893853   20.0844328465
H         9.2705332593   -1.6466101928   19.5242399121
H         8.7527291984   -3.3065221482   19.1252239726
C         7.8946474143   -0.2634398424   17.7149500404
H         7.4677750253    0.0203005680   16.7401648564
H         8.9480500577    0.0731238927   17.7461031000
H         7.3619930390    0.3089722456   18.4990891438
C         6.4591632489   -4.4097247398   18.3770764411
C         5.4541049412   -3.7112545537   19.0946755051
H         5.1279058960   -2.7451250340   18.7100459068
C         4.8786533643   -4.2527223516   20.2466786995
H         4.0883483098   -3.6988655078   20.7588216623
C         5.2827352493   -5.5106290597   20.7341744885
H         4.8153705419   -5.9408667483   21.6216218430
C         6.3002115032   -6.2004678565   20.0631837154
H         6.6436040665   -7.1727083415   20.4242956157
C         6.8975955294   -5.6442415999   18.9193077805
C         9.6197456632   -6.8421026667   15.1198669310
H         9.1774321346   -7.0293062849   14.1295463715
H         9.6776207904   -7.7796873988   15.6946419046
H        10.6286685094   -6.4097004722   14.9977180976
C         9.8486805362   -6.0789303153   19.1810285000
C         9.7151464518   -5.7546833650   20.5421242669
H         8.7231074956   -5.7137806980   20.9939046081
C        10.8579669266   -5.4619686795   21.3035362093
H        10.7530130337   -5.2000386284   22.3584309049
C        12.1295655838   -5.5003227023   20.7092099455
H        13.0166060952   -5.2701323900   21.3029903418
C        12.2603514659   -5.8245486130   19.3478212237
H        13.2475091040   -5.8463954657   18.8814082722
C        11.1210166527   -6.1091632550   18.5809568147
H        11.2059992685   -6.3386846698   17.5172265152
C         8.0479978518   -8.2791613242   18.2649260626
C         8.7706224249   -9.0889406495   19.1568640173
H         9.5768474493   -8.6592316184   19.7537141857
C         8.4418941957  -10.4496001685   19.2791894308
H         9.0031385799  -11.0821520701   19.9703070585
C         7.3906988807  -10.9907385133   18.5224110817
H         7.1323219405  -12.0467800776   18.6266880011
C         6.6733841197  -10.1763277956   17.6284480617
H         5.8608202119  -10.5888953700   17.0294603349
C         7.0063286063   -8.8222438336   17.4905159194
H         6.4681653256   -8.1837531441   16.7881067226
C         9.2146356583   -2.3218598556   14.5961950564
C         8.2329968031   -3.0373080867   13.9962538704
H         7.6167620380   -2.5164939052   13.2480242827
C        10.2272263943   -2.8542077586   15.5798493729
H         9.8841172342   -2.6998529366   16.6186425436
H        11.1860092000   -2.3179092238   15.4621657276
H        10.4121541777   -3.9310782398   15.4438800398
C         9.3262284339   -0.8417608090   14.3025554338
H         8.5592310660   -0.5038714927   13.5869170098
H        10.3228154793   -0.5952426511   13.8910486134
H         9.2153945863   -0.2499653363   15.2286014057
C         7.9089380971   -5.1208383808   12.9705582085
C         9.0594004402   -5.0442309784   12.1434200704
H         9.8750747678   -4.3964499228   12.4666776038
C         9.1594246971   -5.7888011390   10.9654352059
H        10.0661109451   -5.7156024824   10.3603829143
C         8.1128100858   -6.6401842631   10.5636692257
H         8.1915859294   -7.2262574919    9.6464289454
C         6.9606268158   -6.7180234286   11.3555361980
H         6.1328728769   -7.3628407575   11.0544273595
C         6.8542231428   -5.9623405837   12.5362041659
C         4.1022613204   -5.0576233941   16.4396090500
H         4.3375891609   -5.8330071523   17.1864675427
H         3.2582036365   -5.3777183501   15.8084061679
H         3.8596789495   -4.1103944445   16.9492633565
C         3.8654596385   -5.4836085998   12.4848878760
C         3.3210831909   -4.2045591648   12.6952672728
H         3.7242502585   -3.5880200415   13.5029016131
C         2.2688535388   -3.7516840666   11.8840391578
H         1.8459006304   -2.7583374730   12.0475820946
C         1.7558852744   -4.5795255950   10.8720160479
H         0.9336705897   -4.2289441418   10.2448204368
C         2.2917283142   -5.8633909224   10.6721374452
H         1.8871210290   -6.5105833387    9.8910173274
C         3.3467567690   -6.3176662145   11.4776263227
H         3.7519504347   -7.3210033340   11.3370734810
C         5.0120225738   -7.8145592470   13.9155332621
C         3.7145489542   -8.3091557176   14.1442365488
H         2.8556794993   -7.6394922860   14.0783902805
C         3.5274709307   -9.6693518455   14.4344218866
H         2.5190002591  -10.0520336025   14.6040627256
C         4.6317320216  -10.5357055539   14.4990867455
H         4.4829177035  -11.5955872228   14.7161676988
C         5.9273787846  -10.0364440811   14.2850574408
H         6.7905111992  -10.7014734601   14.3465602969
C         6.1204624610   -8.6774894091   13.9974980072
H         7.1243436141   -8.2857671790   13.8321951443

96
1-CH3 radical, Final energy is   -2117.22838685054     
C         7.0679231049   -2.5277259247   17.0761883605
H         6.7858765616   -2.1023715157   16.1123134825
N         6.8094622909   -3.8857878769   17.1760051189
P         8.4622461091   -6.4317642131   17.9959876527
Pd        8.4569366536   -5.4061978936   15.9376502933
C         7.7139937858   -1.7224778090   17.9778042794
N         7.7565025210   -4.3690911247   14.1478411267
P         5.2935164858   -6.1025920881   13.6651762419
Pd        5.8129879909   -4.7841410460   15.4629893956
C         8.3664319099   -2.2271156564   19.2427774975
H         7.6731362218   -2.2421598434   20.1046280789
H         9.2169575480   -1.5781605871   19.5130872087
H         8.7428280853   -3.2521256927   19.1151817400
C         7.8299712796   -0.2437584237   17.6976332587
H         7.3674842553    0.0279610537   16.7361305760
H         8.8898884654    0.0732981166   17.6764189209
H         7.3425006735    0.3543117642   18.4919613577
C         6.4775450560   -4.4294979960   18.4359974798
C         5.4875475402   -3.7937097417   19.2282580297
H         5.0918776389   -2.8396726602   18.8794229905
C         5.0024179434   -4.3840157223   20.3973950262
H         4.2206708452   -3.8777870717   20.9683171811
C         5.4913815275   -5.6330368206   20.8220485277
H         5.1000430325   -6.1083315204   21.7232745673
C         6.4927573205   -6.2599230489   20.0695918962
H         6.8942505159   -7.2246854534   20.3867150049
C         7.0061454037   -5.6601650238   18.9054704376
C         9.9454079405   -6.0736974702   19.1040689071
C         9.8203953351   -5.7317024592   20.4623897573
H         8.8323790315   -5.6823678857   20.9207422815
C        10.9655176810   -5.4326442342   21.2183174108
H        10.8619996304   -5.1572949808   22.2701121353
C        12.2367029289   -5.4835859706   20.6246843119
H        13.1254185688   -5.2486415084   21.2142251350
C        12.3629012509   -5.8259284483   19.2675346626
H        13.3486477487   -5.8576425514   18.7985426759
C        11.2196945450   -6.1137041033   18.5074230667
H        11.3045099364   -6.3520189268   17.4445765822
C         8.1191456533   -8.2659230141   18.2085775811
C         8.8864182541   -9.0946225962   19.0439626393
H         9.7386152327   -8.6823425229   19.5872118762
C         8.5439965948  -10.4507236493   19.1843151117
H         9.1415052796  -11.0954105862   19.8327461119
C         7.4313541759  -10.9710895448   18.5050535909
H         7.1615596106  -12.0225737826   18.6251828658
C         6.6647128068  -10.1377918453   17.6710409448
H         5.7983382259  -10.5331047667   17.1388270016
C         7.0117667074   -8.7895797592   17.5133949940
H         6.4264990997   -8.1395871983   16.8585962474
C         8.9791798415   -2.2104190676   14.4466274560
C         8.0424081776   -3.0120559475   13.8813963092
H         7.3888786603   -2.5680768490   13.1148414566
C        10.0325762837   -2.6523718185   15.4328553250
H         9.7138923858   -2.4626089327   16.4735297933
H        10.9674960986   -2.0876059188   15.2656813939
H        10.2603060417   -3.7285068595   15.3412571211
C         9.0011525276   -0.7393196608   14.0930292034
H         8.2195998077   -0.4815107279   13.3597332002
H         9.9831221227   -0.4470514138   13.6764349454
H         8.8458174929   -0.1147474080   14.9914903379
C         7.8785783679   -5.2144848805   13.0251343411
C         9.0168315174   -5.1391912797   12.1767128933
H         9.7586308771   -4.3672427271   12.3875743909
C         9.2018172846   -6.0493142386   11.1335586856
H        10.1004427461   -5.9805382648   10.5157907599
C         8.2561730732   -7.0641072549   10.8862094021
H         8.4127467270   -7.7876452681   10.0843051743
C         7.0996239870   -7.1218610904   11.6751901614
H         6.3479986329   -7.8917187456   11.4896895899
C         6.9001406925   -6.1967177427   12.7135458357
C         4.1134270892   -5.2495070537   16.5681245447
H         4.4262952486   -5.9784276810   17.3327455721
H         3.3012700776   -5.6663048906   15.9529954418
H         3.7903179031   -4.3130557687   17.0524145520
C         4.0032543793   -5.4213371379   12.4840428804
C         3.2950725102   -4.2738726132   12.8805354238
H         3.5037016133   -3.8366763574   13.8602791006
C         2.3429461054   -3.7088601384   12.0159466211
H         1.7932604278   -2.8165970917   12.3227632716
C         2.1038676262   -4.2883495703   10.7599935625
H         1.3680990976   -3.8452644322   10.0854936104
C         2.8114205756   -5.4380683976   10.3670867571
H         2.6275263076   -5.8876393751    9.3890158456
C         3.7613723128   -6.0061313925   11.2281594890
H         4.3184904149   -6.8928113319   10.9230283520
C         4.8001203724   -7.8887358730   13.9227101907
C         3.4510270651   -8.2773463988   13.8434198775
H         2.6884685559   -7.5377970958   13.5940955663
C         3.0952047892   -9.6169080873   14.0656549851
H         2.0469900288   -9.9158636649   14.0017040554
C         4.0847385052  -10.5701636533   14.3562930789
H         3.8076171669  -11.6141111855   14.5166168355
C         5.4322070665  -10.1793395465   14.4363089334
H         6.2063115171  -10.9146228046   14.6624617961
C         5.7922488587   -8.8392981049   14.2307215791
H         6.8385640350   -8.5361126328   14.2960086788

50
m1, Final energy is   -1078.52087463793     
N         7.6237242567   -4.4081103594   13.8931306291
P         5.2280298592   -6.0658680225   13.4332312487
Pd        5.8563804081   -4.6475287684   15.1009478059
C         8.2917053807   -2.3394196925   15.0155756071
C         8.3448352295   -3.2343626843   13.9854507255
H         8.9964695369   -2.9793558776   13.1397183454
C         7.4055431573   -2.5015810544   16.2285490279
H         6.4205220560   -2.0134200882   16.1084325867
H         7.8675524223   -2.0631039463   17.1319007523
H         7.2309324216   -3.5830304280   16.4742164048
C         9.1225359878   -1.0795882281   14.9765523818
H         9.7418240081   -1.0293581696   14.0663780488
H         9.7950845916   -1.0169581337   15.8546176859
H         8.4914538198   -0.1696338131   15.0061261648
C         7.8457790770   -5.2900415340   12.8570910794
C         9.0585144087   -5.3728337929   12.1015537673
H         9.8831533123   -4.7030637946   12.3449955362
C         9.2281618632   -6.3331905660   11.1047297479
H        10.1773478167   -6.3672563750   10.5639466257
C         8.2207175048   -7.2731489047   10.8005166324
H         8.3718462768   -8.0255268797   10.0251582805
C         7.0210310477   -7.2213006556   11.5201970230
H         6.2247073137   -7.9416343613   11.3196640411
C         6.8316809722   -6.2441240131   12.5104660787
C         4.2111116446   -4.9597752010   16.3316482911
H         4.5219620767   -5.6404078870   17.1438646575
H         3.3300826142   -5.3846507272   15.8268507057
H         3.9503416365   -3.9665928445   16.7463865574
C         3.9317669395   -5.2741144988   12.3372126292
C         3.2450679195   -4.1372345935   12.7965503800
H         3.4839617326   -3.7312423008   13.7820422814
C         2.2684952768   -3.5389041781   11.9833675991
H         1.7345859137   -2.6557491563   12.3399133489
C         1.9829051571   -4.0740714584   10.7176483008
H         1.2256757608   -3.6056691939   10.0854978545
C         2.6717770315   -5.2113454673   10.2614968852
H         2.4537348062   -5.6260326292    9.2753058573
C         3.6462568139   -5.8142704462   11.0699243222
H         4.1889846356   -6.6908467933   10.7126711208
C         4.5819399234   -7.7819934751   13.7791200902
C         3.1958722447   -8.0073317580   13.8658744080
H         2.4985698063   -7.1892849154   13.6778445377
C         2.7185331986   -9.2883946887   14.1817925895
H         1.6429012584   -9.4635917233   14.2472998873
C         3.6208775096  -10.3406566622   14.4083913128
H         3.2473771696  -11.3377928113   14.6500307452
C         5.0044446179  -10.1107733079   14.3243088208
H         5.7080060297  -10.9274931469   14.4980137239
C         5.4892681046   -8.8307672164   14.0180287732
H         6.5619674491   -8.6445727761   13.9497680932

50
TS-m1, Final energy is   -1078.48989294119
N         7.3959009983   -4.3165667659   13.9692419553
P         5.0513784551   -6.1165084910   13.6792241521
Pd        5.8036006143   -4.8089347154   15.5265771260
C         7.9559450026   -2.2973913524   15.1727669528
C         8.1236898491   -3.2149958865   14.0954707580
H         8.9551805133   -3.0233873705   13.4026068722
C         6.7299479091   -2.1807303869   15.8260367051
H         5.8016420953   -2.2993070915   15.2680335110
H         6.6535933730   -1.5667424087   16.7270031694
H         6.3947734587   -3.7759589519   16.6711620814
C         9.1996881596   -1.5954949825   15.6901200443
H         9.8619649611   -1.3095439690   14.8551245963
H         9.7880635957   -2.2553558497   16.3554568469
H         8.9491514115   -0.6839571380   16.2532934162
C         7.6341778015   -5.2522286480   12.9412243334
C         8.8457431258   -5.3411091822   12.2060566877
H         9.6585861866   -4.6432184292   12.4065045473
C         9.0432767389   -6.3481840358   11.2568602583
H         9.9917120370   -6.3908368233   10.7169993001
C         8.0518763508   -7.3146677566   11.0135437355
H         8.2145699048   -8.1050981023   10.2788215425
C         6.8544616127   -7.2575655722   11.7402178183
H         6.0802658396   -8.0123062621   11.5879589721
C         6.6365179071   -6.2361444982   12.6774198247
C         4.5068503683   -5.4154857298   17.0222766471
H         5.0912056950   -5.8088501753   17.8698438631
H         3.8406312614   -6.2018165361   16.6323137192
H         3.9124151177   -4.5509499453   17.3623531164
C         3.8385956055   -5.2408861089   12.5403764267
C         2.7806784134   -4.5246291131   13.1307279205
H         2.7049263563   -4.4765693800   14.2190004115
C         1.8442283776   -3.8657179155   12.3195757607
H         1.0257613161   -3.3080256830   12.7796043942
C         1.9660371979   -3.9140987565   10.9204849919
H         1.2399626265   -3.3954659552   10.2909816808
C         3.0275694187   -4.6210182149   10.3323260621
H         3.1307109898   -4.6524126889    9.2455295545
C         3.9646934027   -5.2849078182   11.1403119560
H         4.7994133527   -5.8235502193   10.6889808113
C         4.4266457343   -7.8806987416   13.7766195502
C         3.5596354641   -8.4328671635   12.8166784053
H         3.2022921960   -7.8167723081   11.9894467159
C         3.1512679229   -9.7712223336   12.9339172999
H         2.4785735966  -10.2003219372   12.1880256202
C         3.6049089271  -10.5540670245   14.0084225331
H         3.2858720718  -11.5945253047   14.0981558703
C         4.4609198202   -9.9966777631   14.9734947782
H         4.8036711569  -10.6005306979   15.8162722357
C         4.8684264304   -8.6586961198   14.8631604836
H         5.5173992787   -8.2060016963   15.6163939847

50
m1a, Final energy is   -1078.49994777373     
N         7.2467362676   -4.3787052967   14.1433043582
P         4.9564710771   -6.1704095925   13.7175210458
Pd        5.8594413714   -5.1579696413   15.7706892718
C         7.4220827812   -2.0241146176   14.8318171601
C         7.7042758757   -3.1729545139   13.9700628895
H         8.3706010567   -2.9722716097   13.1140597533
C         6.2580042587   -1.8972393403   15.5112384211
H         5.4726341823   -2.6521265025   15.4488166648
H         6.0747049445   -1.0202045819   16.1369495402
H         6.5764312334   -4.5957267853   17.0663675695
C         8.4958940291   -0.9509628453   14.8484647154
H         8.7429563669   -0.6219944749   13.8234552046
H         9.4292909935   -1.3298676348   15.3004904710
H         8.1664439054   -0.0734010736   15.4232988317
C         7.6037412420   -5.3857338282   13.1985475963
C         8.8962758592   -5.4875255419   12.6435319250
H         9.6690353328   -4.7835565596   12.9565025463
C         9.1979477412   -6.5144861715   11.7381443189
H        10.2069514094   -6.5889929486   11.3279040093
C         8.2203570289   -7.4563599663   11.3798179013
H         8.4607658773   -8.2612623497   10.6827644173
C         6.9359449978   -7.3734630255   11.9438443025
H         6.1738256998   -8.1150508567   11.6965276965
C         6.6245934056   -6.3502304394   12.8489315078
C         4.6448464898   -5.9657566285   17.2367017043
H         5.2334907499   -6.5351472331   17.9723709536
H         3.9238971205   -6.6350540704   16.7373371409
H         4.1081508496   -5.1573227939   17.7601583411
C         3.9508847020   -5.1545921796   12.4924058828
C         2.9944501816   -4.2639617769   13.0140689946
H         2.8716851187   -4.1821408964   14.0966388665
C         2.2238326313   -3.4741246464   12.1461562680
H         1.4852539433   -2.7813707704   12.5546353822
C         2.4120659865   -3.5670235753   10.7573299096
H         1.8166539607   -2.9481068295   10.0827870644
C         3.3751057276   -4.4471725524   10.2360551587
H         3.5307184983   -4.5130260231    9.1570164115
C         4.1453270245   -5.2399418364   11.1015652318
H         4.9068700830   -5.9114891785   10.7012911169
C         4.2387184029   -7.9025961467   13.6352542146
C         3.3351784914   -8.3209242113   12.6420730576
H         3.0165003256   -7.6235627364   11.8654108591
C         2.8355964277   -9.6337746891   12.6619130484
H         2.1316063894   -9.9568316609   11.8917810776
C         3.2379248341  -10.5261268022   13.6687898149
H         2.8463938577  -11.5454602926   13.6830492429
C         4.1361901698  -10.1045401922   14.6640291209
H         4.4415102112  -10.7934169672   15.4543595956
C         4.6328077062   -8.7927943024   14.6535119170
H         5.3139321789   -8.4461328105   15.4342565063

50
TS-m1a, Final energy is   -1078.48801789800
N         7.2149595903   -4.4718089902   14.1714184332
P         5.0267405354   -6.3996293421   13.9023896842
Pd        5.9051223991   -5.1550134795   15.8992709034
C         7.2167409893   -2.0478353459   14.5974296885
C         7.5276008085   -3.2539361081   13.8301655423
H         8.0960661853   -3.0928367620   12.8985118298
C         6.1037662573   -1.9360149139   15.3602825834
H         5.3767944633   -2.7474960735   15.4251640345
H         5.9009350641   -1.0177848806   15.9172956324
H         6.2304361576   -4.6069409224   17.3587554589
C         8.1977181120   -0.9024672099   14.4168494140
H         8.3298457440   -0.6606931774   13.3473359175
H         9.1940539562   -1.1668519517   14.8123498996
H         7.8498168069    0.0029723120   14.9352845168
C         7.6258146101   -5.5290996492   13.3143059015
C         8.9220010844   -5.5895115499   12.7615700572
H         9.6415839984   -4.8083088762   13.0127178059
C         9.2893146598   -6.6628336599   11.9386940320
H        10.2998290975   -6.7042655396   11.5271464731
C         8.3702026284   -7.6869759862   11.6591206680
H         8.6568661456   -8.5246561802   11.0203885883
C         7.0808455480   -7.6389760745   12.2160578112
H         6.3658184473   -8.4384937494   12.0162216304
C         6.7039281905   -6.5726460579   13.0444309472
C         5.0287248419   -5.5753385077   17.8348333775
H         5.5581342645   -5.6057939242   18.7978651268
H         4.7203371315   -6.6059024466   17.5935431324
H         4.1494986491   -4.9220389005   17.9348818103
C         4.1486847979   -5.1954179458   12.7419601790
C         3.4506399499   -4.1204426472   13.3190097009
H         3.4207993101   -4.0311384528   14.4076845525
C         2.8276077751   -3.1658233514   12.4988345294
H         2.2893301342   -2.3295506458   12.9501595277
C         2.9048981471   -3.2831887144   11.1015627576
H         2.4251304588   -2.5377698225   10.4636703599
C         3.6058630674   -4.3557976569   10.5230894541
H         3.6726562469   -4.4446827878    9.4364954198
C         4.2284647425   -5.3104066667   11.3417841287
H         4.7849455051   -6.1384492351   10.8982678262
C         4.2183492568   -8.0673186582   13.5489083383
C         3.0723229534   -8.1980198143   12.7431119601
H         2.6474058712   -7.3195312178   12.2561198964
C         2.4786047557   -9.4580894129   12.5622600722
H         1.5882827139   -9.5500451676   11.9362085629
C         3.0278356897  -10.5936681037   13.1774041613
H         2.5662976485  -11.5727412291   13.0332529464
C         4.1718768199  -10.4656679815   13.9840282109
H         4.6017879739  -11.3445592510   14.4693103440
C         4.7601420033   -9.2077019500   14.1774802244
H         5.6415778121   -9.1098113405   14.8161159469

50
TS-m1b, Final energy is   -1078.47031697
N           7.437834      -4.392023      14.007674
P           5.085253      -5.939042      13.260437
Pd          5.572984      -4.413462      14.937339
C           7.867148      -2.725580      15.670703
C           8.272002      -3.461523      14.590643
H           9.283250      -3.337341      14.190596
C           6.417661      -2.667207      16.068482
H           5.837077      -1.925751      15.488464
H           6.301864      -2.412876      17.137003
C           8.828652      -1.863658      16.459299
H           9.857464      -1.955527      16.075801
H           8.840635      -2.161093      17.525533
H           8.551729      -0.792364      16.434925
C           7.728799      -5.160914      12.904688
C           8.992330      -5.198023      12.239401
H           9.801988      -4.550747      12.575845
C           9.211061      -6.060573      11.164772
H          10.192204      -6.060936      10.682971
C           8.200727      -6.921596      10.686488
H           8.385918      -7.584323       9.839906
C           6.949715      -6.899340      11.315825
H           6.147014      -7.552651      10.965298
C           6.707941      -6.037822      12.399142
C           3.838539      -5.335172      12.035905
C           3.540855      -3.957110      12.022213
H           4.014210      -3.302741      12.758803
C           2.647192      -3.439474      11.072494
H           2.421652      -2.371039      11.065917
C           2.037371      -4.295055      10.140141
H           1.336767      -3.892756       9.405471
C           2.324333      -5.670743      10.157022
H           1.848849      -6.338691       9.435483
C           3.222999      -6.191762      11.099632
H           3.438272      -7.261386      11.118073
C           4.572404      -7.666022      13.652868
C           3.214641      -7.947835      13.918812
H           2.463076      -7.165720      13.795554
C           2.829555      -9.232747      14.327389
H           1.776591      -9.444572      14.524925
C           3.794155     -10.243250      14.480768
H           3.492447     -11.243302      14.798813
C           5.146661      -9.963421      14.225729
H           5.899940     -10.745141      14.344023
C           5.538627      -8.679700      13.816216
H           6.588134      -8.460642      13.615250
H           5.223372      -3.720859      16.384456
C           3.771889      -4.409879      16.232359
H           3.652858      -5.478369      16.451160
H           3.020662      -4.051504      15.515047
H           3.642700      -3.844735      17.169243

50
m1b, Final energy is   -1078.51654502083
N         7.4128198203   -4.4065135068   14.1190351554
P         4.9588464197   -6.1248852595   13.5420747935
Pd        5.5630689113   -4.4988110478   15.2396755549
C         7.7188680194   -2.4605893499   15.4359721143
C         8.0752869782   -3.2537633161   14.3282012477
H         8.8783950244   -2.9467512365   13.6465147527
C         6.3680354921   -2.5630826041   15.9004479956
H         5.5727974174   -2.3193970039   15.1584118284
H         6.1462015549   -2.1424310739   16.8901803865
H         4.8319728099   -4.8695063911   17.7867683263
C         8.7212718629   -1.5425032536   16.1043789242
H         9.7393980429   -1.6920562682   15.7118354057
H         8.7458824830   -1.7440877870   17.1904098645
H         8.4581490012   -0.4758862571   15.9849411074
C         7.6372611042   -5.2468604254   13.0259142134
C         8.8787413255   -5.2900710859   12.3313774879
H         9.6790940255   -4.6093395153   12.6217906648
C         9.1034890997   -6.2228803067   11.3169785828
H        10.0718661095   -6.2355443407   10.8114133993
C         8.1033233307   -7.1395970101   10.9459176536
H         8.2796117910   -7.8637659260   10.1487377408
C         6.8750817540   -7.1130067196   11.6210811844
H         6.0919349940   -7.8244136659   11.3540032675
C         6.6360440502   -6.1937226072   12.6537023834
C         3.7476612778   -4.6643278182   17.7908775549
H         3.2059493447   -5.5903282400   18.0314772034
H         3.4184474913   -4.3041280370   16.7996089217
H         3.5350021534   -3.8875095952   18.5403708508
C         3.8445040736   -5.3761129260   12.2095622652
C         3.5185286781   -4.0130331190   12.3193623837
H         3.8714642497   -3.4527307175   13.1895794161
C         2.7575395434   -3.3872178795   11.3191582667
H         2.5109847226   -2.3270766860   11.4090196627
C         2.3120299758   -4.1241630634   10.2101246928
H         1.7169652997   -3.6391208392    9.4333667636
C         2.6321725087   -5.4879979998   10.1016568867
H         2.2893578778   -6.0647765156    9.2396686560
C         3.4025473364   -6.1121795040   11.0946557357
H         3.6531378622   -7.1702378280   11.0078299021
C         4.4402256701   -7.9357643653   13.6048874345
C         3.0842201412   -8.2982294579   13.4875865123
H         2.3360156377   -7.5362011668   13.2629272839
C         2.6977247640   -9.6385114632   13.6420919145
H         1.6452718760   -9.9121720975   13.5399278459
C         3.6587235333  -10.6237763503   13.9224925916
H         3.3559091318  -11.6661584204   14.0408384133
C         5.0096928134  -10.2623009177   14.0540674449
H         5.7622093329  -11.0224154591   14.2747547014
C         5.4006455567   -8.9239654149   13.8982619525
H         6.4516477257   -8.6450211603   13.9900707085

45
m1c, Final energy is   -1038.01934707756
N        -0.4239891817    1.5973674914    5.3747664991
P        -2.8906897411   -0.1619161066    4.9665546394
Pd       -2.2454282024    1.4713755663    6.6180472955
C        -0.1317641267    3.6020120852    6.6070966784
C         0.1762432271    2.7829611785    5.4830087102
H         0.8851614623    3.1259252603    4.7170673004
C        -1.4383389216    3.5090843762    7.1385484365
H        -2.2910574927    3.5746842694    6.4222216418
H        -1.6410735441    4.0112281714    8.0914069615
C         0.9327188956    4.4960819015    7.2104848853
H         1.7834654163    4.6175507044    6.5204112707
H         1.3312902979    4.0480206971    8.1393965607
H         0.5450900769    5.4955682380    7.4664518286
C        -0.2513920758    0.7404457843    4.2816070447
C         0.9517725982    0.7019347093    3.5260219030
H         1.7536139723    1.4012950785    3.7653054359
C         1.1384159935   -0.2481133871    2.5192599394
H         2.0780985592   -0.2587410406    1.9624016522
C         0.1354990798   -1.1897923654    2.2287379163
H         0.2826550295   -1.9349407732    1.4449277593
C        -1.0559274171   -1.1676524363    2.9680928162
H        -1.8316769185   -1.9085137272    2.7698358563
C        -1.2624210010   -0.2224328344    3.9854289579
C        -4.0877790595    0.6586715355    3.7529952450
C        -4.7842225329    1.8050739705    4.1750920725
H        -4.6209710575    2.1831634897    5.1886283393
C        -5.6700315553    2.4555910741    3.3001003855
H        -6.2070835708    3.3459099530    3.6342858121
C        -5.8646064185    1.9595197372    2.0016875197
H        -6.5529646566    2.4643471214    1.3204731879
C        -5.1721911876    0.8119107754    1.5783027857
H        -5.3198466171    0.4249885690    0.5676507122
C        -4.2844325167    0.1641061959    2.4500196576
H        -3.7423313920   -0.7215691638    2.1165075094
C        -3.4316760610   -1.9723301960    4.9292845555
C        -4.7673208767   -2.3282889857    4.6655621342
H        -5.4896858752   -1.5589342529    4.3882141511
C        -5.1658642853   -3.6723420714    4.7469842033
H        -6.2029268797   -3.9413638306    4.5344261108
C        -4.2359979743   -4.6665879730    5.0910258105
H        -4.5476876620   -5.7114254047    5.1504627129
C        -2.9029047246   -4.3119118054    5.3593560396
H        -2.1737285687   -5.0798933857    5.6266498440
C        -2.5022016827   -2.9701811648    5.2843202661
H        -1.4648178312   -2.6958830287    5.4858489558

46
m1-CH3-radical, Final energy is   -1038.63243493056
N         7.8956944629   -4.5298855813   13.8289488319
P         5.2238569091   -6.0955413669   13.5691997297
Pd        6.1517202300   -4.5793610827   15.1063751617
C         8.9206335279   -2.5861217252   14.8713055720
C         8.5091149217   -3.3040445302   13.7704271508
H         8.6503173480   -2.8482956875   12.7772801261
C         8.8166060255   -3.1087402169   16.2819520769
H         8.0226838157   -2.5852237443   16.8502596593
H         9.7585746700   -2.9302040598   16.8327018096
H         8.6000599569   -4.1890962815   16.2960313983
C         9.4839763492   -1.1995178892   14.7036584052
H         9.5638205326   -0.9144445960   13.6423675219
H        10.4873661961   -1.1213089012   15.1635204443
H         8.8521828984   -0.4453268981   15.2123144066
C         7.8231822115   -5.2937902556   12.6675635863
C         8.8837875557   -5.2907285181   11.7143212092
H         9.7526590407   -4.6593034873   11.9045284633
C         8.8481681271   -6.1108672223   10.5846195993
H         9.6841243786   -6.0850074961    9.8813881229
C         7.7603997826   -6.9729181531   10.3525777830
H         7.7354103028   -7.6157809076    9.4711204263
C         6.7036373188   -6.9894266083   11.2731652376
H         5.8464111529   -7.6442357161   11.1052159113
C         6.7205775527   -6.1670836849   12.4101325247
C         3.8456063906   -5.3804287013   12.4994186055
C         3.5503959925   -4.0147780645   12.6533405310
H         4.0972445463   -3.4391134155   13.4061889993
C         2.5687680975   -3.4117569098   11.8525035682
H         2.3444656195   -2.3502194433   11.9760570122
C         1.8710499419   -4.1756379253   10.9024809948
H         1.1000694744   -3.7100920565   10.2850136657
C         2.1622699263   -5.5415223412   10.7506347859
H         1.6214223344   -6.1382426392   10.0127409149
C         3.1522773357   -6.1444883335   11.5420368043
H         3.3751622317   -7.2057151340   11.4229098297
C         4.7629644898   -7.9026130412   13.8013061545
C         3.4235137071   -8.2814506062   14.0171532119
H         2.6318551197   -7.5316568441   13.9687237106
C         3.1066531363   -9.6229541802   14.2785591697
H         2.0646880855   -9.9109290221   14.4336075920
C         4.1230268265  -10.5909312803   14.3402518926
H         3.8744866669  -11.6340693877   14.5454535438
C         5.4605709126  -10.2114881061   14.1387165973
H         6.2558758438  -10.9586435418   14.1844073028
C         5.7824433455   -8.8725808974   13.8722203060
H         6.8202247082   -8.5794335187   13.7052996488

50
m1x, Final energy is   -1078.52138585808     
N         7.8244275678   -4.5418276631   13.6939406687
P         5.3133008002   -6.0737140749   13.3375961127
Pd        6.0646455747   -4.5954781879   14.9134052235
C         8.7971133456   -2.6978986853   14.9520353761
C         8.4478977746   -3.3129358146   13.7777609888
H         8.6220109471   -2.7691273215   12.8354013352
C         8.7562469803   -3.3779858428   16.3031598919
H         8.0473981993   -2.8899474790   16.9962715478
H         9.7511150517   -3.3143407130   16.7853145812
H         8.4849532116   -4.4425849346   16.2112243558
C         9.3416475886   -1.2919519470   14.9386439167
H         9.4040526153   -0.8848679199   13.9164285897
H        10.3510531880   -1.2560371907   15.3924624590
H         8.7102311982   -0.6092367149   15.5388167846
C         7.8589910708   -5.2603370201   12.5206576574
C         8.9362884699   -5.1975206665   11.5849982703
H         9.7708282550   -4.5266251694   11.7940694339
C         8.9548545646   -6.0156523714   10.4545618459
H         9.8018746682   -5.9495336554    9.7670647840
C         7.9177749683   -6.9366522822   10.1938648124
H         7.9482389899   -7.5753396325    9.3099614333
C         6.8367359339   -7.0038264765   11.0827027414
H         6.0059762115   -7.6872099662   10.8916639918
C         6.7987852028   -6.1701127041   12.2105462195
C         4.3946880176   -4.6433227637   16.1550607642
H         4.1507618731   -5.6726310204   16.4656654038
H         3.5169297158   -4.1908640596   15.6630926208
H         4.6709247458   -4.0448452014   17.0467401438
C         3.8712752091   -5.3776171817   12.3635419398
C         3.5981880121   -4.0029841058   12.4634841341
H         4.1965766381   -3.3909278036   13.1423721043
C         2.5599109624   -3.4414988617   11.7051109469
H         2.3480312030   -2.3735443369   11.7852380941
C         1.7911780067   -4.2530010286   10.8547485549
H         0.9797958352   -3.8162947662   10.2690168317
C         2.0617587137   -5.6284663446   10.7612404676
H         1.4633854091   -6.2621420050   10.1033494652
C         3.1034502973   -6.1939026334   11.5124640197
H         3.3094849707   -7.2633726602   11.4475415437
C         4.8225259053   -7.8160852216   13.7894723666
C         3.5154340100   -8.0839617870   14.2407490570
H         2.7700620984   -7.2874320228   14.2620992877
C         3.1746852836   -9.3799489207   14.6537031971
H         2.1601376826   -9.5878457989   14.9996644453
C         4.1346456964  -10.4057893205   14.6228932945
H         3.8664628995  -11.4136446092   14.9459240149
C         5.4396634260  -10.1332327993   14.1804889759
H         6.1884653516  -10.9275322343   14.1577511074
C         5.7888423957   -8.8382342147   13.7685072813
H         6.8013382633   -8.6161398646   13.4281269162  

92
2, Final energy is   -2077.39074541347     
Pd        6.6328900088    5.4351567539    4.4589450365
P         8.4217999281    5.2201045859    2.8801482050
N         6.7896249345    3.2792023614    4.4304869522
C         6.1561513200    2.8622214777    5.5795139951
H         6.7880288710    2.5146357122    6.4136551408
C         4.7573898172    2.7123142813    5.7214835947
C         3.8598722360    2.7693099215    4.4946220764
H         4.2816310854    3.4400562983    3.7331404262
H         2.8524046114    3.1169221263    4.7723517061
H         3.7612842282    1.7579753131    4.0538309703
C         4.2703349550    1.7934054783    6.8343551034
H         4.2898279877    0.7414202572    6.4872799582
H         3.2328255376    2.0251154906    7.1156490557
H         4.9036544834    1.8742659699    7.7313346066
C         8.0313812236    2.7410703407    4.1208020990
C         8.4124226121    1.4239305990    4.5058747889
H         7.7176570994    0.8274801964    5.0993379541
C         9.6329667876    0.8774983860    4.0948593084
H         9.8933730436   -0.1359073271    4.4103464198
C        10.5146286946    1.6026124519    3.2735956054
H        11.4645597089    1.1702929595    2.9548602855
C        10.1540485392    2.9005875817    2.8749450750
H        10.8325826266    3.4929160282    2.2573752436
C         8.9502120113    3.4684570951    3.3067360776
C        10.0185689780    6.1961197311    2.8591481917
C        10.9875099162    5.9510636642    3.8533787259
H        10.8394459184    5.1337244118    4.5608615600
C        12.1471246534    6.7372510611    3.9137196254
H        12.8963761094    6.5354643592    4.6821933817
C        12.3482548238    7.7737393940    2.9862600508
H        13.2534223013    8.3823829020    3.0333748204
C        11.3821249330    8.0228007610    1.9986292863
H        11.5323984825    8.8259463850    1.2740408422
C        10.2173523393    7.2411256553    1.9361484867
H         9.4693781568    7.4355364555    1.1661227917
C         7.8545384647    5.1667919983    1.0869754378
C         6.4737658607    5.2843293703    0.8482351664
H         5.8025243063    5.4240459900    1.7005285653
C         5.9825059356    5.2029577596   -0.4645321913
H         4.9099523246    5.2910043901   -0.6499991979
C         6.8709544705    5.0099840706   -1.5350096686
H         6.4901098752    4.9518361923   -2.5568370336
C         8.2507248995    4.8890244296   -1.2940116114
H         8.9403523703    4.7332105414   -2.1265060399
C         8.7443424229    4.9638536778    0.0168863278
H         9.8142012590    4.8696177352    0.2098714889
Pd        4.9119971531    4.8121552507    6.3671934827
P         3.0731117856    4.9748917486    7.8859983197
N         4.8171784901    6.9564550902    6.4706201251
C         5.3916025703    7.3893141945    5.2936108726
H         4.7155976113    7.7472003177    4.4990754708
C         6.7793979095    7.5440996725    5.0753183872
C         7.7411143447    7.4971363525    6.2533386461
H         7.3747406300    6.8113289884    7.0297743649
H         8.7405077749    7.1761518543    5.9207983673
H         7.8390180133    8.5072625749    6.6971064021
C         7.2012880096    8.4593929248    3.9329504259
H         7.2497137260    9.5064320893    4.2921709786
H         8.1994863206    8.1948806890    3.5553558678
H         6.4863257840    8.4145503128    3.0959109731
C         3.6216532888    7.5321186810    6.8769800856
C         3.3115583399    8.8968564129    6.6122263766
H         4.0177567453    9.4910166946    6.0297776225
C         2.1546196571    9.4870785204    7.1306338367
H         1.9515331881   10.5380786256    6.9107829347
C         1.2644406205    8.7564842406    7.9393843427
H         0.3655873929    9.2241464417    8.3445323996
C         1.5470345842    7.4076894813    8.2057314933
H         0.8542993942    6.8089956318    8.8009993557
C         2.6882630875    6.7990090493    7.6684664031
C         1.4142161558    4.1323047911    7.6615555385
C         0.5268400443    4.6107206686    6.6767418240
H         0.7793531800    5.5107603222    6.1140083974
C        -0.6850007634    3.9459110347    6.4416180093
H        -1.3723388047    4.3290696392    5.6843480960
C        -1.0179798364    2.7980251928    7.1807682403
H        -1.9639659548    2.2843446353    6.9982986685
C        -0.1320257801    2.3165998093    8.1577147818
H        -0.3857175709    1.4275159330    8.7388404722
C         1.0829077528    2.9780857579    8.3969543536
H         1.7654844941    2.6091485488    9.1641585893
C         3.5074357296    4.7140664450    9.6964741768
C         4.8544385986    4.4400339698    9.9943277853
H         5.5712503873    4.3593355363    9.1720916889
C         5.2578284567    4.2833658539   11.3299677947
H         6.3040117321    4.0716627205   11.5602195140
C         4.3157262553    4.3986213257   12.3649958939
H         4.6281210632    4.2751136823   13.4040041130
C         2.9693158322    4.6706245699   12.0662735974
H         2.2371782223    4.7600573541   12.8717472635
C         2.5632800449    4.8311939754   10.7328761187
H         1.5179107869    5.0363461206   10.4967508577

92
2b, Final energy is   -2077.39337059278     
C         5.8285513691   -2.9364137031   16.8034752176
H         4.7959844948   -3.2306038770   16.5685860010
N         6.5718219023   -3.7589282600   17.6226293447
P         8.4910920519   -5.8959882726   18.3678338874
Pd        8.4188700737   -4.3689775829   16.5762052384
C         6.2348705119   -1.6853798979   16.3084869686
N         8.7129918254   -3.7038802107   13.5992762773
P         5.8391256388   -4.4110964240   13.0289063119
Pd        7.0785645418   -3.0551798803   14.7243128311
C         7.4520143361   -0.9665584462   16.8669185929
H         8.1174591850   -1.6615578092   17.3971174301
H         7.1215406385   -0.1790404108   17.5727721648
H         8.0231576279   -0.4701985856   16.0642700548
C         5.2037986296   -0.7961853988   15.6342541413
H         4.3395889893   -1.3784756073   15.2779954835
H         5.6404177164   -0.2734213106   14.7666336043
H         4.8435224580   -0.0204018200   16.3385150934
C         5.9274208598   -4.7522509770   18.3451833798
C         4.5450637848   -4.7154804935   18.6929324904
H         3.9465290788   -3.8469380546   18.4170851380
C         3.9458740479   -5.7617947628   19.4039803142
H         2.8792745753   -5.6996862990   19.6332596893
C         4.6898219318   -6.8772622276   19.8272415441
H         4.2151148706   -7.6949482457   20.3717222857
C         6.0649326551   -6.9134030646   19.5401996182
H         6.6673671707   -7.7720376674   19.8454998978
C         6.6700535847   -5.8802774434   18.8169166243
C         9.4171103059   -5.3553974566   19.9086551071
C         9.0905462601   -5.8608724899   21.1795704250
H         8.2729645809   -6.5760738912   21.2839412350
C         9.8048945470   -5.4277786701   22.3064197588
H         9.5494278680   -5.8164659943   23.2944438249
C        10.8421854043   -4.4896055317   22.1642455624
H        11.3939023115   -4.1506886592   23.0435891946
C        11.1648726537   -3.9827031748   20.8952196291
H        11.9653630930   -3.2480643334   20.7849811663
C        10.4514037403   -4.4143860459   19.7652137347
H        10.6802892026   -4.0220167109   18.7719732328
C         8.9155012759   -7.7059581790   18.1562836314
C        10.0243089642   -8.2884625895   18.7954373021
H        10.6183231948   -7.7020303999   19.4982391910
C        10.3567697059   -9.6284717338   18.5344851890
H        11.2154483728  -10.0785740727   19.0372716463
C         9.5883846573  -10.3849899503   17.6357181672
H         9.8494308160  -11.4258537091   17.4340782034
C         8.4839495931   -9.7974141872   16.9929957866
H         7.8859062103  -10.3750564191   16.2847923924
C         8.1492269434   -8.4614229242   17.2469289614
H         7.3018857173   -8.0025988153   16.7381762157
C        10.0327853948   -5.0996670142   15.2463850417
C         9.6405230954   -3.8845214833   14.6035602385
H        10.1271108149   -2.9632900654   14.9467460584
C         9.6060412257   -6.4580507985   14.7176948582
H         9.6703919988   -7.2048826305   15.5210978390
H        10.2666660731   -6.7787407354   13.8908923317
H         8.5767806128   -6.4445699736   14.3370658365
C        11.3735424560   -5.0994617629   15.9718292960
H        11.6114154413   -4.1048045340   16.3819781670
H        12.1844773330   -5.3846817050   15.2732238836
H        11.3748917871   -5.8296277300   16.7957784594
C         8.5969847467   -4.5509754909   12.5032084935
C         9.7488222482   -5.0325975891   11.8248960908
H        10.7292964227   -4.8075144162   12.2481400440
C         9.6293511222   -5.7355865614   10.6249024591
H        10.5322370363   -6.0833935944   10.1173843849
C         8.3636955318   -5.9802155798   10.0561195804
H         8.2742915654   -6.5167686105    9.1098655478
C         7.2160904969   -5.5357188896   10.7281939953
H         6.2259231432   -5.7310126749   10.3118881757
C         7.3208619174   -4.8508167968   11.9502837358
C         4.4048703195   -4.3863562247   11.7975912768
C         4.4912071154   -3.5329952571   10.6790836239
H         5.4027020649   -2.9560845653   10.5074723989
C         3.4193171037   -3.4394020234    9.7800434387
H         3.4996217927   -2.7855733910    8.9088974380
C         2.2468808040   -4.1835248687    9.9991822631
H         1.4116378000   -4.1083761562    9.2998606182
C         2.1545587977   -5.0245057493   11.1196779878
H         1.2475906648   -5.6078030599   11.2940683422
C         3.2300104396   -5.1298780916   12.0167509910
H         3.1606318482   -5.7946181866   12.8793773388
C         5.5577488902   -6.0537426754   13.9485212958
C         5.1261079785   -6.0220396737   15.2857730342
H         4.9917411202   -5.0694005862   15.7852507112
C         4.8911028483   -7.2128315618   15.9910799884
H         4.5720538521   -7.1644584208   17.0331742992
C         5.0953109992   -8.4487941046   15.3565143295
H         4.9216299500   -9.3786289477   15.9028255377
C         5.5420429055   -8.4873676314   14.0236413539
H         5.7129768647   -9.4466596793   13.5296494330
C         5.7739884240   -7.2944251911   13.3209269852
H         6.1337569849   -7.3276305470   12.2922736150

91
3, Final energy is   -1950.24120126069     
Pd       11.5783001077    6.8130703173    6.1301943361
P        11.2037947489    4.9440540196    4.7714400867
P        11.9906454151    8.3854752150    4.4602106890
N        10.7216352157    5.4935845245    7.6057679816
N        12.4143169848    8.3829930433    7.3460797840
C        11.0354376793    3.6296490987    6.0729330682
C        10.7720374177    4.1333598308    7.3883940138
C        10.5135370347    3.1398948298    8.3866585040
H        10.2439197438    3.4489993014    9.3954314200
C        10.5776828320    1.7770038344    8.0870113554
H        10.3899171423    1.0569768322    8.8879623328
C        10.8640398694    1.3127608986    6.7886887258
H        10.9140713663    0.2450741299    6.5707619095
C        11.0698706888    2.2615257632    5.7765827447
H        11.2750060904    1.9389437969    4.7526605745
C        10.4449066008    5.9753856433    8.8760920819
H        10.8844506720    5.4374232484    9.7287179206
C         9.7226734013    7.0954055250    9.1425269106
C         9.0904359091    7.9497503661    8.0747377076
H         9.6738791378    8.8767180514    7.9188702610
H         8.0691491084    8.2519041876    8.3725026421
H         9.0443018673    7.4164536183    7.1132714845
C         9.6215947376    7.6131583478   10.5537132242
H        10.0632044371    6.9124946289   11.2804436537
H         8.5701684439    7.8031373620   10.8390025121
H        10.1546520256    8.5795990167   10.6540558544
C         9.6611584034    4.9608786694    3.7164671749
C         9.4288756421    4.0230025121    2.6946559389
H        10.1867761908    3.2753979941    2.4549639792
C         8.2219011500    4.0610331433    1.9798008489
H         8.0393093726    3.3347179843    1.1848633525
C         7.2504954426    5.0280792946    2.2888540041
H         6.3129061997    5.0548959215    1.7296064922
C         7.4837905188    5.9593345190    3.3134910990
H         6.7364922215    6.7178965305    3.5497794490
C         8.6897789397    5.9287148607    4.0267702315
H         8.8940907968    6.6544259291    4.8157972782
C        12.6050604044    4.4240613023    3.6547448699
C        12.6133976795    4.7620104110    2.2889348315
H        11.7521428508    5.2661419321    1.8510779507
C        13.7208746329    4.4378374269    1.4923811853
H        13.7229582332    4.7065118332    0.4343172879
C        14.8227003445    3.7736467548    2.0536228353
H        15.6839860585    3.5211754872    1.4319743371
C        14.8143840051    3.4344215608    3.4174077984
H        15.6662415388    2.9124718060    3.8581905160
C        13.7100845471    3.7572775609    4.2185938350
H        13.6930295474    3.4858656412    5.2751218054
C        12.2027586616    9.9251237507    5.4731272839
C        12.4265191712    9.6749191564    6.8654581191
C        12.7223559212   10.8315942614    7.6562584067
H        12.9774071263   10.7093144435    8.7078336658
C        12.7159199019   12.1115294351    7.0967060390
H        12.9292681983   12.9655899911    7.7448949276
C        12.4560373192   12.3264668411    5.7289763920
H        12.4494244487   13.3333024343    5.3091024289
C        12.2228297324   11.2086095515    4.9153891402
H        12.0389808867   11.3286123438    3.8449134041
C        12.5977881519    8.1697498096    8.7050389234
H        12.1106011956    8.8747024882    9.3948075963
C        13.2768942879    7.1211561359    9.2410007660
C        13.9653608569    6.0703018221    8.4097711359
H        13.3827877294    5.1296939242    8.3944806326
H        14.9599051703    5.8328436616    8.8309222285
H        14.0840358830    6.4075521901    7.3694067418
C        13.2820110348    6.9057235571   10.7319914227
H        12.7970231944    7.7374092646   11.2678110699
H        14.3121321408    6.7891089306   11.1170661528
H        12.7408362008    5.9752121806   10.9953701007
C        10.5706500175    8.6587653781    3.2862708102
C        10.5366450818    8.0284519499    2.0288201504
H        11.3969712967    7.4530548208    1.6862365319
C         9.3967567129    8.1386053757    1.2194279743
H         9.3739018412    7.6404293867    0.2482070017
C         8.2861561209    8.8728990353    1.6628346575
H         7.3973367665    8.9529975706    1.0341154545
C         8.3204793449    9.5045593627    2.9174041053
H         7.4605933241   10.0809437662    3.2650824882
C         9.4575299938    9.3991020532    3.7308449502
H         9.4853366195    9.8854511630    4.7076412867
C        13.5150846176    8.1045322322    3.4155080447
C        13.7635264567    8.8083972221    2.2236130058
H        13.0302332648    9.5254364468    1.8502929042
C        14.9531753569    8.5768431111    1.5163383162
H        15.1485905509    9.1221857606    0.5905269902
C        15.8920485466    7.6510078136    2.0024906383
H        16.8179632220    7.4751877504    1.4508988532
C        15.6404819498    6.9501798710    3.1926835056
H        16.3593761438    6.2186125079    3.5636235389
C        14.4476076418    7.1681061587    3.8952164034
H        14.2176145182    6.6041405835    4.8004669308

91
3r, Final energy is   -1950.23257577559     
Pd       11.5915607311    6.9028895900    6.2202166340
P        11.1173646144    5.0172279688    4.9238583649
P        11.7872861838    8.4612875003    4.4826956771
N        11.1809077239    5.5443604230    7.8352600309
N        12.2888187767    8.6265091369    7.3260180671
C        10.7085131677    3.7696039362    6.2226032958
C        10.7620779382    4.2570205357    7.5668510542
C        10.2782028608    3.3412290488    8.5601828106
H        10.2283732902    3.6745175796    9.5943812564
C         9.8479320399    2.0596241166    8.2250447666
H         9.4876308986    1.4061046706    9.0240777869
C         9.8532823369    1.5936475933    6.8928455537
H         9.5230275890    0.5836219331    6.6463244329
C        10.2691647054    2.4774783507    5.8929925252
H        10.2408260198    2.1775650553    4.8425278238
C        11.2849663937    6.0065078516    9.1448039524
H        10.7696190659    6.9557922187    9.3322772670
C        11.9802612604    5.4425704665   10.1700387803
C        12.8625598212    4.2338765985    9.9996863291
H        12.3827785814    3.3102158917   10.3754384459
H        13.8036682268    4.3657122835   10.5627437124
H        13.1003043336    4.0657991888    8.9394109305
C        11.8505682966    6.0059227033   11.5639451752
H        11.3060975375    6.9642610884   11.5607956907
H        12.8414792338    6.1690792878   12.0229530407
H        11.3051062105    5.3096835478   12.2300430179
C         9.7127486653    5.0291033319    3.6959801318
C         9.6199182520    4.0840693287    2.6580659196
H        10.4187175229    3.3559842219    2.5107592654
C         8.5009524216    4.0892271725    1.8106329698
H         8.4285383075    3.3563847244    1.0041214699
C         7.4777913772    5.0316434074    2.0033857959
H         6.6097600698    5.0360277088    1.3409431930
C         7.5702497493    5.9686810537    3.0446583141
H         6.7831790438    6.7092130686    3.1905342147
C         8.6879345492    5.9709211472    3.8902300222
H         8.7823503189    6.7074159448    4.6892779649
C        12.6244066720    4.4112523221    3.9983940396
C        12.8225036609    4.7070941070    2.6376036156
H        12.0388278100    5.2125684364    2.0731007565
C        14.0256944909    4.3520886591    2.0099173276
H        14.1734455496    4.5857575679    0.9537877329
C        15.0391151126    3.7137647306    2.7412867167
H        15.9787661889    3.4444633991    2.2548814748
C        14.8415576334    3.4186112826    4.1014009660
H        15.6252503879    2.9164437453    4.6724241603
C        13.6360724365    3.7602778980    4.7307284269
H        13.4755675841    3.5247908318    5.7845243381
C        11.7231978869   10.0473642952    5.4372038972
C        12.0601876103    9.8872387708    6.8184472082
C        12.1972736911   11.1025458081    7.5625199055
H        12.5104361474   11.0607892545    8.6045494735
C        11.9375093875   12.3429520191    6.9746707641
H        12.0284852485   13.2416578931    7.5904335649
C        11.5712518926   12.4644779392    5.6195524892
H        11.3683318224   13.4405784949    5.1767238253
C        11.4906764122   11.2961626585    4.8480397837
H        11.2333427163   11.3482807453    3.7873469723
C        12.8969664253    8.5024512553    8.5742879489
H        12.4715221694    9.0755613458    9.4111737498
C        13.9516018035    7.6848808519    8.8199366852
C        14.5519566008    6.8222856799    7.7377111667
H        13.9843747456    5.8778462591    7.6381479808
H        15.6021428040    6.5684812227    7.9624516595
H        14.5010000688    7.3326419209    6.7646387934
C        14.5427939736    7.5693356730   10.2003883591
H        14.0032815622    8.1941890181   10.9293253370
H        15.6062994895    7.8750503366   10.1957095550
H        14.5168944603    6.5261628520   10.5605997486
C        10.4994755935    8.5911260896    3.1391135177
C        10.6986752880    7.9677586574    1.8936316648
H        11.6410170313    7.4579015137    1.6874791123
C         9.6888940729    8.0074990169    0.9221985471
H         9.8430018208    7.5152569895   -0.0400580472
C         8.4812191142    8.6717031525    1.1887082023
H         7.6954581436    8.6999599773    0.4313478440
C         8.2850829188    9.2988546929    2.4302181833
H         7.3490747588    9.8213575100    2.6386709381
C         9.2882362705    9.2554507464    3.4083298464
H         9.1462270623    9.7408988917    4.3752180405
C        13.4275054661    8.3666510215    3.5784430490
C        13.7726003873    9.3076517676    2.5907002499
H        13.0677786111   10.0933179123    2.3131311080
C        15.0262288504    9.2310892725    1.9678345347
H        15.2970654120    9.9601899373    1.2012836328
C        15.9336571714    8.2205214541    2.3338282512
H        16.9100534084    8.1656206090    1.8476503748
C        15.5869836817    7.2854391377    3.3205990040
H        16.2806631502    6.4917540338    3.6007651542
C        14.3314320629    7.3560228674    3.9437882466
H        14.0424171633    6.6261478002    4.6996044393
 
91
3ra, Final energy is   -1950.23718184127     
Pd       11.9024428430    6.8338832535    5.9414464674
P        11.4685355206    4.8623489477    4.6684715797
P        11.5697972351    8.9390244710    6.9834665709
N        11.2918230144    5.5678939363    7.5310901408
N        12.6640231254    8.0764656331    4.3920543533
C        11.2487987212    3.6341878577    6.0345592230
C        11.1128187950    4.2108459512    7.3347851524
C        10.8744891640    3.2882808043    8.4032046000
H        10.7747619754    3.6802108968    9.4145268446
C        10.8173018087    1.9144855512    8.1738063126
H        10.6589952997    1.2482174294    9.0259763886
C        10.9736320042    1.3693200002    6.8817403536
H        10.9306741836    0.2916807348    6.7173234309
C        11.1876849159    2.2487893087    5.8146949776
H        11.3220965521    1.8671641806    4.7998823540
C        10.8485874988    6.1844111048    8.7082185749
H        11.5866856487    6.8388507077    9.1853529512
C         9.6066834923    6.1073230533    9.2581859457
C         8.4708741691    5.3427562481    8.6273000637
H         7.5235430388    5.8972680134    8.7480089917
H         8.3383565154    4.3495697511    9.0965016174
H         8.6478333450    5.1641154746    7.5561500480
C         9.3140815498    6.7934971122   10.5712572712
H        10.1886667014    7.3501675921   10.9410513666
H         9.0142489065    6.0645144109   11.3482531729
H         8.4694860874    7.5007568167   10.4648563661
C         9.7794154773    5.0985572631    3.8773158180
C         9.0416207321    3.9935813659    3.4148061895
H         9.4586279002    2.9883172565    3.4944729136
C         7.7651403819    4.1864141044    2.8658633404
H         7.1903093315    3.3270256840    2.5142173437
C         7.2237177485    5.4810890569    2.7815065819
H         6.2270083333    5.6279064771    2.3597180218
C         7.9603972935    6.5824286911    3.2454719431
H         7.5431753081    7.5897107097    3.1943332994
C         9.2401636612    6.3934311797    3.7915673822
H         9.8132172022    7.2426820834    4.1590685123
C        12.5059954649    4.0223033370    3.3616250709
C        12.1672370663    4.1130062560    1.9997194698
H        11.2598652878    4.6359751060    1.6994260608
C        13.0004945435    3.5292351736    1.0325116991
H        12.7337348513    3.6015228522   -0.0239616609
C        14.1685450394    2.8545657089    1.4218809502
H        14.8156852727    2.4018543070    0.6678740799
C        14.5016124049    2.7585691581    2.7839439734
H        15.4054069546    2.2288880181    3.0917006988
C        13.6747658626    3.3419098186    3.7548838585
H        13.9245176121    3.2596493935    4.8142907595
C        12.4777917973   10.0502710303    5.8261357024
C        12.8127418018    9.4402687303    4.5811871700
C        13.3766066699   10.3052226765    3.5907643815
H        13.6302017396    9.8844331489    2.6183906492
C        13.6254037593   11.6484100444    3.8663341864
H        14.0762581991   12.2683602188    3.0870697112
C        13.3225173295   12.2185561749    5.1220572408
H        13.5294530893   13.2704804767    5.3241173204
C        12.7414424831   11.4030679848    6.0988490055
H        12.4843507302   11.8053891965    7.0815266746
C        12.5002268423    7.5740482215    3.0915078065
H        13.1015110847    6.6858090166    2.8714591974
C        11.6315159467    8.0218763322    2.1451142906
C        10.6561538528    9.1482192916    2.3773424682
H         9.6898463294    8.9153201318    1.8969295576
H        11.0220556458   10.0989258219    1.9463164073
H        10.4867218464    9.3282411439    3.4486104661
C        11.5997935130    7.3867569105    0.7756522232
H        12.3456227748    6.5830484955    0.6810773329
H        11.7935630525    8.1331683984   -0.0178679019
H        10.5985191393    6.9627965993    0.5682280050
C        11.9872654257    9.5049854056    8.7138946358
C        10.9833959164    9.7489117349    9.6669115186
H         9.9349615922    9.6349503375    9.3919528079
C        11.3398938873   10.1317994227   10.9695884947
H        10.5588721201   10.3212239442   11.7087893973
C        12.6924898000   10.2691832972   11.3200510617
H        12.9664013722   10.5661901555   12.3343182294
C        13.6944071310   10.0229830575   10.3647377451
H        14.7473074210   10.1302999235   10.6325633494
C        13.3446632266    9.6392856874    9.0626770909
H        14.1164455539    9.4528931472    8.3134230691
C         9.7382978117    9.3018460299    6.7599751513
C         9.2729743240   10.6231485516    6.6293186868
H         9.9775961499   11.4560774174    6.6638738040
C         7.9055370630   10.8626183268    6.4225310827
H         7.5458078723   11.8877575275    6.3124281054
C         7.0044334554    9.7864625150    6.3469369525
H         5.9415091967    9.9761275912    6.1829558912
C         7.4721368851    8.4686092207    6.4732706721
H         6.7807796737    7.6269696618    6.4022511867
C         8.8390187865    8.2231173120    6.6772124801
H         9.2079318672    7.2012374452    6.7491352680
 
91
3rb, Final energy is   -1950.23222375789     
Pd       11.1534199281    6.9972033083    5.7725756417
P        11.0755057369    4.9379820362    4.5928091287
P        11.0829407335    9.0710033733    6.9219148504
N        10.5011555098    5.7783928821    7.3682349007
N        11.6823805781    8.2333476361    4.1453553614
C        10.2222378978    3.8814374334    5.8492046235
C        10.1548951239    4.4570981023    7.1526506012
C         9.6580484924    3.6028670573    8.1879992954
H         9.6068711876    3.9943035867    9.2034965421
C         9.2245848274    2.3076876256    7.9083708986
H         8.8380925703    1.6959047468    8.7278046448
C         9.2702358147    1.7743853309    6.6020157525
H         8.9278707111    0.7588837276    6.3978071429
C         9.7819822590    2.5767192994    5.5766363648
H         9.8592766164    2.1908583769    4.5572568013
C        10.8305483412    6.2034932266    8.6662683688
H        10.2527927104    7.0589879007    9.0357617980
C        11.7926181036    5.6715830706    9.4622863608
C        12.7011292938    4.5618558270    8.9962804085
H        12.3111339935    3.5682182728    9.2881775382
H        13.7053115010    4.6697522759    9.4412013460
H        12.7935258628    4.5684910679    7.9003573763
C        11.9748985594    6.1488763600   10.8823267407
H        11.2469946694    6.9324904541   11.1468809426
H        12.9925669031    6.5519157076   11.0361099134
H        11.8505014208    5.3148541152   11.5986129102
C        10.0875938587    4.9553518302    3.0105413420
C        10.1677564690    3.9185964038    2.0636315447
H        10.8574362359    3.0876592739    2.2208889732
C         9.3728624368    3.9722982978    0.9078427636
H         9.4343020616    3.1696439685    0.1698609802
C         8.5018149602    5.0551266912    0.7012898185
H         7.8865096201    5.0942280340   -0.1998862368
C         8.4295016735    6.0924784711    1.6465332330
H         7.7649150654    6.9425369552    1.4803490629
C         9.2239473583    6.0468935865    2.8017275917
H         9.2108733315    6.8596344764    3.5312980133
C        12.6837858882    4.0679239971    4.1990737099
C        13.3586574243    4.3351664903    2.9946657731
H        12.9104597379    4.9966870745    2.2564907133
C        14.6032760139    3.7388984727    2.7440282281
H        15.1182030586    3.9447040584    1.8034595460
C        15.1805301754    2.8832498355    3.6965675231
H        16.1508379936    2.4219972777    3.5011993366
C        14.5045872171    2.6181793851    4.8994384500
H        14.9453078386    1.9486961138    5.6410720895
C        13.2557791066    3.2052893224    5.1519620226
H        12.7183639861    2.9888355730    6.0760856260
C        11.2508903412   10.2339058490    5.4880522731
C        11.6312765247    9.6091062650    4.2598262302
C        11.8958922314   10.4960216938    3.1672986560
H        12.2073960859   10.0677359779    2.2151056586
C        11.7334447514   11.8742858047    3.2988308617
H        11.9265211735   12.5092046444    2.4300725063
C        11.3248257746   12.4621435585    4.5149563879
H        11.2013047834   13.5423178468    4.6036900095
C        11.0945065362   11.6226565494    5.6099411205
H        10.7931108736   12.0409188339    6.5730461171
C        12.3779977932    7.6495805216    3.0768998120
H        11.7858897167    6.9817850849    2.4387150768
C        13.6934773653    7.8370920951    2.8004995812
C        14.5796838316    8.6578260131    3.7039628229
H        14.5897293662    9.7231244010    3.4046944757
H        15.6190886598    8.2894907520    3.6747531011
H        14.2097151404    8.6130751939    4.7402378275
C        14.3154893278    7.2702022441    1.5483221633
H        13.5799188414    6.7157508528    0.9430011134
H        15.1535687410    6.5920025796    1.7920223564
H        14.7323791023    8.0757910099    0.9150223275
C        12.4931377818    9.4738665816    8.0816969699
C        12.3907505718    9.2287356445    9.4616084632
H        11.4524174308    8.8707938167    9.8828752498
C        13.5012874611    9.4439924275   10.2920322383
H        13.4165099208    9.2557289161   11.3641265114
C        14.7144021872    9.8935004882    9.7462957148
H        15.5788917217   10.0540766250   10.3937709793
C        14.8137939898   10.1386640941    8.3659230870
H        15.7530114167   10.4947880861    7.9376499463
C        13.7052755958    9.9329782280    7.5326963051
H        13.7701106015   10.1317266764    6.4617338414
C         9.5160661482    9.4378860425    7.8685415642
C         9.3887321117   10.5854417066    8.6739103917
H        10.2343622179   11.2645159851    8.7948947774
C         8.1777096170   10.8374344061    9.3362595819
H         8.0755922855   11.7273229725    9.9607603796
C         7.1014723840    9.9439531436    9.1995567357
H         6.1615285551   10.1413090900    9.7192332543
C         7.2370413191    8.7919651610    8.4071558894
H         6.4077240420    8.0878056564    8.3154536586
C         8.4442413503    8.5358027022    7.7390986188
H         8.5860134714    7.6290253883    7.1472590049

54
7-anion, Final energy is   -1118.45711247377     
N         7.5829402043   -4.2498656122   13.8316233054
P         5.1759690157   -6.0382174290   13.5611133273
C         9.2457605749   -3.1108651359   15.2280515390
C         8.5889399759   -3.3187763825   14.0564734537
H         8.8564576335   -2.6632779368   13.2077254607
C         9.0259140706   -3.9598828561   16.4546604931
H         8.6298072078   -3.3544834482   17.2915289042
H         9.9805340089   -4.4075738059   16.8009859659
H         8.3006677793   -4.7609373621   16.2522285123
C        10.2318723898   -1.9758872897   15.3649350384
H        10.3506234368   -1.4262280858   14.4147859131
H        11.2326601938   -2.3387117851   15.6795169780
H         9.9132495847   -1.2467394155   16.1380780492
C         7.5906746394   -4.9164952307   12.6431442965
C         8.6646025403   -4.8458462538   11.6792545776
H         9.5545074278   -4.2679674328   11.9309213904
C         8.6104261367   -5.5133615034   10.4572900707
H         9.4530034632   -5.4116904901    9.7642524655
C         7.5121616390   -6.3262340963   10.1042029896
H         7.4742993302   -6.8431130366    9.1423334790
C         6.4764046892   -6.4669364156   11.0406184212
H         5.6209368318   -7.1093840136   10.8122871894
C         6.5116341301   -5.8052542389   12.2756155225
C         4.0162896557   -4.4496017221   16.3156289883
H         4.1575777274   -3.9771145241   17.3024471948
H         3.7671155273   -5.5178759738   16.4609773949
H         3.1676907731   -3.9554790818   15.8067820061
C         3.5608215698   -5.6440354396   12.6521754397
C         3.0528198099   -4.3376799456   12.7883977718
H         3.5845860000   -3.6373067691   13.4386325292
C         1.8816808503   -3.9622205833   12.1128303394
H         1.4926104371   -2.9470412854   12.2278802416
C         1.2055639514   -4.8880242762   11.2999005694
H         0.2908626773   -4.5958530033   10.7767779430
C         1.7066163857   -6.1938134818   11.1669184047
H         1.1839874706   -6.9201114293   10.5380666221
C         2.8805812104   -6.5704746202   11.8397520866
H         3.2619485118   -7.5890630814   11.7465724065
C         5.0261285218   -7.9093862696   13.7797335991
C         3.8861512730   -8.4293578062   14.4287355903
H         3.0798228572   -7.7524682671   14.7196771015
C         3.7805937761   -9.8030396340   14.6889725559
H         2.8886212719  -10.1941394110   15.1859785624
C         4.8185085252  -10.6745192508   14.3138680858
H         4.7374606102  -11.7452648816   14.5187063958
C         5.9603301289  -10.1599070308   13.6783736980
H         6.7713502902  -10.8310408915   13.3828118747
C         6.0650425371   -8.7847567321   13.4113902059
H         6.9437986346   -8.3813469066   12.9057796233
C         6.0581155649   -2.5214133648   16.1737470727
H         6.9358502507   -2.0258040466   15.7275377970
H         5.1665484498   -1.8725147838   16.1027933324
H         6.2501432079   -2.7416369454   17.2389770029
Pd        5.7317436389   -4.2999953046   15.1432502215

46
7a-anion, Final energy is   -1038.67409881635
N         8.1143950728   -4.4772733399   13.7413411754
P         5.3620640476   -6.0506578525   13.6570606495
C         9.5879241703   -2.9957114194   14.9942720286
C         9.0972670268   -3.5211097833   13.8302688896
H         9.4792980174   -3.0881526556   12.8874721765
C         9.1090867113   -3.4793856144   16.3403954338
H         8.1460370858   -2.9940217011   16.6346072730
H         9.8404090087   -3.2561924379   17.1406176079
H         8.9138191970   -4.5647470803   16.3284203335
C        10.5077268467   -1.8008888041   14.9715364806
H        10.7913318567   -1.5362756147   13.9371859081
H        11.4422497677   -1.9740595599   15.5465018771
H        10.0399035056   -0.8975208684   15.4241358133
C         7.9467351023   -5.1917822251   12.5871640109
C         8.9511420029   -5.2782986556   11.5577712157
H         9.9191900506   -4.8089300259   11.7394426644
C         8.7395367583   -5.9545945192   10.3566081202
H         9.5404081569   -5.9703011187    9.6086240843
C         7.5284130330   -6.6279776527   10.1041439516
H         7.3582955671   -7.1588291454    9.1640000168
C         6.5518506578   -6.6210268643   11.1135650321
H         5.6166854602   -7.1659120300   10.9594652957
C         6.7399042924   -5.9498374695   12.3292726113
C         3.8649093689   -5.3684351936   12.7092504293
C         3.5825729962   -3.9988257979   12.8822923648
H         4.2204093129   -3.4245640275   13.5634601976
C         2.5102006870   -3.4004695192   12.2064036550
H         2.3055387983   -2.3355919902   12.3483408908
C         1.6924769654   -4.1680959790   11.3558493515
H         0.8483070901   -3.7057083565   10.8369638579
C         1.9674161189   -5.5341061699   11.1809143567
H         1.3410979012   -6.1386743523   10.5180060877
C         3.0534854600   -6.1293477180   11.8444990993
H         3.2632997615   -7.1902267260   11.6995297762
C         5.0249657084   -7.9193239419   13.6650844158
C         3.7591519430   -8.4280166178   14.0341041795
H         2.9260837714   -7.7367612097   14.1827800306
C         3.5596229257   -9.8049499795   14.2043671840
H         2.5667772516  -10.1781581341   14.4730884799
C         4.6283727712  -10.7050608090   14.0334661126
H         4.4750139357  -11.7784741665   14.1724253172
C         5.8955607011  -10.2060846195   13.6838976896
H         6.7351990124  -10.8936977753   13.5455538311
C         6.0919005417   -8.8304209102   13.4955934126
H         7.0713477499   -8.4495595416   13.2018898516
Pd        6.3586158317   -4.5919600267   15.1633667790

49
7b-anion, Final energy is   -1077.96486694009
N         7.7820168216   -4.2791009031   13.5882829125
P         5.4236997228   -6.0898343157   13.6377061141
C         8.5917447897   -2.5778788225   15.0410445812
C         8.7077571970   -3.2903500646   13.8848725275
H         9.5331382296   -3.0874807373   13.1882775006
C         7.4260891675   -2.8445624492   15.9732810021
H         6.7491251998   -1.9677203972   16.0457401275
H         7.7662673117   -3.0683316502   17.0051842261
C         9.5927012596   -1.5143505297   15.4265798379
H        10.4033163184   -1.4160940633   14.6811914086
H        10.0617181833   -1.7354835658   16.4080418292
H         9.1145021630   -0.5184905108   15.5382747645
C         7.7915240013   -5.0457220366   12.4723902473
C         8.7728457939   -4.9871122153   11.4177566393
H         9.5988126776   -4.2791701136   11.4991693425
C         8.6941101295   -5.8093835589   10.2962011036
H         9.4683539275   -5.7233148047    9.5255355668
C         7.6480499263   -6.7439211259   10.1311051136
H         7.5945793359   -7.3829029126    9.2466673947
C         6.6747579518   -6.8261162224   11.1409515220
H         5.8521180980   -7.5406649147   11.0472542602
C         6.7409042784   -6.0222582797   12.2852150671
C         5.0711409207   -4.4386667860   16.8421701041
H         5.1499962591   -5.4089862292   17.3705521331
H         4.0222554991   -4.3107793864   16.5074403804
H         5.3137482024   -3.6286824603   17.5535065975
C         3.8801811459   -5.4141508328   12.7600604032
C         3.5480915922   -4.0684463081   13.0075240700
H         4.1527139515   -3.5058422814   13.7260029477
C         2.4650660662   -3.4755215178   12.3386556190
H         2.2159150114   -2.4291375143   12.5338476530
C         1.7019077686   -4.2228905327   11.4257573608
H         0.8568585417   -3.7618760667   10.9070750646
C         2.0280084223   -5.5681400547   11.1820928281
H         1.4394464131   -6.1548456750   10.4708706681
C         3.1165373991   -6.1596988909   11.8421651676
H         3.3689771895   -7.2041918774   11.6508456998
C         5.0359392146   -7.9357494329   13.7661759032
C         3.7538584055   -8.3797904238   14.1497607012
H         2.9493384623   -7.6523026408   14.2733950253
C         3.5032196053   -9.7453238276   14.3546047778
H         2.5003845382  -10.0741939442   14.6409873412
C         4.5333619835  -10.6865973143   14.1896831455
H         4.3378087604  -11.7504554016   14.3470543843
C         5.8171131986  -10.2487067479   13.8228089552
H         6.6266918325  -10.9720765262   13.6931026886
C         6.0671715426   -8.8844139157   13.6121615963
H         7.0590350548   -8.5441068136   13.3103959116
Pd        6.3481005346   -4.4441824040   15.1985797839

50
7-CH3-radical, Final energy is   -1078.55707312713
N         7.8537838039   -4.4263310160   13.8607224511
P         5.3089850568   -6.0976024784   13.6483484656
C         9.3179604646   -2.9494953250   15.1652421033
C         8.7737995823   -3.4021562463   13.9987065335
H         9.0626840877   -2.8673704106   13.0760377496
C         9.0826841533   -3.6062009906   16.5031465128
H         8.4628305441   -2.9761276993   17.1717965009
H        10.0445075641   -3.7760919851   17.0310361632
H         8.5669522619   -4.5718296950   16.3845800227
C        10.1895045900   -1.7176497475   15.1716572578
H        10.3682085481   -1.3421818903   14.1486077444
H        11.1756539628   -1.9153647963   15.6420448210
H         9.7355404526   -0.8890471317   15.7561558771
C         7.8110513459   -5.1195348640   12.6843681635
C         8.8601966167   -5.0984358540   11.6978872697
H         9.7719293590   -4.5417292020   11.9198729921
C         8.7567825383   -5.7909981226   10.4919011773
H         9.5834432442   -5.7324844954    9.7753615301
C         7.6252161151   -6.5766784695   10.1910301670
H         7.5468742664   -7.1177481185    9.2449674212
C         6.6047316958   -6.6569772427   11.1519818615
H         5.7235119967   -7.2746869835   10.9597232288
C         6.6865706733   -5.9642302543   12.3673443645
C         4.4730241023   -4.2330040169   16.5100915996
H         4.5014319275   -5.0420084151   17.2662367715
H         3.5026510566   -4.2866322390   15.9823916850
H         4.5255548846   -3.2584128451   17.0392399627
C         3.7727372487   -5.4395698181   12.7507202353
C         3.4100948962   -4.0974693714   12.9776998910
H         4.0007957941   -3.5140043109   13.6902865477
C         2.3046521736   -3.5419506884   12.3150048068
H         2.0313597078   -2.4997920578   12.5011419852
C         1.5463667509   -4.3210808411   11.4244494242
H         0.6830194977   -3.8890191194   10.9109485787
C         1.9017598755   -5.6624663112   11.2005760882
H         1.3179645301   -6.2766271060   10.5088590345
C         3.0116149821   -6.2179240751   11.8563845909
H         3.2799285404   -7.2613942927   11.6840146052
C         4.9661726257   -7.9529333778   13.7075496155
C         3.7088309700   -8.4306952503   14.1476728962
H         2.8942232090   -7.7213268172   14.3092886845
C         3.4984091760   -9.7989828819   14.3614058392
H         2.5141108363  -10.1495354852   14.6855561025
C         4.5435142461  -10.7205558856   14.1602263322
H         4.3794216763  -11.7878448713   14.3290886490
C         5.8031307918  -10.2503476591   13.7446602416
H         6.6239261163  -10.9552216206   13.5831999807
C         6.0150684947   -8.8830575239   13.5218231046
H         6.9888297383   -8.5238515757   13.1849223477
Pd        6.1020032280   -4.4163385248   15.1990400210

54
7, Final energy is   -1118.38650394873     
N         7.5992757595   -4.5992040142   13.8559639489
P         5.2269747124   -6.2866832768   13.7512288847
C         7.9555502464   -2.2367804774   14.4104394886
C         8.2102426868   -3.4056409676   13.6990451796
H         8.9411702472   -3.3036054040   12.8848225325
C         6.8496451856   -2.0296913809   15.4039956680
H         6.1106845832   -1.3216061953   14.9814386579
H         7.2395101730   -1.5667560122   16.3269533511
H         6.3384105560   -2.9638086014   15.6742799179
C         8.7836217579   -1.0150671418   14.1017557682
H         9.5311473951   -1.1988539636   13.3142485329
H         9.3138785836   -0.6720153287   15.0094766309
H         8.1392159373   -0.1739027590   13.7852555425
C         7.8084059324   -5.5925797088   12.8821030630
C         9.0075966118   -5.7472119842   12.1403791358
H         9.8597568593   -5.0997819537   12.3489681891
C         9.1290561864   -6.7600979834   11.1829746256
H        10.0683227795   -6.8718026705   10.6378908582
C         8.0619795547   -7.6386514857   10.9321394929
H         8.1570603720   -8.4228618728   10.1788104226
C         6.8720575553   -7.5110464706   11.6697855995
H         6.0447425051   -8.2011047463   11.4974567264
C         6.7457386600   -6.5163330183   12.6449936923
C         7.8312548556   -4.6759858013   17.0856054096
H         7.2952420165   -4.1334441751   17.8807904485
H         8.5311124953   -3.9991116540   16.5648399375
H         8.3787332868   -5.5237365661   17.5267917719
C         4.2071871872   -5.0287000502   12.7882434947
C         4.0885130934   -3.7457480553   13.3489852399
H         4.5548313694   -3.5491208240   14.3166141887
C         3.3879553767   -2.7421049668   12.6609802052
H         3.2955199442   -1.7460777778   13.0995166830
C         2.8031440389   -3.0220426057   11.4155193793
H         2.2528230867   -2.2440697642   10.8824450119
C         2.9260902409   -4.3046034933   10.8527867279
H         2.4755733005   -4.5223364413    9.8819257123
C         3.6323348327   -5.3070931813   11.5343275508
H         3.7307783264   -6.3026559138   11.0975573938
C         4.2949475174   -7.9054432724   13.6047960983
C         2.9024694821   -7.9303148113   13.4001272502
H         2.3622109387   -6.9983987961   13.2305123195
C         2.2102088409   -9.1515963948   13.4144233143
H         1.1300766978   -9.1604779858   13.2543088858
C         2.9012827398  -10.3533137319   13.6331110214
H         2.3612332891  -11.3020422381   13.6445447927
C         4.2901571045  -10.3306458985   13.8455787574
H         4.8338594985  -11.2612474446   14.0210267180
C         4.9849399460   -9.1127968693   13.8390235615
H         6.0631868042   -9.0990210302   14.0079006608
C         5.5801593166   -6.3063461400   17.2619620151
H         4.8591731857   -7.0454590599   16.8752293804
H         6.3230192265   -6.8029399410   17.9048444610
H         5.0516682339   -5.5357018588   17.8494424065
Pd        6.4912508867   -5.3833438403   15.6523332929
 
54
7-cation, Final energy is   -1118.18451539917     
N         8.2043908615   -5.0466328290   13.8693776018
P         5.3952413830   -5.9655815358   13.3396911122
C         8.4924359343   -3.5188843084   15.6871109102
C         8.5021519725   -3.7981268984   14.2807144221
H         8.5364417712   -2.9684370983   13.5584664587
C         8.9466940603   -4.5434237107   16.7103633842
H         8.3560400987   -4.4630468825   17.6349706349
H         9.9994836254   -4.3295488730   16.9731398283
H         8.8898886066   -5.5705169287   16.3255360081
C         8.4943551680   -2.0783546290   16.1304833033
H         8.1570833998   -1.3965734268   15.3361701747
H         9.5121903715   -1.7795935296   16.4414676508
H         7.8437582330   -1.9452698081   17.0092219703
C         8.0228715981   -5.3451762231   12.4916420955
C         9.0753237903   -5.2087151090   11.5682312617
H        10.0412981084   -4.8344130311   11.9097441747
C         8.8778577738   -5.5759773959   10.2267275217
H         9.6974493005   -5.4583871972    9.5164752476
C         7.6428629276   -6.0839301747    9.7951587978
H         7.4939647592   -6.3565636011    8.7500894296
C         6.5874205274   -6.2220984771   10.7133710163
H         5.6108076290   -6.5812801032   10.3846208498
C         6.7757726145   -5.8570458309   12.0537934255
C         5.2701510994   -4.6534374654   16.7459833395
H         5.4856690055   -3.8173151239   17.4228961501
H         5.6580045041   -5.6089365977   17.1404452887
H         4.2006954252   -4.7131026834   16.5156137832
C         3.8398781915   -5.3690806933   12.5081049663
C         3.8938654919   -4.1824873475   11.7489638688
H         4.8460759810   -3.6708288119   11.5973368341
C         2.7210949726   -3.6808865285   11.1680777940
H         2.7607440401   -2.7678101707   10.5721592610
C         1.5004230094   -4.3540783602   11.3499733941
H         0.5890768608   -3.9605150494   10.8975126808
C         1.4532196841   -5.5363319512   12.1063530189
H         0.5084506029   -6.0657120183   12.2390096692
C         2.6217990618   -6.0490203383   12.6904957436
H         2.5878406145   -6.9748365371   13.2660958302
C         5.1744131111   -7.7547654114   13.8126634283
C         4.4119203412   -8.0477860043   14.9609120006
H         3.9814135595   -7.2395367606   15.5555788582
C         4.2099984703   -9.3842911095   15.3348646458
H         3.6159472705   -9.6151188039   16.2203853177
C         4.7802455885  -10.4195134750   14.5745976405
H         4.6275773867  -11.4585797183   14.8697613796
C         5.5529758391  -10.1204734288   13.4405799308
H         6.0002688992  -10.9249526279   12.8547273603
C         5.7557961164   -8.7867331366   13.0541230651
H         6.3604276642   -8.5524232737   12.1774920993
C         5.2213955287   -2.8630746493   14.8437982626
H         5.6393106585   -2.4288541017   13.9227200563
H         4.1828315547   -3.1821060650   14.7086403099
H         5.3486163552   -2.2010634485   15.7069279527
Pd        6.4520355966   -4.5507107068   15.0238687901

46
m2-cation, Final energy is   -1038.44009858275     
N         8.1790714586   -4.7890615096   13.7163906267
P         5.4842626205   -6.1221391116   13.3475281599
C         9.2670069819   -3.0935631795   15.0443143911
C         8.7064759047   -3.5254429446   13.8511068369
H         8.6579190492   -2.8362377495   12.9972031921
C         9.4973317738   -3.9946166781   16.2267683054
H         9.0391216099   -3.5711601626   17.1369557083
H        10.5824110028   -4.0458188590   16.4291094784
H         9.1193261579   -5.0121896276   16.0602720654
C         9.7323020425   -1.6730975150   15.1692431869
H         9.5716701969   -1.0923737859   14.2496366749
H        10.8061239742   -1.6509710313   15.4274231910
H         9.2094840600   -1.1703289573   16.0024735321
C         8.0081811792   -5.3113378183   12.4159985637
C         9.0227898359   -5.1470893167   11.4414548802
H         9.9002989756   -4.5443695139   11.6772478397
C         8.9286313739   -5.8173173215   10.2162402505
H         9.7262486412   -5.6950990525    9.4820190490
C         7.8291610003   -6.6446063741    9.9260279023
H         7.7601635985   -7.1532940841    8.9641975841
C         6.8037418302   -6.7895275374   10.8730819145
H         5.9268142961   -7.3981195953   10.6468374385
C         6.8862623699   -6.1189962607   12.1004496472
C         3.9853267364   -5.3298863978   12.5647250466
C         3.7877457848   -3.9466542985   12.7284859015
H         4.4830867107   -3.3665638047   13.3421956558
C         2.6976789847   -3.3237319770   12.1038806168
H         2.5406522991   -2.2516687744   12.2308921770
C         1.8075610853   -4.0817062835   11.3246235365
H         0.9564741800   -3.5963667515   10.8447600081
C         2.0064517709   -5.4633455397   11.1666767608
H         1.3143854061   -6.0524382821   10.5629699880
C         3.0961727269   -6.0949329736   11.7852240429
H         3.2460806358   -7.1689044725   11.6701972869
C         5.0650130003   -7.8923055204   13.7157493749
C         3.7888995736   -8.2179227502   14.2216921514
H         3.0265692890   -7.4456010894   14.3348876139
C         3.5012900610   -9.5469949191   14.5606569399
H         2.5134442913   -9.8042178752   14.9456584146
C         4.4811034708  -10.5429108589   14.4050668868
H         4.2530026887  -11.5757994182   14.6717259088
C         5.7547482849  -10.2112954398   13.9112813468
H         6.5153446725  -10.9842413860   13.7922665314
C         6.0555145571   -8.8844379312   13.5735035878
H         7.0451689596   -8.6224238976   13.1961393294
Pd        6.4994848967   -4.6788913726   14.8997604746
 
46
m2, Final energy is   -1038.63225767096     
N         8.2172821544   -4.7171861505   13.7981098912
P         5.4398663923   -6.0960999134   13.5506094103
C         9.4248903307   -2.9910226987   15.0103272782
C         8.9117779308   -3.5361083036   13.8539303412
H         9.0362661596   -2.9683140781   12.9178134670
C         9.3498990951   -3.6817803023   16.3489849171
H         8.6361182329   -3.1728550474   17.0263889332
H        10.3318453161   -3.6502853243   16.8561301973
H         9.0408715104   -4.7338071289   16.2442809330
C        10.0749540443   -1.6328169607   14.9846871352
H        10.1163266186   -1.2162803621   13.9654828361
H        11.1051906296   -1.6781061735   15.3861920659
H         9.5263824776   -0.9143802941   15.6244867578
C         8.0117477313   -5.3095740696   12.5540637479
C         9.0051773801   -5.2510514704   11.5332339160
H         9.9346857832   -4.7196166554   11.7417637976
C         8.8262890071   -5.8932212438   10.3058172378
H         9.6142460737   -5.8295171479    9.5514176714
C         7.6532563539   -6.6222290149   10.0372270244
H         7.5126145461   -7.1204662041    9.0764820041
C         6.6634807847   -6.6963473661   11.0268175431
H         5.7417392013   -7.2493517176   10.8344705050
C         6.8266148185   -6.0555388810   12.2642896438
C         3.9511432157   -5.3655696439   12.6545161959
C         3.6965572413   -3.9946116743   12.8360880162
H         4.3388510269   -3.4225656737   13.5124386777
C         2.6291797321   -3.3824704759   12.1624544872
H         2.4359797143   -2.3174247574   12.3068471071
C         1.8053394041   -4.1412927050   11.3141319289
H         0.9684257411   -3.6674499362   10.7969752180
C         2.0545721353   -5.5121385532   11.1382127762
H         1.4147153426   -6.1060674671   10.4817763478
C         3.1289268865   -6.1254399523   11.8024560315
H         3.3160609612   -7.1920358044   11.6708097455
C         5.0354250325   -7.9249769590   13.7175926711
C         3.7650757157   -8.3246960307   14.1789136025
H         2.9929943241   -7.5757564782   14.3660685045
C         3.4874315554   -9.6838365254   14.3846010254
H         2.4975788040   -9.9862751039   14.7332672988
C         4.4773807552  -10.6518986191   14.1440674475
H         4.2599206316  -11.7095421130   14.3057632540
C         5.7477129513  -10.2533111428   13.6977871335
H         6.5226870243  -10.9997491752   13.5105541161
C         6.0290818898   -8.8949339225   13.4853785316
H         7.0135506466   -8.5860099587   13.1315955630
Pd        6.4958866961   -4.7259908197   15.1296970652

46
m2-anion, Final energy is   -1038.67409881898     
N         8.1143915251   -4.4772683812   13.7413408587
P         5.3620673051   -6.0506663434   13.6570631867
C         9.5879204142   -2.9956999494   14.9942661332
C         9.0972624201   -3.5211024243   13.8302655225
H         9.4792913988   -3.0881475342   12.8874671702
C         9.1090902082   -3.4793728135   16.3403928313
H         8.1460419713   -2.9940097830   16.6346089543
H         9.8404167967   -3.2561776700   17.1406106909
H         8.9138249793   -4.5647347565   16.3284200740
C        10.5077213024   -1.8008760642   14.9715254632
H        10.7913218377   -1.5362634710   13.9371735543
H        11.4422466238   -1.9740447921   15.5464875411
H        10.0398981834   -0.8975084372   15.4241256488
C         7.9467371874   -5.1917845355   12.5871668489
C         8.9511456083   -5.2783008426   11.5577759679
H         9.9191918264   -4.8089282434   11.7394466313
C         8.7395444962   -5.9546011183   10.3566146139
H         9.5404167759   -5.9703067738    9.6086315782
C         7.5284239855   -6.6279897703   10.1041505851
H         7.3583100693   -7.1588445993    9.1640079761
C         6.5518603718   -6.6210400133   11.1135703820
H         5.6166975507   -7.1659298549   10.9594723770
C         6.7399092712   -5.9498466671   12.3292764270
C         3.8649135929   -5.3684355980   12.7092567996
C         3.5825742423   -3.9988278794   12.8823085054
H         4.2204093019   -3.4245704253   13.5634811372
C         2.5102015788   -3.4004681702   12.2064237171
H         2.3055378909   -2.3355919981   12.3483690370
C         1.6924797169   -4.1680892090   11.3558626970
H         0.8483093379   -3.7056991772   10.8369802287
C         1.9674217437   -5.5340975020   11.1809170742
H         1.3411056241   -6.1386620018   10.5180034762
C         3.0534916085   -6.1293421352   11.8444978947
H         3.2633080276   -7.1902195340   11.6995201185
C         5.0249617001   -7.9193307015   13.6650787896
C         3.7591447837   -8.4280220867   14.0340910047
H         2.9260771648   -7.7367648486   14.1827618367
C         3.5596115858   -9.8049548211   14.2043513717
H         2.5667632478  -10.1781603835   14.4730662717
C         4.6283600446  -10.7050683403   14.0334553944
H         4.4749978122  -11.7784814753   14.1724126069
C         5.8955510577  -10.2060943263   13.6838949739
H         6.7351890107  -10.8937086461   13.5455549090
C         6.0918951465   -8.8304310806   13.4955936772
H         7.0713450683   -8.4495717061   13.2018964447
Pd        6.3586186035   -4.5919631152   15.1633610177

100
d1b, Final energy is   -2157.08808034896     
N         2.2079374785   -0.8613163395   -0.9170867746
P        -0.3177357961    0.5120560185   -0.7829903499
Pd        0.7133791780   -0.9242914010    0.6767738440
C         4.4813816118    0.1408097434   -0.9340160939
C         3.5371122010   -0.7707394174   -0.5426137067
H         3.8234750454   -1.5014099216    0.2214216330
C         4.1918891856    1.2923482267   -1.8670225014
H         4.2578514779    1.0004717423   -2.9319003291
H         4.9152144515    2.1106051346   -1.7118019297
H         3.1738458448    1.6837235893   -1.7140020356
C         5.8971468440    0.0113908257   -0.4222516691
H         6.0019053729   -0.8340916779    0.2773639745
H         6.2166253484    0.9331773849    0.0996471775
H         6.6153320889   -0.1437985901   -1.2503505646
C         1.7732709645   -0.5567932515   -2.1933387962
C         2.5151304822   -0.8488324812   -3.3755506669
H         3.5184438998   -1.2619007416   -3.2663106686
C         1.9507201381   -0.6561317491   -4.6369915652
H         2.5366267789   -0.9157310770   -5.5222953473
C         0.6403680839   -0.1525147724   -4.7938968075
H         0.2130435534   -0.0140317878   -5.7882110989
C        -0.1009596013    0.1724660435   -3.6501465140
H        -1.1139265291    0.5729447898   -3.7361729150
C         0.4650150945   -0.0122194154   -2.3801078473
C        -0.9782863735   -1.3098901529    1.8826488123
H        -0.8193390964   -1.4841989407    2.9624360188
H        -1.3085477518   -2.2640249577    1.4314479322
H        -1.7530315265   -0.5446788126    1.7496960813
C         0.2336784556    2.2692061261   -0.4553989750
C         0.8955058465    2.5817892535    0.7411892561
H         1.0736028751    1.8079816727    1.4888129819
C         1.3476668523    3.8930180188    0.9578184621
H         1.8743797736    4.1288512376    1.8797382374
C         1.1201161752    4.8856971045   -0.0052225341
H         1.4714530246    5.9047562881    0.1704545340
C         0.4513981216    4.5705311512   -1.2025312917
H         0.2822455936    5.3400407634   -1.9585197205
C         0.0118655680    3.2594986745   -1.4326795290
H        -0.4885039266    3.0022487170   -2.3682507159
C        -2.1614468980    0.5501849897   -1.0123463569
C        -2.9228722380    1.6717017314   -0.6397572028
H        -2.4283078201    2.5651628317   -0.2597267550
C        -4.3207097286    1.6340200374   -0.7645275473
H        -4.9111322304    2.5052035245   -0.4738788479
C        -4.9542933832    0.4829816306   -1.2587360240
H        -6.0415871070    0.4558668539   -1.3531402615
C        -4.1896038840   -0.6376400099   -1.6287971820
H        -4.6800825712   -1.5345083033   -2.0118701435
C        -2.7943595853   -0.6103218000   -1.4977862581
H        -2.1937174659   -1.4802170769   -1.7722049352
N         0.0687762167    1.3399205842    4.2394484877
P         2.8894916238    0.8266220342    4.4574033725
Pd        1.2423519538   -0.2103726970    3.2510031996
C        -1.1398561714    3.2763264905    3.2665771735
C        -0.9417318949    1.9456576993    3.5082610003
H        -1.6039124826    1.2349237528    3.0029816562
C        -0.2334286597    4.3668484362    3.7767524604
H        -0.6001087478    4.8057685433    4.7244661065
H        -0.1659228108    5.1810784835    3.0357280644
H         0.7785946077    3.9859784423    3.9756958112
C        -2.3061440895    3.7176683446    2.4161596453
H        -2.9105829407    2.8614837799    2.0772232400
H        -1.9467115804    4.2673922115    1.5247526465
H        -2.9721573863    4.4120301966    2.9637603097
C         0.5533481867    1.8716447213    5.4140236108
C        -0.2389012934    2.6149929903    6.3424792195
H        -1.2709146906    2.8394172553    6.0725481405
C         0.2801592369    3.0008459876    7.5768826668
H        -0.3659586725    3.5397895687    8.2746714543
C         1.6108092525    2.7036011265    7.9521405687
H         1.9990646020    3.0141641775    8.9231746871
C         2.4244229781    2.0068345171    7.0501206706
H         3.4629646725    1.7740841085    7.2974364916
C         1.9077850377    1.6125769165    5.8059368348
C         2.4152206380   -1.8424660644    2.6147132151
H         2.0853599746   -2.3963636142    1.7055250797
H         2.3405097337   -2.5530667741    3.4562270934
H         3.4619289753   -1.5465245159    2.4607027123
C         3.6292441644    2.2100531907    3.4328730900
C         3.9887674560    1.9619845367    2.0967253753
H         3.7982648005    0.9877274199    1.6440880270
C         4.5437588246    2.9981385275    1.3308950174
H         4.8028770382    2.8114990418    0.2907207269
C         4.7230200642    4.2739830298    1.8888909814
H         5.1412911506    5.0793925937    1.2817348431
C         4.3395075208    4.5222542770    3.2173108001
H         4.4612568709    5.5182007304    3.6480478491
C         3.7942610839    3.4884019865    3.9952527253
H         3.4815545292    3.6669847899    5.0253660537
C         4.3152185749   -0.1392279780    5.1609139772
C         5.5837961989   -0.0967577945    4.5560159391
H         5.7616829404    0.5670389650    3.7086180362
C         6.6147951903   -0.9129386481    5.0470217605
H         7.5997613523   -0.8801547286    4.5769010674
C         6.3805256125   -1.7660804247    6.1371679126
H         7.1839702211   -2.4004117168    6.5166579325
C         5.1105883499   -1.8056602498    6.7391329391
H         4.9260935596   -2.4678549841    7.5873675226
C         4.0734068949   -0.9999793777    6.2488266172
H         3.0817174349   -1.0329013167    6.7046587038

100
d1b1, Final energy is   -2157.09213916424     
N         2.8406952987   -0.5787974154   -0.7909387949
P         0.2402526560    0.8440868774   -0.3948718850
Pd        1.5141745475   -0.7906369954    0.9048213360
C         5.2698965573   -0.2815562368   -1.2193445897
C         4.1848495893   -0.9252632221   -0.6963735088
H         4.3750800247   -1.7752595270   -0.0345971884
C         5.1887966318    0.9796367691   -2.0462374048
H         5.2087566125    0.7692517332   -3.1321073599
H         6.0491699051    1.6380244244   -1.8286491913
H         4.2608916682    1.5350866920   -1.8470361266
C         6.6580391769   -0.8176288044   -0.9531422076
H         6.6335894048   -1.7230589281   -0.3250265160
H         7.2881498648   -0.0615337837   -0.4446901419
H         7.1827916285   -1.0722874908   -1.8941362685
C         2.2782573083   -0.2082862093   -2.0035020179
C         2.8501392368   -0.5476820945   -3.2688106462
H         3.7695173678   -1.1323564758   -3.2751425962
C         2.2610053678   -0.1450657595   -4.4675299534
H         2.7349909944   -0.4288697735   -5.4105746062
C         1.0721871111    0.6116857900   -4.4819032620
H         0.6247075462    0.9363908410   -5.4225105474
C         0.4690466434    0.9284596750   -3.2558584909
H        -0.4630570331    1.4979637673   -3.2299312332
C         1.0368948842    0.5047548574   -2.0470551466
C        -0.1972297924   -1.7195055802    1.7653636955
H         0.0281109489   -2.4597302250    2.5427227678
H        -0.5436716822   -2.2297462194    0.8506407403
H        -1.0694521981   -1.0808104227    2.0604196449
C         0.2773236633    2.7199530248   -0.2283547505
C         1.4878871945    3.3056123657    0.1813541870
H         2.3317647722    2.6693806728    0.4459789154
C         1.6027460860    4.7023990399    0.2409161039
H         2.5443563077    5.1468586335    0.5654942633
C         0.5109738117    5.5157711775   -0.1054277686
H         0.6004841093    6.6029823177   -0.0563630488
C        -0.6998835223    4.9285996237   -0.5080834346
H        -1.5525613727    5.5564924374   -0.7762203623
C        -0.8186638219    3.5308064913   -0.5718658762
H        -1.7568973909    3.0737536895   -0.8891503419
C        -1.5714255120    0.4159469563   -0.5417202861
C        -2.4256385333    0.8281093632    0.5008915152
H        -2.0392961329    1.4539147860    1.3076382612
C        -3.7689044580    0.4260374783    0.5094068998
H        -4.4256444005    0.7546177580    1.3179076979
C        -4.2635082061   -0.4033307186   -0.5117436075
H        -5.3080456726   -0.7210393476   -0.5015044380
C        -3.4079724834   -0.8269170406   -1.5410641625
H        -3.7848232668   -1.4748379894   -2.3353954866
C        -2.0633317357   -0.4197909217   -1.5596538302
H        -1.3976643239   -0.7495811296   -2.3581710292
N        -0.5563513374    1.4300670132    4.5619945863
P         2.3019334899    0.9553249115    4.0696300461
Pd        0.3644134270    0.2628242038    3.0542862389
C        -1.7491007374    3.1731960861    3.3030412531
C        -1.6873472679    1.9708842740    3.9560507117
H        -2.5628569943    1.3092042444    3.9350956777
C        -0.5411465327    4.0611630637    3.1502435733
H        -0.4434601735    4.7637238952    3.9983495010
H        -0.6065198767    4.6476884638    2.2231245562
H         0.3772493051    3.4571813204    3.1183266037
C        -3.0353350675    3.6352372643    2.6691791814
H        -3.8501112975    2.9075530534    2.8130189596
H        -2.8910726940    3.7949105305    1.5852453242
H        -3.3609221953    4.6052289010    3.0892468373
C         0.2291369384    2.1823616324    5.4196955539
C        -0.3223266273    3.1105923043    6.3492975937
H        -1.3934411192    3.3119161120    6.3084820647
C         0.4854112764    3.7126130305    7.3149118928
H         0.0302486004    4.4049378278    8.0275013041
C         1.8680308517    3.4388359455    7.3963821857
H         2.4854333041    3.9114232265    8.1615785029
C         2.4390108339    2.5669462865    6.4596985659
H         3.5125652178    2.3636998644    6.4717083871
C         1.6367261722    1.9767819910    5.4716125059
C         2.6681797164   -2.2558447722    1.8407883668
H         2.7419249323   -3.0948537738    1.1283208159
H         2.2087370633   -2.5801487251    2.7824134090
H         3.6675704130   -1.8394817528    2.0430349997
C         3.4425716352    2.0242482756    3.0600488079
C         4.1481580919    1.4155364743    2.0040202332
H         4.0074633987    0.3557839946    1.7909148411
C         5.0068145977    2.1877017650    1.2115885236
H         5.5567011607    1.7053950410    0.4066432261
C         5.1370313386    3.5669261093    1.4494582744
H         5.8010588447    4.1670280493    0.8239374866
C         4.4152938194    4.1726272523    2.4907564803
H         4.5155847289    5.2438293517    2.6781268545
C         3.5681014115    3.4027147663    3.3040428567
H         3.0130000945    3.8639193120    4.1213173629
C         3.3727490102   -0.4023485195    4.7718139883
C         4.7739130811   -0.3096703257    4.8157375938
H         5.2742079277    0.5785356181    4.4280058797
C         5.5218053697   -1.3727819615    5.3477141296
H         6.6110207306   -1.3043939174    5.3799404797
C         4.8715717081   -2.5187345473    5.8326706817
H         5.4560546386   -3.3470593735    6.2379001386
C         3.4690844273   -2.6052075826    5.7883806716
H         2.9624010509   -3.4999172955    6.1551969299
C         2.7178669345   -1.5492430388    5.2563132181
H         1.6290848971   -1.6108408012    5.1883445211

100
d1b3, Final energy is   -2157.08294440952     
N         2.8284828331    0.4426445136   -0.3541711725
P        -0.0329928580    0.8571065333    0.2918450673
Pd        3.3737907610   -0.6196389053    1.3333384665
C         3.9010761531    1.7447723629   -2.2248225725
C         3.7548213251    1.2840119663   -0.9427121214
H         4.4111898506    1.7252907514   -0.1906129903
C         3.1114971667    1.3709585883   -3.4594141406
H         3.7077876554    0.7235418110   -4.1310854684
H         2.8717417384    2.2838369151   -4.0342960724
H         2.1730538823    0.8494458077   -3.2472687549
C         4.9269516429    2.8304513726   -2.4669078733
H         5.5343060197    3.0379015827   -1.5711876122
H         4.4369971361    3.7750344712   -2.7751666100
H         5.6124609092    2.5508717994   -3.2897170396
C         2.0296914091   -0.4294715213   -1.1320648842
C         2.5743238863   -1.4004989785   -2.0008211859
H         3.6589678474   -1.4516553765   -2.1005589983
C         1.7381805737   -2.2684428958   -2.7100158094
H         2.1727188228   -3.0194602976   -3.3732664757
C         0.3405558113   -2.1800435930   -2.5663628637
H        -0.3136380414   -2.8580667932   -3.1176355946
C        -0.2148139875   -1.2183638144   -1.7073283299
H        -1.2970405022   -1.1465216415   -1.5881648100
C         0.6208936847   -0.3502849558   -0.9872555341
C         0.8918675890   -1.7118481211    2.0871125053
H        -0.1214364149   -2.0091849173    2.4229618988
H         1.6291767473   -2.2363533542    2.7152905073
H         1.0137680916   -1.9741122812    1.0281414353
C         0.6287227636    2.5154745717   -0.2786013445
C         1.0897698138    3.4263639777    0.6853241378
H         1.0052583610    3.1750041874    1.7396612570
C         1.6700046620    4.6371516330    0.2817081653
H         2.0381151298    5.3312444009    1.0393114180
C         1.7757783271    4.9485318752   -1.0844699747
H         2.2318538735    5.8895324494   -1.3992476193
C         1.2954605595    4.0454185469   -2.0453504646
H         1.3795042870    4.2776791282   -3.1087785972
C         0.7255329061    2.8266951168   -1.6444839222
H         0.3804441635    2.1111883336   -2.3917583269
C        -1.8869572522    0.9224233874   -0.0055296776
C        -2.5023351173    1.9590892392   -0.7274282503
H        -1.8960836271    2.7500212109   -1.1693982242
C        -3.9006016662    1.9867599768   -0.8551263212
H        -4.3765321665    2.8011315220   -1.4054990729
C        -4.6838568641    0.9769255514   -0.2738539357
H        -5.7708748271    1.0031407595   -0.3727261171
C        -4.0682215230   -0.0610784523    0.4467284441
H        -4.6737900157   -0.8421898743    0.9107167914
C        -2.6730761619   -0.0832689306    0.5892019794
H        -2.1890385624   -0.8642800400    1.1798487310
N        -0.2424445305    2.0191644473    3.6145714287
P         2.1369798455    0.5085103749    4.3462508623
Pd        0.6635600353    0.3488784935    2.5375425356
C        -1.2831544964    4.0977127043    2.7595996889
C        -1.2258855944    2.7519352180    2.9409057223
H        -1.9684347465    2.1270261925    2.4315380918
C        -0.2455744448    5.0433211051    3.3104794304
H        -0.5935604042    5.5477808612    4.2311228932
H        -0.0153113250    5.8296565175    2.5705037606
H         0.6832777015    4.5126869531    3.5691709661
C        -2.3993409446    4.7083965165    1.9469608008
H        -3.0683229530    3.9366236380    1.5349640218
H        -1.9873981285    5.2970608543    1.1050450014
H        -3.0086621137    5.4093956558    2.5490114066
C         0.0854028435    2.2515755612    4.9298882335
C        -0.6517351987    3.1192012057    5.7987025508
H        -1.5052757263    3.6561513122    5.3874898157
C        -0.3118682233    3.2584445071    7.1434668252
H        -0.9115651476    3.9249734036    7.7691506149
C         0.7779927607    2.5651626658    7.7119229188
H         1.0368077732    2.6915203029    8.7641814705
C         1.5215332864    1.7084521213    6.8905016573
H         2.3689775897    1.1517787301    7.2984408608
C         1.1772192630    1.5459893431    5.5399371320
C         5.3213394798   -0.8462139394    0.7285619557
H         5.3780912981   -0.8368788157   -0.3698140279
H         5.6967322987   -1.8050399522    1.1325205201
H         5.8774845908    0.0102295445    1.1474328063
C         3.6298701601    1.5509320250    3.8494723166
C         3.6396692082    2.2065077290    2.6067001148
H         2.8268325127    2.0403139261    1.9052248759
C         4.7060919631    3.0546049848    2.2678326194
H         4.6930260696    3.5661923149    1.3034945425
C         5.7759556661    3.2272937851    3.1599773087
H         6.6115366899    3.8787075011    2.8952546819
C         5.7703878823    2.5630779289    4.3992315352
H         6.5993345429    2.6980830595    5.0972363833
C         4.6939850822    1.7329612618    4.7496976087
H         4.6841872906    1.2240524871    5.7149760614
C         2.8841219914   -0.9782441649    5.1729003219
C         4.0272292911   -1.5647231754    4.5923863582
H         4.5348837275   -1.0660933953    3.7607746831
C         4.5379573925   -2.7640573221    5.1103178173
H         5.4258979025   -3.2129396424    4.6604903420
C         3.9156773722   -3.3752007805    6.2117600946
H         4.3177109356   -4.3048301760    6.6191453362
C         2.7757083933   -2.7900030787    6.7878436064
H         2.2915686179   -3.2622211921    7.6450041338
C         2.2534298284   -1.5953225053    6.2672522093
H         1.3674698248   -1.1347066919    6.7076419626
 
100
d1b4, Final energy is   -2157.10707856345     
N         2.7581360094   -0.2625881559   -0.6219782386
P        -0.0515034275    0.8073248797    0.1125398738
Pd        2.0324278562   -1.5250896963    0.9829284927
C         4.5574405725    1.1591150527   -1.5650388590
C         4.0677015134    0.1440743544   -0.7890274704
H         4.7768837444   -0.3843234854   -0.1429375705
C         3.6912624965    2.0731637465   -2.3941367934
H         3.6523828895    1.7640482587   -3.4568988735
H         4.0901691853    3.1027906850   -2.3694993487
H         2.6573755732    2.0977199697   -2.0275704985
C         6.0450544282    1.4154694812   -1.6095727071
H         6.5977112845    0.7425080427   -0.9338210834
H         6.2808677047    2.4603155812   -1.3282459389
H         6.4477176624    1.2748848777   -2.6313582274
C         1.8623681844   -0.3369980095   -1.6717154215
C         2.2558032299   -0.7255664809   -2.9874961254
H         3.3213972751   -0.8589630486   -3.1762715974
C         1.3120820558   -0.9743805392   -3.9806084364
H         1.6480602498   -1.2950385839   -4.9698679628
C        -0.0682583074   -0.8395062940   -3.7181487755
H        -0.8054307029   -1.0403004627   -4.4974237463
C        -0.4826954619   -0.4097133600   -2.4520612402
H        -1.5437709783   -0.2500183553   -2.2535986769
C         0.4599934110   -0.1284144641   -1.4449046817
C         1.1765241129   -2.8506997948    2.3189418396
H         0.0791566217   -2.7454590867    2.2325376225
H         1.4826058624   -2.6555146005    3.3568518928
H         1.4823023343   -3.8716638430    2.0263747432
C         0.4852166077    2.5478233435   -0.3620025990
C         1.2365716401    3.3023715431    0.5499510609
H         1.4568511124    2.8912690028    1.5326332586
C         1.7221632297    4.5661755787    0.1809150834
H         2.3250845430    5.1331230244    0.8919416180
C         1.4425425172    5.0825484871   -1.0943974260
H         1.8211583393    6.0655406543   -1.3826514578
C         0.6871369068    4.3271306135   -2.0074810442
H         0.4825964502    4.7169514254   -3.0067242277
C         0.2188291764    3.0540052256   -1.6473627838
H        -0.3176042418    2.4393083696   -2.3723135986
C        -1.9264285975    0.7648380183    0.0617866356
C        -2.7158406676    1.7929464465   -0.4808733894
H        -2.2429319510    2.6643734762   -0.9339436566
C        -4.1164681867    1.7105133216   -0.4066697529
H        -4.7272132668    2.5173745249   -0.8173008349
C        -4.7280133361    0.6007075042    0.1982907070
H        -5.8164707916    0.5418926973    0.2596533012
C        -3.9372917889   -0.4309895575    0.7329078203
H        -4.4075640167   -1.2933564016    1.2095127848
C        -2.5391119552   -0.3465184345    0.6707085008
H        -1.9163492199   -1.1265861965    1.1152378318
N        -0.3771377283    1.7450480449    3.5150229187
P         2.2438679608    0.5393517911    4.1645363126
Pd        0.7780031840    0.3226864379    2.3395686201
C        -0.9514440470    3.9944948904    2.6550707778
C        -1.1323659079    2.6466541415    2.7760963334
H        -1.9039305337    2.1735523458    2.1652714859
C         0.1665040177    4.7480392575    3.3277114247
H        -0.1577590835    5.1888778995    4.2889838923
H         0.5110621661    5.5714343953    2.6800315133
H         1.0196755660    4.0912699300    3.5528557517
C        -1.8839365986    4.7977767977    1.7834149834
H        -2.6569869155    4.1629195688    1.3228052483
H        -1.3146067797    5.2993860738    0.9787696276
H        -2.3887217006    5.5965089474    2.3594385991
C         0.0217370654    2.0365625045    4.8092412174
C        -0.7516467401    2.8663230152    5.6794587455
H        -1.6376708072    3.3542744747    5.2741461405
C        -0.4154301027    3.0099754266    7.0245635524
H        -1.0499359589    3.6315013817    7.6614888208
C         0.7110897899    2.3645616513    7.5791201342
H         0.9607575548    2.4845732785    8.6343937791
C         1.5062806296    1.5731900945    6.7424083058
H         2.3939240733    1.0671679133    7.1298518735
C         1.1764837434    1.4239713255    5.3856548947
C         3.8258128153   -1.8489305600    1.9020581377
H         4.3766605889   -2.4830128520    1.1847834979
H         3.7084030655   -2.3459378147    2.8709657776
H         4.3110863212   -0.8688185789    2.0128004790
C         3.4582128090    1.8392350594    3.5451083175
C         3.8005091100    1.8376690813    2.1809283441
H         3.3800296627    1.0809740923    1.5186794891
C         4.6250544338    2.8484062487    1.6637950845
H         4.8593912497    2.8406508866    0.5990836843
C         5.1043142217    3.8613168718    2.5094273843
H         5.7367483596    4.6564175117    2.1079571808
C         4.7630348979    3.8609987914    3.8737908905
H         5.1283508968    4.6533977744    4.5305347441
C         3.9373837175    2.8518425961    4.3951561686
H         3.6430922257    2.8647201258    5.4460177051
C         3.2498252881   -0.7214979246    5.0974389550
C         4.6542426582   -0.7288225345    5.0302607708
H         5.1739381149    0.0541883686    4.4767306040
C         5.3769705284   -1.7512443014    5.6638902689
H         6.4674221596   -1.7571592644    5.6070878802
C         4.7011276460   -2.7645507262    6.3628487202
H         5.2656372213   -3.5626820089    6.8489419308
C         3.2968405999   -2.7522311842    6.4342644897
H         2.7676102860   -3.5381350046    6.9765002982
C         2.5697327191   -1.7345668629    5.8005810512
H         1.4789836029   -1.7241887139    5.8474244707
 
100
d1b5, Final energy is   -2157.13286116569     
N         3.0858571451   -0.3205233076   -0.6997013436
P         0.1942903529    0.8140131396   -0.0176723903
Pd        2.6375787187   -1.3177412339    1.0261248125
C         4.7134403660    1.3482222048   -1.5567039681
C         4.3422598744    0.2509290459   -0.8256047349
H         5.1131783958   -0.2494443725   -0.2299734884
C         3.7465303776    2.2158540385   -2.3193410817
H         3.6297078648    1.8879326585   -3.3706626217
H         4.1011198717    3.2608128085   -2.3340796525
H         2.7465576098    2.1950313727   -1.8692920277
C         6.1778448484    1.7005393448   -1.6650518824
H         6.8006233414    1.0779456236   -1.0017768216
H         6.3523580479    2.7636329581   -1.4126392318
H         6.5473513946    1.5656351772   -2.7002358168
C         2.1643839528   -0.3224176963   -1.7495696572
C         2.5987082029   -0.6856643031   -3.0562746537
H         3.6640533093   -0.8656163779   -3.2033020570
C         1.6953736066   -0.8478795405   -4.1063468538
H         2.0683531974   -1.1518587939   -5.0874941088
C         0.3155848306   -0.6541690122   -3.9052569883
H        -0.3959209008   -0.7983675204   -4.7200143770
C        -0.1298650366   -0.2511277930   -2.6400038750
H        -1.1912701843   -0.0575643581   -2.4742128955
C         0.7741212758   -0.0565699205   -1.5790694166
C         0.4422769939   -2.5870579645    3.5813744565
H         0.6108335443   -1.9359181842    4.4515245468
H        -0.1407774500   -3.4640780895    3.9096482426
H        -0.1561277230   -2.0133906283    2.8582456791
C         0.5358120627    2.6158056980   -0.4603510498
C         1.1473420178    3.4394563769    0.4981450308
H         1.3794971926    3.0349011537    1.4816975594
C         1.4761989666    4.7648815928    0.1750433590
H         1.9680551561    5.3919176171    0.9208278060
C         1.1895709420    5.2700074136   -1.1033352651
H         1.4517019908    6.2995382484   -1.3566055189
C         0.5807910196    4.4448059853   -2.0639057328
H         0.3725871106    4.8274493051   -3.0652260544
C         0.2617618130    3.1156862955   -1.7464060656
H        -0.1613538496    2.4554516110   -2.5050652939
C        -1.6778826294    0.6253935280   -0.0485819991
C        -2.5500197667    1.5941348137   -0.5724462902
H        -2.1515206935    2.4923892227   -1.0438052476
C        -3.9396968309    1.4230730455   -0.4539912768
H        -4.6131278189    2.1857844059   -0.8509961186
C        -4.4592376686    0.2857338118    0.1836716440
H        -5.5390976673    0.1607036334    0.2856027476
C        -3.5863996815   -0.6888150148    0.6984046515
H        -3.9853534500   -1.5726245135    1.2003902687
C        -2.1999648303   -0.5182361052    0.5849737452
H        -1.5147864001   -1.2517560897    1.0161681628
N        -0.2881855987    1.4864661341    3.4966097219
P         2.4943646646    0.6255833464    4.0087796524
Pd        1.0758418295    0.4292259436    2.1648391847
C        -1.1637342367    3.6681727517    2.7150152355
C        -1.1908419026    2.3077003712    2.8224362654
H        -1.9397273050    1.7579877766    2.2473083634
C        -0.1108896515    4.5365571200    3.3553612759
H        -0.4530279747    4.9425056708    4.3257896208
H         0.1233007489    5.3915024201    2.6991518328
H         0.8160333860    3.9789454731    3.5541506152
C        -2.2177787163    4.3776862801    1.9016337704
H        -2.9335028758    3.6684330910    1.4583827155
H        -1.7467356505    4.9558258844    1.0843728354
H        -2.7822611803    5.1050839340    2.5159889237
C         0.1194727715    1.7890128082    4.7823052885
C        -0.7199605008    2.4946742431    5.7021915008
H        -1.6784652008    2.8656823146    5.3402098449
C        -0.3398257146    2.6846708164    7.0283733898
H        -1.0189420567    3.2163290957    7.6998614114
C         0.8938238616    2.2041604736    7.5200067769
H         1.1822202326    2.3632131317    8.5601119735
C         1.7475866992    1.5327882682    6.6378012869
H         2.7172222746    1.1659780789    6.9828989511
C         1.3753617269    1.3320061670    5.2961698819
C         1.7730657378   -3.0251121761    2.9577728290
H         1.6217909536   -3.6057977472    2.0344406922
H         2.3921518916   -3.6203069326    3.6459438708
H         2.4081937734   -2.1068459734    2.7817877794
C         3.6472030590    2.0116799863    3.4685946942
C         4.0889651806    2.0143726330    2.1321937421
H         3.7734235376    1.2185890717    1.4568218777
C         4.8956913105    3.0608715063    1.6622026925
H         5.2166208516    3.0513120613    0.6200452015
C         5.2501189647    4.1125870593    2.5230062342
H         5.8692335290    4.9350837053    2.1576856406
C         4.7967583078    4.1149108140    3.8539452898
H         5.0634342713    4.9369999604    4.5218000149
C         3.9945562872    3.0654584915    4.3313111805
H         3.6217888426    3.0758890272    5.3567117822
C         3.5651422278   -0.6936724133    4.7800706184
C         4.7948408209   -1.0161861908    4.1761177771
H         5.1530276825   -0.4307454509    3.3273041749
C         5.5468961553   -2.0959691905    4.6597924350
H         6.5014676321   -2.3427386579    4.1903979261
C         5.0739603059   -2.8587139299    5.7424522478
H         5.6595750670   -3.7015125875    6.1150235520
C         3.8474076670   -2.5341438414    6.3438152894
H         3.4762102508   -3.1200382893    7.1872309556
C         3.0892333962   -1.4544359646    5.8628119095
H         2.1346008526   -1.2005651764    6.3251329185

92
d1b6, Final energy is   -2077.34250477680     
N         2.3937872422   -4.2672300322   -1.6156272511
P        -0.8702788045   -4.2465107684   -1.5777740576
Pd        1.5670154573   -4.6908637494    0.1876952076
C         3.7351455976   -2.2063157786   -1.6495054403
C         3.5691377940   -3.5366349405   -1.3996399178
H         4.3898341223   -4.1031886850   -0.9422208300
C         2.5941541706   -1.3535660259   -2.1395174366
H         2.4581827355   -1.4402621810   -3.2329449954
H         2.7609288062   -0.2953675750   -1.8914837759
H         1.6523486787   -1.6881997640   -1.6690501115
C         5.0681137010   -1.5413541437   -1.4187442310
H         5.8112715565   -2.2448277212   -1.0080453100
H         4.9592384855   -0.6885573553   -0.7253723643
H         5.4744229229   -1.1281397744   -2.3615054364
C         1.7393488678   -4.2200185612   -2.8386811867
C         2.5341250254   -4.1387253953   -4.0258147476
H         3.6080914131   -3.9969048763   -3.9052906189
C         1.9843247297   -4.2779388665   -5.2976334298
H         2.6419450661   -4.2224735754   -6.1687377781
C         0.6047827203   -4.4987243734   -5.4622811439
H         0.1651530098   -4.6203577211   -6.4533858972
C        -0.2031022731   -4.5254187866   -4.3209213863
H        -1.2806080338   -4.6431885441   -4.4364518594
C         0.3288264656   -4.3558487256   -3.0254811792
C        -2.5062244436   -3.8162492175   -2.4066796694
C        -3.6495646718   -4.6181139687   -2.2574691274
H        -3.5900598231   -5.5474268823   -1.6891101241
C        -4.8624496436   -4.2239900344   -2.8484345805
H        -5.7494907277   -4.8500862152   -2.7311106245
C        -4.9309004443   -3.0384391149   -3.5962140479
H        -5.8719364813   -2.7376829503   -4.0613242742
C        -3.7864767384   -2.2333936852   -3.7385957896
H        -3.8382105971   -1.3023353680   -4.3060688317
C        -2.5819293053   -2.6130649387   -3.1353073561
H        -1.6935393467   -1.9866749476   -3.2340578107
C        -1.1082300172   -6.0066692588   -0.9571944297
C        -1.0759358689   -7.1072441009   -1.8291120690
H        -0.9137208960   -6.9463134947   -2.8964358648
C        -1.2265566714   -8.4056467563   -1.3156343080
H        -1.1946565360   -9.2626928103   -1.9917716545
C        -1.4120607096   -8.6034153804    0.0632337456
H        -1.5252658124   -9.6150223340    0.4583196593
C        -1.4456319481   -7.5008819565    0.9346450115
H        -1.5854303885   -7.6509964589    2.0071766730
C        -1.2929497252   -6.2017543138    0.4261241737
H        -1.3021630553   -5.3302430332    1.0873325172
N        -1.8902263992   -1.6884277031    1.0052816693
P         0.9297464722   -1.6214714041    1.8428832458
Pd       -0.2153053308   -2.8131838029    0.2121925293
C        -3.4463659043   -0.2115718761   -0.2376971136
C        -2.9285989010   -1.4256782608    0.1261079918
H        -3.3353546533   -2.3189704603   -0.3578714124
C        -2.8975005982    1.1139967884    0.2223292216
H        -3.5045335739    1.5484979321    1.0399471230
H        -2.9098122150    1.8390888010   -0.6112629185
H        -1.8727448542    1.0281973135    0.6074995607
C        -4.6680301523   -0.1534158410   -1.1216593620
H        -4.9921412538   -1.1555266823   -1.4372908477
H        -4.4742618973    0.4503268935   -2.0289038311
H        -5.5126750001    0.3362505127   -0.5986693071
C        -1.7376611658   -1.0161503810    2.2031806849
C        -2.8407647283   -0.4469885803    2.9153618861
H        -3.8295825707   -0.5050233903    2.4613450874
C        -2.6656269468    0.1512284211    4.1611901737
H        -3.5400208121    0.5575704267    4.6763035203
C        -1.3935662838    0.2460727979    4.7660719931
H        -1.2678066517    0.7340922752    5.7336023506
C        -0.2938465916   -0.2942706326    4.0898719287
H         0.7087480079   -0.2207022704    4.5179862297
C        -0.4625449613   -0.9319339138    2.8497115601
C         1.8201511768   -0.1458722831    1.1029205629
C         1.0720884673    0.6351983376    0.2013914911
H         0.0502469666    0.3417622821   -0.0437865041
C         1.6485002261    1.7658319784   -0.3891416153
H         1.0637322870    2.3677518549   -1.0876531770
C         2.9804256342    2.1114439174   -0.0976726938
H         3.4339240442    2.9866282942   -0.5671615570
C         3.7252164800    1.3289318049    0.7984830172
H         4.7583923922    1.5951631593    1.0316117911
C         3.1451395260    0.2017829769    1.4067504406
H         3.7247251965   -0.3999165860    2.1078652495
C         2.1586661031   -2.5529986152    2.8845432044
C         3.3220492316   -3.0237280937    2.2349104570
H         3.5017065382   -2.7707119685    1.1871888934
C         4.2295139279   -3.8306318834    2.9357423767
H         5.1311103242   -4.1889934200    2.4345647376
C         3.9754164782   -4.1801147897    4.2747122427
H         4.6807975933   -4.8132830278    4.8167951729
C         2.8120406333   -3.7206459583    4.9114598871
H         2.6087470219   -3.9970816806    5.9479218663
C         1.8994070547   -2.9049216354    4.2190412639
H         0.9856740569   -2.5596464870    4.7041048881

100
TS-d1b, Final energy is   -2157.08259740020     
N         2.9614478344   -0.6474628742   -0.7602908134
P         0.4430707967    0.9136435159   -0.2761487856
Pd        1.7855549023   -0.6626133063    0.9918069432
C         5.3301368626   -0.1165114951   -1.2146707772
C         4.3298143559   -0.8855896361   -0.6942883911
H         4.6118185450   -1.7590341399   -0.0995769483
C         5.0849357904    1.1704003582   -1.9638260363
H         5.0065956348    1.0080051885   -3.0558498960
H         5.9140422943    1.8803678495   -1.7956098231
H         4.1430361898    1.6420940707   -1.6469554159
C         6.7675093647   -0.5632667205   -1.0814937638
H         6.8542589113   -1.4848968331   -0.4826742189
H         7.3876926750    0.2205001222   -0.6044690378
H         7.2268958119   -0.7587005471   -2.0698658529
C         2.3513448425   -0.2637174708   -1.9453628881
C         2.8846961175   -0.6125400857   -3.2254778530
H         3.8149241782   -1.1795645899   -3.2558103215
C         2.2395703463   -0.2446207553   -4.4053379136
H         2.6801355568   -0.5404600912   -5.3608784595
C         1.0331749851    0.4861909951   -4.3880457002
H         0.5368204787    0.7719773166   -5.3166616200
C         0.4859637229    0.8363726716   -3.1470767876
H        -0.4460697287    1.4049259629   -3.0960478476
C         1.1206941155    0.4638015636   -1.9529632778
C        -0.2206497273   -1.9100636916    2.2108556123
H         0.3398902029   -2.6613905892    2.7748623970
H        -0.2632615204   -2.1711610074    1.1463462900
H        -1.2696767414   -1.8495230741    2.5868812585
C         0.3765963673    2.7931419943   -0.2437381445
C         1.5463602398    3.4791828026    0.1317706355
H         2.4296596160    2.9249088442    0.4480886680
C         1.5754968410    4.8814263845    0.0983942918
H         2.4871850402    5.4022552602    0.3946149518
C         0.4388845262    5.6038122745   -0.2983949059
H         0.4624696299    6.6954036496   -0.3200115029
C        -0.7326252689    4.9188803342   -0.6609117962
H        -1.6203971668    5.4746380603   -0.9709926852
C        -0.7636616309    3.5150992278   -0.6399557567
H        -1.6714209076    2.9838822118   -0.9281224110
C        -1.3374301714    0.3407308467   -0.2495819394
C        -2.2309398883    0.9122341187    0.6774306335
H        -1.9278724812    1.7890066266    1.2484150108
C        -3.5059421286    0.3565163572    0.8604378653
H        -4.1937146206    0.8106347320    1.5775940759
C        -3.8924208136   -0.7758701676    0.1246053410
H        -4.8815566452   -1.2141229853    0.2712475524
C        -3.0030407382   -1.3393034538   -0.8057800160
H        -3.3015895613   -2.2148275740   -1.3860620569
C        -1.7276793039   -0.7836414783   -0.9966112293
H        -1.0322705807   -1.2220587821   -1.7139958293
N        -0.6928344092    1.7375201585    4.1461680627
P         2.0637322312    0.6913327121    3.7835152114
Pd       -0.0425313535    0.0882971715    2.9475613570
C        -1.7082341723    3.7861182767    3.1896300670
C        -1.7428570602    2.4949684492    3.6333781478
H        -2.6806725581    1.9383335949    3.5105639614
C        -0.4606541442    4.6283918819    3.1793560108
H        -0.4046849498    5.2817585800    4.0703918243
H        -0.4445863297    5.2695333883    2.2842801786
H         0.4414411115    4.0045735784    3.1717850931
C        -2.9601062008    4.4299589138    2.6468383005
H        -3.8179789566    3.7381933130    2.6585374442
H        -2.7948905319    4.7713261091    1.6086485838
H        -3.2361054039    5.3271725029    3.2324947536
C         0.1517320269    2.2334184375    5.1183767833
C        -0.2400422735    3.2028127309    6.0895709270
H        -1.2300171290    3.6513506267    6.0045072576
C         0.6065288499    3.5300223527    7.1496560016
H         0.2669368167    4.2567717328    7.8919462012
C         1.8793023223    2.9364934529    7.2892294487
H         2.5283821967    3.1977683826    8.1263067305
C         2.3050939691    2.0196915567    6.3184647690
H         3.2998395898    1.5711357966    6.3723743388
C         1.4654944367    1.6998407809    5.2434612375
C         2.9198500865   -2.2538604700    1.7351749427
H         2.9948410807   -2.9877512041    0.9172127108
H         2.4133327129   -2.6816194312    2.6081468123
H         3.9179844528   -1.8911018481    2.0226049325
C         3.2229686199    1.8701080526    2.8897604567
C         4.1389110276    1.3938554896    1.9322758470
H         4.1773953323    0.3383424717    1.6750222492
C         5.0037193207    2.2888376799    1.2871598993
H         5.7048910821    1.8996394727    0.5507411809
C         4.9456214806    3.6624859796    1.5751847185
H         5.6120923400    4.3579483598    1.0608991095
C         4.0303394778    4.1363256458    2.5281767479
H         3.9802220096    5.2012707550    2.7629176928
C         3.1752085230    3.2434376988    3.1924718207
H         2.4816415434    3.6100563110    3.9471795477
C         3.1167699057   -0.6496326465    4.5338138828
C         4.5157464128   -0.5650419719    4.6138119300
H         5.0343335009    0.3042593240    4.2084683373
C         5.2381346893   -1.6109986353    5.2117182040
H         6.3265140490   -1.5492670029    5.2726497087
C         4.5650391614   -2.7291976152    5.7288512042
H         5.1307293957   -3.5433803322    6.1859671948
C         3.1633784924   -2.8044833416    5.6516555596
H         2.6370040384   -3.6761260557    6.0452978380
C         2.4382207014   -1.7667167469    5.0521538281
H         1.3513653343   -1.8222664110    4.9568301282
 
100
TS-d1b1, Final energy is   -2157.05502849502     
N         2.7902044971   -0.7908281591   -1.1771971744
P         0.5819930665    1.1560774046   -0.5098446162
Pd        1.7586299849   -0.4118868163    0.7886995374
C         5.1854491026   -0.1706588896   -1.4498024937
C         4.1546495006   -0.9805318910   -1.0472145915
H         4.4223553179   -1.8798212563   -0.4798160611
C         4.9858160726    1.1641318090   -2.1261533436
H         4.9227059019    1.0738196962   -3.2280559250
H         5.8286983361    1.8412080097   -1.9008618070
H         4.0510295386    1.6442495645   -1.8015207367
C         6.6135282483   -0.6237507408   -1.2551576149
H         6.6677037870   -1.5760225941   -0.7016438889
H         7.2038651043    0.1331153048   -0.7024264076
H         7.1326539663   -0.7687770116   -2.2230983044
C         2.2531702882   -0.1868173124   -2.2970768134
C         2.7459690933   -0.4597212043   -3.6134184532
H         3.6210847861   -1.1041095480   -3.7054494431
C         2.1260829121    0.0644377969   -4.7449358937
H         2.5296518787   -0.1819927636   -5.7306434586
C         0.9904124993    0.8993719122   -4.6450147851
H         0.5125347736    1.3042748557   -5.5383149312
C         0.5002692006    1.2058949905   -3.3719021964
H        -0.3578808111    1.8731094424   -3.2587707109
C         1.1149095784    0.6783822264   -2.2226689739
C         0.7387916596   -2.1814560820    1.7107962384
H         0.5294886940   -1.9877286412    2.7663337270
H         0.8951014593   -3.2461439469    1.5127486370
H        -0.0857284026   -1.8293258542    1.0675619751
C         0.4990992636    3.0235583000   -0.3567541363
C         1.5546597477    3.6950735281    0.2835073282
H         2.3860518957    3.1288872623    0.6967902583
C         1.5181596172    5.0921285070    0.4111254778
H         2.3387137774    5.6021746370    0.9169545969
C         0.4256320533    5.8176202169   -0.0888332045
H         0.3933389413    6.9035691209    0.0207154763
C        -0.6338055244    5.1447993847   -0.7208700799
H        -1.4878620109    5.7054801310   -1.1068234672
C        -0.5969578002    3.7493137181   -0.8608857044
H        -1.4266676481    3.2244591119   -1.3364527968
C        -1.1888174717    0.5992806190   -0.2783343639
C        -1.9989768489    1.2199196480    0.6994330081
H        -1.7104935642    2.1791788098    1.1331957222
C        -3.2213659822    0.6283623191    1.0691186707
H        -3.8394734074    1.1146652481    1.8249937125
C        -3.6427024226   -0.5623607464    0.4605180456
H        -4.5917285043   -1.0191242583    0.7475058193
C        -2.8408554757   -1.1653645877   -0.5278049032
H        -3.1727126543   -2.0855417680   -1.0134917909
C        -1.6137244392   -0.5945654533   -0.8911121421
H        -0.9768598376   -1.0646772540   -1.6427420165
N        -0.7903329020    1.9555105521    4.1662096969
P         2.0945355156    1.2101362882    3.7502793424
Pd        0.1578223661    0.8500629531    2.5749162155
C        -2.1205551026    3.8735720093    3.3667733339
C        -1.9711831932    2.5788523963    3.7704463643
H        -2.8358396725    1.9067778121    3.6962874323
C        -0.9605157117    4.8350846369    3.2990683862
H        -0.8485337470    5.4096992821    4.2381586285
H        -1.0988166153    5.5546225419    2.4755836501
H        -0.0160329658    4.2953576701    3.1359208915
C        -3.4774866558    4.3927683031    2.9571918707
H        -4.2459568185    3.6033861905    3.0024830405
H        -3.4504547809    4.7972425753    1.9278936269
H        -3.8082568700    5.2238487514    3.6090747566
C         0.0274428732    2.5082925788    5.1249170972
C        -0.4570181474    3.3669559437    6.1629598268
H        -1.5054454478    3.6640029364    6.1337901461
C         0.3704821437    3.7802098206    7.2046372275
H        -0.0468977655    4.4194309501    7.9872407952
C         1.7250495975    3.3848618876    7.2775847113
H         2.3614071616    3.7119895465    8.1012088792
C         2.2376585888    2.5757572481    6.2573793858
H         3.2875842225    2.2717594151    6.2652658523
C         1.4181499087    2.1734157111    5.1899435485
C         2.8044962334   -2.1058951596    1.7509386030
H         3.0378125964   -2.8541423763    0.9884290513
H         2.7114397874   -2.5277478959    2.7533659133
H         3.5982693381   -1.3391131514    1.7977371347
C         3.4023842935    2.2681587750    2.9315757819
C         4.2032391557    1.7412887313    1.8970387478
H         4.1174568532    0.6995684329    1.5934350988
C         5.1017596063    2.5687949546    1.2096761979
H         5.7007787229    2.1434166035    0.4043100501
C         5.2011233279    3.9305193118    1.5409428595
H         5.8890990004    4.5784794395    0.9943391955
C         4.4076098298    4.4553816421    2.5736806249
H         4.4815058387    5.5121853324    2.8390419883
C         3.5100288995    3.6300125930    3.2702497800
H         2.8889330511    4.0409925734    4.0666539853
C         2.9627404389   -0.2807141727    4.4707044433
C         4.3550618854   -0.4565579990    4.4282248432
H         4.9900854314    0.3018594304    3.9691794853
C         4.9264625913   -1.6204015064    4.9683407238
H         6.0089952263   -1.7576487359    4.9291178932
C         4.1118894242   -2.5997957968    5.5580617260
H         4.5590055629   -3.5050955754    5.9732806565
C         2.7191739555   -2.4134436984    5.6123330079
H         2.0813927127   -3.1713878913    6.0715348529
C         2.1431758248   -1.2576929450    5.0672191756
H         1.0614826917   -1.1089557120    5.0944684734

100
TS-d1b3, Final energy is   -2157.07431327944     
N         2.8953582222    0.1424472029   -0.6297754477
P         0.0037525953    0.7627722329    0.2336274319
Pd        2.5560747454   -0.9666823946    1.0948043338
C         4.5704735478    1.3369067755   -2.0418818416
C         4.1734748815    0.5631601588   -0.9895536320
H         4.9228476617    0.3191385322   -0.2341044622
C         3.6554366437    1.8959660028   -3.1041675478
H         3.7352110315    1.3367941907   -4.0567215276
H         3.9289343490    2.9446872193   -3.3195261074
H         2.6035893386    1.8781444663   -2.7964207771
C         6.0251677175    1.7345624625   -2.1547602762
H         6.6315139423    1.3196068809   -1.3330213413
H         6.1416815166    2.8358437458   -2.1501200613
H         6.4634041495    1.3831192873   -3.1090964791
C         1.9659458178   -0.2976600374   -1.5821982110
C         2.3588129420   -0.9315702791   -2.7890879333
H         3.4267252096   -1.0266319812   -2.9857896327
C         1.4123728300   -1.4321694882   -3.6873824003
H         1.7477313303   -1.9308913962   -4.5997785511
C         0.0390678395   -1.3133399643   -3.4137481165
H        -0.7038213261   -1.7032090673   -4.1119959506
C        -0.3752853141   -0.6747265870   -2.2321572827
H        -1.4393699875   -0.5597198469   -2.0226287800
C         0.5639435571   -0.1617620429   -1.3273423118
C         1.0595379539   -2.0750706289    2.4080135750
H         0.4902492063   -1.9797956096    3.3487245141
H         1.9525585721   -2.6716246932    2.6716432679
H         0.4569444750   -2.5731057341    1.6383658926
C         0.6019689191    2.5070371937   -0.1633876284
C         1.0803274662    3.3229298266    0.8716846464
H         1.0776589318    2.9487764880    1.8930612977
C         1.5770752257    4.6027441984    0.5817455027
H         1.9680509214    5.2203250666    1.3917299157
C         1.5748333486    5.0787321721   -0.7390037460
H         1.9616518491    6.0752186560   -0.9630254190
C         1.0824924969    4.2673642616   -1.7743011491
H         1.0892111553    4.6257348604   -2.8057771292
C         0.6021175358    2.9797246864   -1.4885381655
H         0.2504333255    2.3338618576   -2.2949665167
C        -1.8701354772    0.8309224905    0.0481606736
C        -2.5293366838    1.8385921574   -0.6745882983
H        -1.9508021664    2.6168693655   -1.1721209349
C        -3.9331607382    1.8607550448   -0.7217240068
H        -4.4436900654    2.6535162053   -1.2727046761
C        -4.6774857646    0.8745641818   -0.0543575133
H        -5.7685960372    0.8972131368   -0.0882783111
C        -4.0175760112   -0.1346242193    0.6679485261
H        -4.5925508835   -0.8967268074    1.1978198100
C        -2.6159902148   -0.1527045649    0.7246273865
H        -2.0947355371   -0.9072314573    1.3189638464
N        -0.4222647112    1.7808246183    3.6271402390
P         2.2180795705    0.5881602553    4.2289468872
Pd        0.6297967135    0.2256776728    2.5410302449
C        -1.4370597455    3.8805175073    2.7688744156
C        -1.3731721913    2.5284287911    2.9372174603
H        -2.0964659419    1.9105379088    2.3989832840
C        -0.4404513431    4.8526342517    3.3454888349
H        -0.8322035416    5.3430793795    4.2562221303
H        -0.2202692812    5.6448890896    2.6103645142
H         0.5002491149    4.3600400846    3.6278691990
C        -2.5477698831    4.4778574926    1.9399052760
H        -3.2064241449    3.7019757909    1.5216583323
H        -2.1278801351    5.0671505274    1.1028572568
H        -3.1654281053    5.1775611489    2.5348948010
C         0.0035425283    2.1223320101    4.8990239377
C        -0.7671095893    2.9391348510    5.7842256583
H        -1.6898678901    3.3784903599    5.4081563317
C        -0.3815111210    3.1301737124    7.1103217412
H        -1.0114619372    3.7455101553    7.7577220042
C         0.7875564639    2.5381077692    7.6320640253
H         1.0788256947    2.6954548950    8.6716724431
C         1.5708568823    1.7457221927    6.7835882168
H         2.4782839250    1.2653063777    7.1568982876
C         1.1975656963    1.5535908768    5.4446132647
C         4.2970505133   -2.0396228049    0.8531431379
H         4.5372656549   -2.0996926245   -0.2187135578
H         4.1383536921   -3.0394202450    1.2889831683
H         5.0701733303   -1.4790514469    1.4059152542
C         3.5415900649    1.7882963050    3.6311475275
C         3.7275106860    2.0260196721    2.2602658298
H         3.1028213624    1.5221015509    1.5272748489
C         4.7122095487    2.9315844050    1.8317626140
H         4.8405775608    3.1026006322    0.7616311036
C         5.5100296915    3.5994819460    2.7731490343
H         6.2779455187    4.3019725384    2.4416787594
C         5.3159216923    3.3698172432    4.1470593922
H         5.9281888036    3.8947010578    4.8835088182
C         4.3310530889    2.4686189016    4.5781083416
H         4.1714030040    2.3015703860    5.6443707086
C         3.1320076794   -0.7185710428    5.1948696231
C         4.4993547018   -0.9670071596    4.9772841836
H         5.0640654698   -0.3414289050    4.2848457065
C         5.1354901430   -2.0120138863    5.6652071552
H         6.1984550795   -2.1985874737    5.4991175362
C         4.4112076000   -2.8083137761    6.5674107329
H         4.9092297286   -3.6191834495    7.1026784802
C         3.0447599295   -2.5601499857    6.7811485825
H         2.4787063621   -3.1745658883    7.4842384565
C         2.4025925717   -1.5198617232    6.0941750466
H         1.3434047703   -1.3164667732    6.2628954047
 
100
TS-d1b4, Final energy is   -2157.07533552309     
N         2.8388845012   -0.3745430588   -0.6800815133
P         0.0372981501    0.8021901511    0.0403121691
Pd        2.4101853094   -1.4994890721    1.0391956090
C         4.5116521491    1.2488196641   -1.5688801639
C         4.1001211391    0.1813257841   -0.8138977168
H         4.8541205954   -0.3058344490   -0.1852435542
C         3.5953308585    2.1187541323   -2.3887251199
H         3.5792176103    1.8167046746   -3.4542766398
H         3.9351756327    3.1686149485   -2.3489723153
H         2.5611561034    2.0789654782   -2.0293296532
C         5.9841853597    1.5786804908   -1.6371836682
H         6.5783265519    0.9591827165   -0.9453392983
H         6.1671610904    2.6437156106   -1.3971403687
H         6.3835365739    1.4224947922   -2.6583289480
C         1.9227047858   -0.3680813689   -1.7306172739
C         2.3310317692   -0.7355865397   -3.0440231171
H         3.3922335876   -0.9229832896   -3.2108642870
C         1.4044160645   -0.8918979648   -4.0746045795
H         1.7536783841   -1.1996022710   -5.0633826243
C         0.0298945411   -0.6833112699   -3.8473752163
H        -0.6968702897   -0.8192332833   -4.6500987340
C        -0.3896652986   -0.2709904663   -2.5758549322
H        -1.4448222414   -0.0617446077   -2.3903260580
C         0.5397589723   -0.0844327109   -1.5366870593
C         1.3592927569   -2.8593894124    2.4087843559
H         1.1135952161   -2.3845909862    3.3623310021
H         1.4071338408   -3.9500140888    2.4994650038
H         0.5731102739   -2.6299024452    1.6586230927
C         0.4928825270    2.5793327196   -0.3997217198
C         1.2357246897    3.3319616735    0.5229261767
H         1.4945773111    2.8967688591    1.4869420059
C         1.6612061755    4.6269927463    0.1900256822
H         2.2540594769    5.1946617948    0.9092112824
C         1.3342559272    5.1763978812   -1.0600240795
H         1.6670441508    6.1836473137   -1.3199966533
C         0.5919310753    4.4227292694   -1.9848532416
H         0.3527541540    4.8374378332   -2.9663063476
C         0.1806489692    3.1206477199   -1.6597878776
H        -0.3413247083    2.5096967591   -2.3981838458
C        -1.8409202791    0.7024072638    0.0426223200
C        -2.6829479925    1.6670247022   -0.5365433844
H        -2.2570173963    2.5225658274   -1.0604341569
C        -4.0769612995    1.5487253727   -0.4072017899
H        -4.7262445022    2.3082313579   -0.8480349400
C        -4.6320170794    0.4664993365    0.2941731126
H        -5.7152468804    0.3812451843    0.4010195706
C        -3.7903006190   -0.5023327182    0.8665345647
H        -4.2158807572   -1.3421702470    1.4195749538
C        -2.3988991168   -0.3828289848    0.7448169096
H        -1.7368751439   -1.1099058661    1.2214649343
N        -0.3443819132    1.6748921064    3.4531924566
P         2.3295984346    0.5582538018    4.0835976666
Pd        0.9148300254    0.3500495181    2.2249741716
C        -0.9891116534    3.9229697845    2.6357038365
C        -1.1271467931    2.5679152335    2.7329392564
H        -1.8802402778    2.0838577585    2.1090875917
C         0.0952573075    4.7054135484    3.3300993589
H        -0.2572364713    5.1307702364    4.2886758628
H         0.4241247005    5.5438184291    2.6931759701
H         0.9652768207    4.0751077599    3.5646491272
C        -1.9404382721    4.7080000273    1.7674555652
H        -2.6784652297    4.0525881741    1.2789952230
H        -1.3802072140    5.2515317955    0.9837998550
H        -2.4881812199    5.4717197212    2.3521688557
C         0.0445760347    1.9561421754    4.7506436982
C        -0.7613934626    2.7373527541    5.6379084219
H        -1.6683252797    3.1936335709    5.2419999568
C        -0.4255085822    2.8793713780    6.9826891677
H        -1.0827522341    3.4658446198    7.6298893314
C         0.7310013993    2.2765849893    7.5243266135
H         0.9811783259    2.3943103720    8.5797736485
C         1.5550352120    1.5316278215    6.6733248290
H         2.4656392085    1.0606040095    7.0515746405
C         1.2264557387    1.3837578007    5.3153991607
C         3.3519332082   -2.8595593039    2.4701538039
H         3.6227157618   -3.7580977396    1.8998602773
H         3.2556413839   -3.0852887913    3.5346783496
H         4.1334518360   -2.0789144910    2.3877284055
C         3.5328395292    1.8881993349    3.5148714175
C         3.9471778959    1.8711754884    2.1704864192
H         3.5929903675    1.0816688984    1.5066183453
C         4.7647889402    2.8982660330    1.6761610323
H         5.0541052005    2.8812589072    0.6253230095
C         5.1668529298    3.9423256454    2.5249554566
H         5.7941201121    4.7499066812    2.1406075847
C         4.7532416133    3.9569532327    3.8690021315
H         5.0591894492    4.7725887137    4.5277962718
C         3.9334775233    2.9316822564    4.3677598429
H         3.5842574696    2.9549047098    5.4013668471
C         3.3364674150   -0.7103981820    5.0072395719
C         4.7252976276   -0.8135617603    4.8169600753
H         5.2424818515   -0.0858519543    4.1891353664
C         5.4366578805   -1.8601653574    5.4239736888
H         6.5151596027   -1.9397890220    5.2728232974
C         4.7653559939   -2.8034618478    6.2189616995
H         5.3208798721   -3.6195188410    6.6851890648
C         3.3771137178   -2.6950040867    6.4138818155
H         2.8513601305   -3.4231443712    7.0349609139
C         2.6620307549   -1.6515534982    5.8089882721
H         1.5835336584   -1.5632969972    5.9547719062

100
d1a, Final energy is   -2157.09977508925     
N         2.2705292984   -0.9018818152   -2.4577811261
P        -0.5370044380   -0.0041616311   -2.6005524751
Pd        0.4561842401   -1.8569459493   -1.6988685545
C         3.9879031549   -2.3754673698   -1.5351188646
C         3.4883177642   -1.1438668097   -1.8365541157
H         4.0697023541   -0.2611458217   -1.5251591955
C         3.3759350374   -3.6665815837   -2.0182136752
H         3.0624499880   -4.3079185854   -1.1768482114
H         4.1218874051   -4.2430066856   -2.5980923538
H         2.5006200244   -3.4821115400   -2.6623898126
C         5.2351943557   -2.5026404270   -0.6947483530
H         5.6732639346   -1.5166057687   -0.4659495193
H         6.0022777867   -3.1162484247   -1.2040199376
H         5.0157364625   -3.0082955859    0.2652722086
C         2.1465781769    0.1832463820   -3.2903370568
C         3.2541882631    0.8341436057   -3.9211259173
H         4.2604962310    0.4647005644   -3.7207265646
C         3.0577721067    1.8747472063   -4.8308735152
H         3.9300517358    2.3318976674   -5.3049837679
C         1.7650819330    2.3255332272   -5.1713120157
H         1.6248197134    3.1258005439   -5.8992688573
C         0.6609528898    1.7272615828   -4.5490730343
H        -0.3528571210    2.0569256723   -4.7883914492
C         0.8477108509    0.7048449076   -3.6069761514
C        -1.3434925043   -2.8395846131   -1.3643985759
H        -1.1331159898   -3.7395496559   -0.7565130344
H        -1.7112287028   -3.1434563312   -2.3602625567
H        -2.1052297476   -2.2299824050   -0.8600599273
C        -1.0608270790    1.2692512708   -1.3313191796
C        -1.2665382483    0.8820418406   -0.0002271461
H        -1.0898956550   -0.1483736350    0.3031593357
C        -1.6701508245    1.8322370943    0.9503241246
H        -1.8142056415    1.5237440945    1.9862462536
C        -1.8708417358    3.1659178004    0.5669277465
H        -2.1779379085    3.9066687336    1.3081832032
C        -1.6667710491    3.5516473325   -0.7693030543
H        -1.8181905306    4.5902337196   -1.0709217082
C        -1.2638939727    2.6057751985   -1.7219927858
H        -1.0913099866    2.9123978920   -2.7544303844
C        -2.0281507585   -0.2363669906   -3.6901548740
C        -3.3162739540   -0.1720285862   -3.1274811317
H        -3.4379928311    0.0874588681   -2.0747727989
C        -4.4357687750   -0.4443637473   -3.9274296291
H        -5.4359638378   -0.3933624867   -3.4923272114
C        -4.2706346250   -0.7787166913   -5.2820007373
H        -5.1440746009   -0.9885387658   -5.9025578473
C        -2.9816122942   -0.8473700202   -5.8377763744
H        -2.8507271652   -1.1079571047   -6.8899166159
C        -1.8568960682   -0.5822144683   -5.0428159142
H        -0.8512298129   -0.6339185323   -5.4641052761
N        -1.8278812938   -1.3536624701    2.5038477066
P         1.0422103847   -0.9030828653    2.8125699867
Pd       -0.1639644735   -2.3096378170    1.4699846879
C        -3.7186794134   -2.2161998668    1.2213370444
C        -3.0487522852   -1.2139836991    1.8566237208
H        -3.4770588835   -0.2009864292    1.8148853646
C        -3.3200603647   -3.6691026353    1.2957505239
H        -3.0735831552   -4.0726332954    0.2987437986
H        -4.1633474036   -4.2715216156    1.6839679431
H        -2.4513432239   -3.8170699605    1.9578042028
C        -4.9516070428   -1.9068480500    0.4081055013
H        -5.2274663180   -0.8415522399    0.4777429783
H        -5.8145102500   -2.5145941329    0.7402925279
H        -4.7921291138   -2.1497464759   -0.6602908403
C        -1.5734975836   -0.6053333851    3.6266950786
C        -2.5901494680   -0.0241831894    4.4484986885
H        -3.6340149462   -0.1583302672    4.1624421574
C        -2.2662564122    0.6344911544    5.6359189773
H        -3.0740526008    1.0434601728    6.2483225574
C        -0.9305358790    0.7607503024    6.0740447529
H        -0.6956161434    1.2645606031    7.0126369504
C         0.0921540142    0.2340811702    5.2722709346
H         1.1395233922    0.3359853555    5.5665409064
C        -0.2203602314   -0.4075751503    4.0647109849
C         1.4860728019   -3.3912967024    0.8083652216
H         1.1541110112   -4.0436997216   -0.0211334025
H         1.8106418465   -4.0120932776    1.6617033966
H         2.3268161534   -2.7699419821    0.4694896247
C         1.5163267342    0.6514724830    1.8864060349
C         1.9235323426    0.5487886342    0.5489937784
H         1.9380982195   -0.4231291977    0.0617139208
C         2.2556822505    1.7068315006   -0.1686295120
H         2.5415620988    1.6281873934   -1.2168029770
C         2.1737289135    2.9619745499    0.4522464767
H         2.4099177080    3.8645605457   -0.1147237882
C         1.7675945058    3.0604462628    1.7937531237
H         1.6922039520    4.0379697927    2.2746576158
C         1.4366465890    1.9050610805    2.5162623377
H         1.0932227561    1.9792615380    3.5485491775
C         2.5925448871   -1.5089273464    3.6413469856
C         3.8263470347   -1.3608336929    2.9805864530
H         3.8753504924   -0.8273171172    2.0301848804
C         4.9870980435   -1.9028067627    3.5511742753
H         5.9443976944   -1.7884369315    3.0388897160
C         4.9176154045   -2.5859345877    4.7768450703
H         5.8232422033   -3.0054000312    5.2194942986
C         3.6830113417   -2.7335355591    5.4314440042
H         3.6274547116   -3.2631006375    6.3846124204
C         2.5153478138   -2.2031743103    4.8625050764
H         1.5515753359   -2.3180273094    5.3616380711
 
100
d1a1, Final energy is   -2157.10869334182     
N         2.2501097942   -0.2607810664   -2.7195488389
P        -0.5254130438    0.3707775925   -1.7924290740
Pd        1.1412682955   -1.0942249563   -1.1309725898
C         4.3774419278   -1.2570430019   -2.1332159753
C         3.5954362355   -0.1712277884   -2.4326967945
H         4.0512417254    0.8298501556   -2.4171224085
C         3.8943133046   -2.6805390962   -2.2216891791
H         3.8580293453   -3.1613246874   -1.2282959325
H         4.5939754692   -3.2773404199   -2.8356047829
H         2.8878098908   -2.7392194236   -2.6620899031
C         5.8138952863   -1.0662055080   -1.7284378651
H         6.1100438460   -0.0059827076   -1.7460681275
H         6.4873533176   -1.6340517255   -2.3971670866
H         5.9906586640   -1.4553582951   -0.7076824909
C         1.6511956641    0.6988218878   -3.5184604937
C         2.3458240904    1.3637905885   -4.5698560683
H         3.4063802427    1.1535399774   -4.7145061994
C         1.6658539733    2.2137055996   -5.4462822246
H         2.2212341326    2.6939888219   -6.2554030995
C         0.2816009406    2.4438694339   -5.3168493080
H        -0.2406151083    3.1020761031   -6.0129191709
C        -0.4125664916    1.8290550648   -4.2646604281
H        -1.4768722732    2.0224059811   -4.1125387419
C         0.2654675207    0.9932669896   -3.3677294294
C        -1.1261505640   -3.4839016712   -0.7116958638
H        -1.1892924209   -4.5244980846   -0.3521430260
H        -0.5559722223   -3.4538425056   -1.6523544692
H        -2.1256212624   -3.0499072786   -0.8421865846
C        -0.7291802978    1.9084776616   -0.7475971840
C        -1.5327088583    1.8520088833    0.4042956777
H        -2.0634942421    0.9363216145    0.6417228674
C        -1.6298904538    2.9636863181    1.2525724537
H        -2.2278370495    2.8885543490    2.1604329172
C        -0.9242757142    4.1390502797    0.9459380237
H        -0.9886681172    5.0041241962    1.6091145527
C        -0.1342278223    4.2004617835   -0.2145823759
H         0.4063198166    5.1167152964   -0.4619659186
C        -0.0297264189    3.0876397879   -1.0623772898
H         0.5902012395    3.1322990520   -1.9575979654
C        -2.2428382014   -0.2024992983   -2.2502993660
C        -3.4040876846    0.5230595152   -1.9303418156
H        -3.3312158651    1.4582695876   -1.3762875270
C        -4.6587430234    0.0421749218   -2.3372852491
H        -5.5592171071    0.6072691723   -2.0880452941
C        -4.7551331602   -1.1559740516   -3.0622492741
H        -5.7330974383   -1.5301380375   -3.3708101248
C        -3.5924084557   -1.8769471876   -3.3824699119
H        -3.6619560158   -2.8141080773   -3.9377307315
C        -2.3379475567   -1.4045008692   -2.9753475673
H        -1.4346602020   -1.9716639783   -3.2010729255
N        -1.8924938321   -1.3940995047    1.6963615859
P         1.0102761807   -0.9998322986    2.3671458947
Pd       -0.1493754550   -2.3963775012    0.7697611103
C        -3.8650791575   -2.6677762428    0.9729645720
C        -3.1725685563   -1.5129223279    1.1523163478
H        -3.6597027946   -0.5781290911    0.8306273150
C        -3.3866831358   -4.0046552837    1.4761060292
H        -3.3079493534   -4.7335940726    0.6509701932
H        -4.1084183459   -4.4185463272    2.2058658774
H        -2.4008900667   -3.9194937446    1.9537150696
C        -5.1965406315   -2.6500018931    0.2634495365
H        -5.4957354970   -1.6260406172   -0.0088523506
H        -5.9906702681   -3.0996808574    0.8890600873
H        -5.1549282859   -3.2425912757   -0.6698383452
C        -1.7169177064   -0.4312141997    2.6683058921
C        -2.8107947936    0.2432481180    3.3047069943
H        -3.8281799329   -0.0472453645    3.0431875238
C        -2.6018949409    1.2250675374    4.2758699690
H        -3.4695139876    1.7063924108    4.7353222142
C        -1.3038623719    1.5883946658    4.6840265587
H        -1.1473411372    2.3524704271    5.4471243518
C        -0.2140406734    0.9193655167    4.1067646149
H         0.8032454861    1.1642620106    4.4210329037
C        -0.4064488597   -0.0571276211    3.1224391692
C         1.5291943039   -3.5513078625    0.2748427935
H         1.5158435765   -3.9318136422   -0.7565949312
H         1.4747694340   -4.4051780119    0.9725965830
H         2.4697305992   -3.0087569681    0.4684276929
C         2.2245936561    0.2610742849    1.6970433499
C         3.5378817855   -0.1602549762    1.4028598590
H         3.8390979168   -1.1890570612    1.6096081635
C         4.4619889565    0.7438209950    0.8640472780
H         5.4767788685    0.4102504018    0.6450188222
C         4.0808728208    2.0698907782    0.6004907229
H         4.8018136906    2.7737057093    0.1787520078
C         2.7718194668    2.4862380640    0.8856309790
H         2.4611323096    3.5122889292    0.6855419982
C         1.8451962004    1.5897645355    1.4401615990
H         0.8358698327    1.9218552744    1.6745693037
C         1.9600776373   -1.7949238814    3.7800043446
C         2.8949095499   -1.0821463199    4.5537879120
H         3.0983658273   -0.0336106881    4.3305313171
C         3.5817523082   -1.7287925808    5.5923790199
H         4.3091785655   -1.1741516528    6.1893823999
C         3.3391945624   -3.0867017351    5.8597952207
H         3.8798265403   -3.5887471270    6.6649172248
C         2.4085988503   -3.7992655360    5.0863371587
H         2.2241758912   -4.8570076697    5.2852354622
C         1.7221945115   -3.1562072856    4.0441582842
H         1.0108148030   -3.7058043358    3.4236044039

100
d1a2, Final energy is   -2157.14238826928     
N         2.0900604727   -4.2020501960   -1.3347715016
P        -1.1922391405   -4.2140757680   -1.3937138097
Pd        1.1065330783   -4.9584165016    0.2724743267
C         4.3156230535   -4.3405113972   -0.3291167306
C         3.3259044897   -3.6609820385   -0.9796036988
H         3.4915259356   -2.6072489278   -1.2288760158
C         4.2069474762   -5.7940556245    0.0599972334
H         3.9378718179   -5.9067046119    1.1280674044
H         5.1735602127   -6.3098494451   -0.0821260922
H         3.4338418005   -6.3106331048   -0.5326826487
C         5.5637663702   -3.6173178674    0.1097724357
H         5.5850726346   -2.5814809654   -0.2606198632
H         6.4712257776   -4.1429190600   -0.2406915113
H         5.6313606554   -3.5793435102    1.2152234972
C         1.4765843082   -3.7235295552   -2.4876091297
C         2.3065832117   -3.2400047800   -3.5466781427
H         3.3848226954   -3.2268466371   -3.3901453587
C         1.7903978658   -2.8469849756   -4.7813744484
H         2.4755621699   -2.4907300890   -5.5546799055
C         0.4129760658   -2.9301827455   -5.0325156695
H        -0.0060706874   -2.6399831410   -5.9972539148
C        -0.4266090570   -3.3908034781   -4.0091974782
H        -1.4982815486   -3.4362600180   -4.1961327081
C         0.0642382319   -3.7606067138   -2.7422071494
C        -2.8350222521   -3.7806786380   -2.2041526581
C        -3.6979385179   -4.7548354024   -2.7326323220
H        -3.4329668133   -5.8110927397   -2.6616811635
C        -4.8902805752   -4.3658720553   -3.3666783154
H        -5.5577490365   -5.1259451332   -3.7786339646
C        -5.2146500473   -3.0046051085   -3.4813115031
H        -6.1380127860   -2.7027285277   -3.9800312250
C        -4.3539516768   -2.0307721702   -2.9457733289
H        -4.6089504400   -0.9717368625   -3.0213818382
C        -3.1748166133   -2.4170097469   -2.2954163927
H        -2.5087063424   -1.6672209843   -1.8646595026
C        -1.1858685224   -6.0942767482   -1.3061267970
C        -0.7336673792   -6.8699656833   -2.3877847484
H        -0.4142681541   -6.3742983716   -3.3062602425
C        -0.6618734044   -8.2669327721   -2.2647627029
H        -0.3006987440   -8.8661846577   -3.1033818110
C        -1.0508191046   -8.8919842844   -1.0680977431
H        -0.9928511704   -9.9782806451   -0.9747101795
C        -1.5114997295   -8.1166664449    0.0108407120
H        -1.8115082140   -8.5974537809    0.9444571695
C        -1.5761678840   -6.7201002306   -0.1038449562
H        -1.9032945475   -6.1060996145    0.7362468492
N        -2.0634654537   -1.7126620006    1.4968446200
P         0.9003529661   -1.7978298602    1.8590165150
Pd       -0.6161755485   -3.0549170079    0.6221795518
C        -4.1868120531   -2.7011217994    0.7987560528
C        -3.3360636402   -1.6442592604    0.9510492671
H        -3.6789466472   -0.6579380296    0.6000809896
C        -3.8565017110   -4.1024176632    1.2334733297
H        -3.7605350222   -4.7640521629    0.3525499230
H        -4.6736216311   -4.5180884980    1.8524225875
H        -2.9162570575   -4.1392163713    1.8014424249
C        -5.5340955922   -2.5092572928    0.1540865658
H        -5.7135441538   -1.4555272140   -0.1125952084
H        -6.3419225509   -2.8408754207    0.8338564079
H        -5.6214236266   -3.1107327559   -0.7671316550
C        -1.6018448675   -0.6211570427    2.2131878152
C        -2.4717495309    0.3894577542    2.7360723467
H        -3.5445535081    0.3031548008    2.5665539907
C        -1.9793539764    1.4502751679    3.4983125774
H        -2.6832133146    2.1958402692    3.8769858106
C        -0.6074231683    1.5733999107    3.7931889760
H        -0.2324419408    2.4132497017    4.3800140091
C         0.2667891809    0.5903273744    3.3109678311
H         1.3380390276    0.6554442643    3.5163337190
C        -0.2142627955   -0.4818414501    2.5457317664
C         2.0685448075   -0.9789003979    0.6401744537
C         1.5710271849   -0.7197239692   -0.6510508028
H         0.5474916380   -1.0089356351   -0.8993758007
C         2.4027117762   -0.1431052508   -1.6190484907
H         2.0203127543    0.0249838554   -2.6268953286
C         3.7338930521    0.1814743695   -1.3000731713
H         4.3867824316    0.6188942177   -2.0581416244
C         4.2252779506   -0.0691816712   -0.0095522605
H         5.2588698678    0.1780507041    0.2421152857
C         3.3946858292   -0.6506731793    0.9634223493
H         3.7857591862   -0.8671956545    1.9584145212
C         1.9760795010   -2.4789466795    3.2206210247
C         2.9837341179   -3.3940827334    2.8555444095
H         3.1581560241   -3.6092800857    1.7998385178
C         3.7448063732   -4.0253374161    3.8478415566
H         4.5272107188   -4.7314085253    3.5612993233
C         3.4964279949   -3.7564429573    5.2056765637
H         4.0857671842   -4.2538645413    5.9787162411
C         2.4874511466   -2.8491581931    5.5660131409
H         2.2897009655   -2.6391609123    6.6192228215
C         1.7240177610   -2.2078145133    4.5753326291
H         0.9361523642   -1.5052398586    4.8505128413
C         0.0099545697   -5.5544173379    3.4557566514
H        -0.1312441112   -4.7297032671    2.7347795579
H        -0.9851040188   -5.9694139519    3.6869991383
H         0.4262876937   -5.1127665145    4.3742237549
C         0.9472454093   -6.6378365875    2.8914994684
H         0.5353594699   -7.0866792885    1.9689941764
H         1.9382158139   -6.2118243621    2.6587552491
H         1.1017552239   -7.4583033230    3.6122411326

92
d1a3, Final energy is   -2077.34380623971     
N         1.9643849702   -1.1718623390   -2.4977877713
P        -0.7185758753    0.0796016818   -1.5380460973
Pd        1.6643479852   -2.1969539629   -0.6972862847
C         3.2651699838   -3.2003269109   -2.8187384149
C         3.1734712180   -1.8610108750   -2.4911437608
H         4.0822407250   -1.3363058628   -2.1607051869
C         2.1096135160   -3.9834346810   -3.3911679730
H         1.8105590927   -4.7998591796   -2.7077908035
H         2.4107298114   -4.4603726148   -4.3425860890
H         1.2377325811   -3.3391119718   -3.5630462606
C         4.5594020424   -3.9396932910   -2.6063069953
H         5.3521643368   -3.2796962104   -2.2198048694
H         4.9101784717   -4.4015941093   -3.5477054847
H         4.4202735244   -4.7665809068   -1.8853330652
C         1.9593591585    0.2164265726   -2.6033071349
C         3.0537260379    0.9256633944   -3.1712141306
H         3.9323046149    0.3698525619   -3.4994514881
C         3.0013631295    2.3108689163   -3.3684924057
H         3.8617427553    2.8196924283   -3.8097435653
C         1.8581801510    3.0351858343   -3.0063261298
H         1.8104421996    4.1159289850   -3.1484502094
C         0.7547748177    2.3456843101   -2.4732964544
H        -0.1421718778    2.9012271106   -2.2011306486
C         0.7875569766    0.9623149959   -2.2667288605
C        -1.8311301327    1.5003276807   -0.9975138306
C        -1.4278200285    2.1944793169    0.1608680868
H        -0.4908738289    1.9307010268    0.6526245874
C        -2.2454890922    3.1955392831    0.6980253690
H        -1.9293660430    3.7199275839    1.6019178758
C        -3.4770585331    3.5007644648    0.0908379866
H        -4.1246892853    4.2673578673    0.5217886481
C        -3.8702143807    2.8193079409   -1.0711588788
H        -4.8210745827    3.0583018278   -1.5524546110
C        -3.0432387593    1.8252208365   -1.6233648107
H        -3.3509914690    1.2971087372   -2.5260813589
C        -1.5677723397   -0.7287433438   -2.9982116619
C        -2.8523063582   -1.2634722873   -2.7903360050
H        -3.3270324371   -1.1258002933   -1.8207917715
C        -3.4980315077   -1.9632604296   -3.8186342080
H        -4.4981659682   -2.3699772809   -3.6528973746
C        -2.8536402483   -2.1452691461   -5.0549164344
H        -3.3508353890   -2.6977941200   -5.8548634463
C        -1.5672127241   -1.6189576596   -5.2570971435
H        -1.0629667560   -1.7610677892   -6.2154780158
C        -0.9211461099   -0.9068779918   -4.2329277651
H         0.0809676123   -0.5079699352   -4.3823590062
N        -1.8693956783   -0.5238273036    1.9095525632
P         1.1076638534   -0.6124072852    2.3959233262
Pd       -0.2645421560   -1.0370716779    0.5310532382
C        -3.8756628705   -1.1663971371    0.6993104611
C        -3.1251434101   -0.2568504253    1.3845886672
H        -3.5279467060    0.7578541600    1.5168455582
C        -3.4691482414   -2.6104104469    0.5266770754
H        -3.3539314653   -2.8802772588   -0.5382828212
H        -4.2546584440   -3.2750145384    0.9349160179
H        -2.5204976058   -2.8233183672    1.0406471972
C        -5.2187364093   -0.7649781128    0.1388053324
H        -5.4201783450    0.3049634846    0.3021748579
H        -6.0312674734   -1.3555452720    0.6033894801
H        -5.2851252939   -0.9586780491   -0.9490301759
C        -1.5335552812   -0.0183460750    3.1441942733
C        -2.4992204234    0.5137630136    4.0594334716
H        -3.5436187761    0.5634989504    3.7515381374
C        -2.1425515546    0.8967955040    5.3528124158
H        -2.9169680146    1.2824789268    6.0211180274
C        -0.8168042459    0.7768874288    5.8164877890
H        -0.5496626471    1.0690868987    6.8332466209
C         0.1544991009    0.2747827312    4.9397940955
H         1.1940141043    0.1781515302    5.2622035425
C        -0.1834664917   -0.0958430462    3.6294494400
C         1.9109269805    1.0070797709    1.8444400415
C         2.7080735348    1.0091762262    0.6839678381
H         2.8771097216    0.0722944321    0.1489301613
C         3.2403191591    2.2099837794    0.1957374533
H         3.8207592843    2.2019653811   -0.7264049254
C         2.9668120449    3.4192363407    0.8548079357
H         3.3614638596    4.3580917443    0.4604748508
C         2.1714355829    3.4202696530    2.0116800342
H         1.9525894375    4.3585673812    2.5265842875
C         1.6431373759    2.2174786177    2.5095891719
H         1.0143913051    2.2222005449    3.4001551029
C         2.4283745462   -1.5333688985    3.3602099324
C         3.7957690905   -1.2827973237    3.1450294510
H         4.1032180069   -0.4835245075    2.4690632785
C         4.7608031167   -2.0577358602    3.8072895093
H         5.8213663105   -1.8558342632    3.6417198964
C         4.3656809894   -3.0809488192    4.6844439932
H         5.1184830198   -3.6828439185    5.1976983865
C         2.9990969798   -3.3277937729    4.9008985179
H         2.6865853154   -4.1185417076    5.5861773988
C         2.0303253662   -2.5603010806    4.2380670706
H         0.9673014622   -2.7464415173    4.4052058749
 
100
d1a4, Final energy is   -2157.10343309069     
N         1.2699235233   -1.1978238774   -3.4219515080
P        -0.5262401768    0.0962826194   -1.3584389438
Pd        0.8224666654   -2.9660519054   -1.8083703496
C         1.6253242641   -3.5613293752   -3.7049212510
C         2.1235849879   -2.2186980288   -3.4300944920
H         3.1849181799   -2.0855134451   -3.1571282123
C         0.4616465230   -3.7484985988   -4.6661660748
H        -0.0816587143   -4.6763557272   -4.4308930449
H         0.8546924765   -3.8394951373   -5.6986000383
H        -0.2346011146   -2.9026137215   -4.6238837201
C         2.6479473222   -4.6800594336   -3.7140254538
H         3.4563790623   -4.4932851234   -2.9911794588
H         3.0885193423   -4.7782925031   -4.7250434871
H         2.1740474075   -5.6407424762   -3.4647274257
C         1.6795781398    0.1030694563   -3.1514356533
C         2.8359593451    0.6722123116   -3.7375682804
H         3.4449181811    0.0509064312   -4.3974222961
C         3.1694644621    2.0140852951   -3.5125335098
H         4.0640893784    2.4318018985   -3.9794926064
C         2.3532469752    2.8193915305   -2.7024453109
H         2.5967210275    3.8710584100   -2.5402167567
C         1.2028086904    2.2675278176   -2.1108217815
H         0.5680785882    2.8835813462   -1.4729521973
C         0.8619229996    0.9258321043   -2.3237337486
C         0.9039354628   -4.8337933670   -0.9374589952
H         0.7466063606   -4.6832597316    0.1452228910
H         1.8827495562   -5.3019143801   -1.1184671690
H         0.1015327130   -5.4670287666   -1.3539353660
C        -1.6084181131    1.5178763080   -0.7466212109
C        -1.1620277630    2.2653585731    0.3588445936
H        -0.1961278382    2.0445491622    0.8090191701
C        -1.9778684465    3.2531068485    0.9255734185
H        -1.6306280126    3.7905073691    1.8087762055
C        -3.2503227428    3.5029856173    0.3874046293
H        -3.8967952057    4.2583419888    0.8391861909
C        -3.6961888305    2.7649599696   -0.7191639950
H        -4.6872117129    2.9493548881   -1.1394117555
C        -2.8812933425    1.7701118221   -1.2860024799
H        -3.2470627921    1.1916851115   -2.1338963757
C        -1.5646599516   -0.7054177759   -2.7103260834
C        -2.1301427772   -1.9682408946   -2.4832346936
H        -1.9919479767   -2.4446093819   -1.5165298738
C        -2.8753351414   -2.5963090091   -3.4939221532
H        -3.3064467189   -3.5826286836   -3.3119169699
C        -3.0570746645   -1.9592616147   -4.7304910986
H        -3.6336879931   -2.4476731160   -5.5186933019
C        -2.4932161590   -0.6905800832   -4.9549743040
H        -2.6276586808   -0.1939806696   -5.9182301681
C        -1.7472146914   -0.0627717587   -3.9464057401
H        -1.2873073733    0.9105898427   -4.1237803711
N        -1.5312236246   -0.5771461696    1.7795814459
P         1.1596599412    0.0202512188    2.7918082191
Pd        0.3888327008   -0.7859172712    0.7217699221
C        -2.9100296989   -2.3259525317    0.7823825971
C        -2.6996403404   -1.0448765676    1.1880752742
H        -3.5063722412   -0.3147793216    1.0261346814
C        -1.9057522262   -3.4346291080    0.9887189392
H        -1.5478893560   -3.8560700788    0.0304734174
H        -2.3675613082   -4.2770580202    1.5388041299
H        -1.0281391615   -3.0857760168    1.5536126880
C        -4.2136153128   -2.7187819708    0.1310050484
H        -4.8970975534   -1.8590495645    0.0393803778
H        -4.7233038766   -3.5070703143    0.7177139622
H        -4.0620179312   -3.1347627131   -0.8826819766
C        -1.6092151361    0.3543141938    2.7801381793
C        -2.8251812143    0.8794201319    3.3278618236
H        -3.7802747824    0.5044129693    2.9629670712
C        -2.8088854315    1.8644676836    4.3156113072
H        -3.7627645904    2.2511350070    4.6845634947
C        -1.6032474071    2.3651323354    4.8495690538
H        -1.6062832458    3.1406022344    5.6171120539
C        -0.3965850654    1.8242160538    4.3805281906
H         0.5593545990    2.1682241086    4.7827561708
C        -0.4024619357    0.8459348921    3.3795863279
C         2.3739337087   -1.0485939294    0.0574064335
H         2.5872840263   -2.1252078769    0.1800989359
H         3.0741020960   -0.4665700898    0.6719168848
H         2.4888175098   -0.7521422556   -0.9908031756
C         2.4360935247    1.3812844837    2.6055370514
C         2.5747685791    2.0053292393    1.3518830539
H         2.0082076796    1.6288112604    0.4990401432
C         3.4657686191    3.0764990790    1.1981453415
H         3.5734891796    3.5463954638    0.2185766818
C         4.2249885616    3.5234880866    2.2930884453
H         4.9230756455    4.3545166759    2.1720080965
C         4.0958904700    2.8925271535    3.5409520262
H         4.6905314647    3.2325483627    4.3915291591
C         3.2014887790    1.8215127919    3.7006042565
H         3.1084209405    1.3205509853    4.6654889685
C         1.7805584167   -1.0388732161    4.2068133025
C         3.0817891416   -1.5753200356    4.1502056260
H         3.7422786265   -1.3213838616    3.3183019695
C         3.5287339978   -2.4291290767    5.1685279328
H         4.5397833783   -2.8395999901    5.1262845285
C         2.6772586964   -2.7561700847    6.2384565906
H         3.0256260501   -3.4239578144    7.0291729193
C         1.3785126067   -2.2252093547    6.2883164562
H         0.7147297739   -2.4765862304    7.1182861794
C         0.9256204852   -1.3663030217    5.2740838050
H        -0.0809500593   -0.9456268606    5.3080651956
 
100
d1a5, Final energy is   -2157.10621142249     
N         1.6099312417   -1.0606448535   -2.7103195129
P        -0.8011110439    0.0951229502   -1.3911254513
Pd        1.4383267194   -2.3185364734   -0.9398486587
C         2.4395583988   -3.1078229958   -3.7282980191
C         2.6338528767   -1.8468446237   -3.2237034869
H         3.6699085885   -1.4813576550   -3.1403693839
C         1.0656949114   -3.7034813561   -3.9322927611
H         0.9331929309   -4.6187268619   -3.3253586729
H         0.9275330150   -4.0044265505   -4.9881131650
H         0.2768225472   -2.9871089539   -3.6661519373
C         3.6165920282   -3.9667034582   -4.1129485516
H         4.5726578715   -3.4343002026   -3.9807431826
H         3.5416974696   -4.2909790474   -5.1681873880
H         3.6523977671   -4.8917271798   -3.5060355897
C         1.6863176923    0.3140559926   -2.7348005215
C         2.7298808389    1.0587186109   -3.3583519536
H         3.5358736123    0.5239871685   -3.8607558251
C         2.7282535615    2.4586611305   -3.3587466800
H         3.5562270161    2.9903353489   -3.8350582744
C         1.6774380537    3.1802101231   -2.7697638910
H         1.6704942839    4.2712225265   -2.7771788628
C         0.6105352122    2.4701298777   -2.1893891563
H        -0.2254312486    3.0177812387   -1.7538820201
C         0.6099339033    1.0703715256   -2.1630738582
C         1.0973554091   -3.9040074762    0.3545385655
H         1.0491880024   -3.5910026248    1.4079064393
H         1.9019247200   -4.6483210090    0.2244162651
H         0.1265502005   -4.3310566313    0.0419190606
C        -2.0585039394    1.3967202758   -0.9049103523
C        -1.7451208240    2.2117780199    0.1988071887
H        -0.7808627656    2.0990213581    0.6953130283
C        -2.6889534380    3.1236210197    0.6871752319
H        -2.4461387740    3.7334335081    1.5583210999
C        -3.9514127537    3.2214099546    0.0756012431
H        -4.6926480909    3.9236538896    0.4628376761
C        -4.2610791537    2.4115588173   -1.0287187169
H        -5.2409544070    2.4856220308   -1.5054722317
C        -3.3151161602    1.4969293204   -1.5213610719
H        -3.5557432564    0.8537359916   -2.3682337524
C        -1.5695570866   -0.8288080045   -2.8360688078
C        -2.2939782723   -2.0011270197   -2.5696768069
H        -2.3962210010   -2.3395959202   -1.5403549586
C        -2.8563187055   -2.7354447459   -3.6253917006
H        -3.4126984496   -3.6510781217   -3.4141458345
C        -2.6862027432   -2.2988186570   -4.9492361847
H        -3.1115874329   -2.8745003562   -5.7739074236
C        -1.9585743223   -1.1255313707   -5.2133847487
H        -1.8155520834   -0.7913486565   -6.2431411437
C        -1.4013214333   -0.3867478636   -4.1587842880
H        -0.8155174981    0.5122741458   -4.3567236193
N        -1.7852647804   -0.4471631751    1.9266261949
P         1.1254445926   -0.4329876589    2.5968856463
Pd       -0.1693828704   -1.0046672306    0.6482606302
C        -3.5959978805   -1.6666123746    0.8846331090
C        -3.0418481024   -0.5070631322    1.3419736424
H        -3.5962896540    0.4300972723    1.2035158743
C        -2.9652974208   -3.0210809314    1.0942390978
H        -2.7915766349   -3.5492908174    0.1391696680
H        -3.6493609209   -3.6653558012    1.6786367954
H        -2.0062992345   -2.9420843591    1.6245721514
C        -4.9101962714   -1.6366870758    0.1480369618
H        -5.3277838475   -0.6187752807    0.1019755902
H        -5.6506586276   -2.3047156608    0.6263125972
H        -4.7854944168   -1.9987935618   -0.8904152531
C        -1.5283176190    0.4748093239    2.9248307246
C        -2.5430927612    1.2479066233    3.5657092936
H        -3.5782743342    1.1389791745    3.2455723094
C        -2.2304998703    2.1166240693    4.6151108200
H        -3.0337421076    2.6968483236    5.0763896433
C        -0.9111176307    2.2521419057    5.0852294165
H        -0.6742970075    2.9408892566    5.8977048886
C         0.0990083417    1.4824809628    4.4859751406
H         1.1322819049    1.5676524976    4.8288125228
C        -0.1981421562    0.6191088184    3.4262891176
C         3.1216377044   -2.0016978177    0.1858567223
H         2.9682027219   -2.2603234825    1.2378699749
H         3.3650938371   -0.9393391454    0.0594886342
H         3.8689276211   -2.6638568498   -0.2806184172
C         2.4685045102    0.7996612107    2.1430112978
C         2.4304179080    1.3507867578    0.8498833597
H         1.6797519574    1.0077364286    0.1380898203
C         3.3729011402    2.3151436469    0.4645722479
H         3.3277480315    2.7251311059   -0.5454456100
C         4.3614380036    2.7286463734    1.3733218538
H         5.1026700982    3.4732405773    1.0750689935
C         4.4006831631    2.1790770954    2.6655145511
H         5.1675291161    2.4981555950    3.3749018566
C         3.4536860450    1.2178421982    3.0555821569
H         3.4894398497    0.7928520506    4.0595204094
C         1.8396951543   -1.4591331328    3.9958615498
C         3.1717578811   -1.9185547284    3.9556720634
H         3.8371062820   -1.5931721216    3.1551103514
C         3.6499644997   -2.7756604196    4.9585004435
H         4.6858544431   -3.1195988122    4.9249821046
C         2.8029316211   -3.1838194291    6.0017767046
H         3.1758509555   -3.8518748379    6.7808063542
C         1.4745440586   -2.7281023548    6.0414253675
H         0.8120867482   -3.0380662693    6.8524266660
C         0.9914523972   -1.8700617133    5.0426419183
H        -0.0381780276   -1.5096000492    5.0772842899

100
d1a6, Final energy is   -2157.13120838904     
N         1.9842314325   -1.0543290482   -2.5647901326
P        -0.6650671183    0.0858856629   -1.5215972123
Pd        1.7824326385   -2.1781068448   -0.7979100842
C         3.2796684437   -3.0806063676   -2.8961812762
C         3.1944336419   -1.7357646102   -2.5733488739
H         4.1068522999   -1.2106801742   -2.2518233294
C         2.1403295572   -3.8453141141   -3.5269102435
H         1.8777685043   -4.7360730370   -2.9281198424
H         2.4448387182   -4.2131202953   -4.5254324238
H         1.2486135390   -3.2135822181   -3.6307207742
C         4.5726320282   -3.8248951412   -2.6882080937
H         5.3509704662   -3.1815776700   -2.2479209757
H         4.9512884749   -4.2353320179   -3.6431549473
H         4.4211536660   -4.6887101447   -2.0153534496
C         1.9693723651    0.3354940954   -2.6210011680
C         3.0395174289    1.0792774442   -3.1862071916
H         3.9099546120    0.5453353411   -3.5699738004
C         2.9757436928    2.4742254874   -3.2955038511
H         3.8198148008    3.0143540659   -3.7312568090
C         1.8423702654    3.1697480245   -2.8551250293
H         1.7881829044    4.2569418554   -2.9291355269
C         0.7543997206    2.4445479439   -2.3354835102
H        -0.1382400545    2.9768301237   -2.0077750315
C         0.8038836464    1.0524015869   -2.2114676948
C         0.0936235197   -4.6952476932    0.3495991340
H        -0.5401384215   -5.3913808654    0.9240571413
H         0.4251936619   -5.2049395340   -0.5689958922
H        -0.5243096660   -3.8320575749    0.0561645667
C        -1.8328136279    1.4324138349   -0.9075890237
C        -1.4240102989    2.1444434955    0.2372938917
H        -0.4402472112    1.9574406389    0.6679478449
C        -2.2929782071    3.0605629664    0.8415380036
H        -1.9745117806    3.5947605487    1.7387867480
C        -3.5783584260    3.2683339019    0.3088213268
H        -4.2632487328    3.9701065918    0.7896675032
C        -3.9794845433    2.5678022552   -0.8388961071
H        -4.9750545579    2.7269911539   -1.2591080065
C        -3.1067570695    1.6514510202   -1.4512549938
H        -3.4272203959    1.0951211525   -2.3322397682
C        -1.5098368795   -0.6383964418   -3.0325792896
C        -2.6658297176   -1.4100097682   -2.8147068245
H        -3.0322397436   -1.5365228083   -1.7964997707
C        -3.3325283144   -1.9982771412   -3.8986109985
H        -4.2347080633   -2.5892815488   -3.7257300321
C        -2.8332388651   -1.8305376877   -5.2022223366
H        -3.3457192887   -2.2942406303   -6.0478537436
C        -1.6715110461   -1.0707635491   -5.4156696055
H        -1.2809480936   -0.9419732341   -6.4275066516
C        -1.0094712688   -0.4670791538   -4.3334404536
H        -0.1119842800    0.1309348627   -4.4946202966
N        -1.7900862565   -0.6122694547    1.8674992830
P         1.1901732410   -0.5432904314    2.3298384210
Pd       -0.1750367547   -1.0942340283    0.4923086165
C        -3.7513519531   -1.4330025402    0.6989397648
C        -3.0536881622   -0.4404904455    1.3217377717
H        -3.4998414054    0.5626284032    1.3678080428
C        -3.2665299564   -2.8608478945    0.6439490299
H        -3.0650363773   -3.1925446107   -0.3914087522
H        -4.0410468876   -3.5427007634    1.0439379520
H        -2.3439174947   -2.9839139930    1.2283063285
C        -5.0915269369   -1.1366364715    0.0719615091
H        -5.3600619862   -0.0747249283    0.1842428744
H        -5.8884449367   -1.7552186902    0.5268739768
H        -5.0970262226   -1.3729820905   -1.0097858590
C        -1.4687513620    0.0278185056    3.0429018714
C        -2.4522176783    0.6049947051    3.9095971918
H        -3.4988729095    0.5792866366    3.6066433743
C        -2.1049616431    1.1398876165    5.1504004210
H        -2.8910157426    1.5611971084    5.7826887130
C        -0.7720833738    1.1253285922    5.6093191011
H        -0.5110585906    1.5324180257    6.5874963737
C         0.2152652031    0.5766523427    4.7794142254
H         1.2586042884    0.5602945406    5.1031479696
C        -0.1121602961    0.0627594184    3.5146834258
C         1.2887307356   -4.2388151292    1.1999254044
H         0.9711582138   -3.6496039850    2.0687811719
H         2.0134888183   -3.5846416667    0.6349510726
H         1.9043220499   -5.0871369204    1.5414809282
C         2.0543414634    1.0136231051    1.7071654413
C         2.9603735086    0.9050120810    0.6343962238
H         3.1476354301   -0.0736905911    0.1852532980
C         3.5849551176    2.0488713313    0.1207613547
H         4.2690794953    1.9553946626   -0.7221887096
C         3.2794891824    3.3140793339    0.6484510508
H         3.7432928017    4.2077179799    0.2259709205
C         2.3602537729    3.4274639661    1.7026229582
H         2.1129717277    4.4098416998    2.1112399936
C         1.7545626140    2.2799045946    2.2411262289
H         1.0451958341    2.3660573648    3.0646435453
C         2.4693211652   -1.4366145059    3.3769415723
C         3.8484703897   -1.2688888830    3.1586854662
H         4.2001241010   -0.5316802122    2.4360016767
C         4.7712578615   -2.0419271876    3.8805980420
H         5.8411224886   -1.9020687225    3.7106073705
C         4.3234899050   -2.9824304689    4.8227322469
H         5.0437535146   -3.5831816976    5.3819655171
C         2.9456647868   -3.1449222757    5.0459405038
H         2.5904326511   -3.8684105212    5.7828601181
C         2.0197919434   -2.3778736573    4.3237642734
H         0.9486144149   -2.4980660872    4.4978786099

92
d1a7, Final energy is   -2077.34380623971     
N         1.9643849702   -1.1718623390   -2.4977877713
P        -0.7185758753    0.0796016818   -1.5380460973
Pd        1.6643479852   -2.1969539629   -0.6972862847
C         3.2651699838   -3.2003269109   -2.8187384149
C         3.1734712180   -1.8610108750   -2.4911437608
H         4.0822407250   -1.3363058628   -2.1607051869
C         2.1096135160   -3.9834346810   -3.3911679730
H         1.8105590927   -4.7998591796   -2.7077908035
H         2.4107298114   -4.4603726148   -4.3425860890
H         1.2377325811   -3.3391119718   -3.5630462606
C         4.5594020424   -3.9396932910   -2.6063069953
H         5.3521643368   -3.2796962104   -2.2198048694
H         4.9101784717   -4.4015941093   -3.5477054847
H         4.4202735244   -4.7665809068   -1.8853330652
C         1.9593591585    0.2164265726   -2.6033071349
C         3.0537260379    0.9256633944   -3.1712141306
H         3.9323046149    0.3698525619   -3.4994514881
C         3.0013631295    2.3108689163   -3.3684924057
H         3.8617427553    2.8196924283   -3.8097435653
C         1.8581801510    3.0351858343   -3.0063261298
H         1.8104421996    4.1159289850   -3.1484502094
C         0.7547748177    2.3456843101   -2.4732964544
H        -0.1421718778    2.9012271106   -2.2011306486
C         0.7875569766    0.9623149959   -2.2667288605
C        -1.8311301327    1.5003276807   -0.9975138306
C        -1.4278200285    2.1944793169    0.1608680868
H        -0.4908738289    1.9307010268    0.6526245874
C        -2.2454890922    3.1955392831    0.6980253690
H        -1.9293660430    3.7199275839    1.6019178758
C        -3.4770585331    3.5007644648    0.0908379866
H        -4.1246892853    4.2673578673    0.5217886481
C        -3.8702143807    2.8193079409   -1.0711588788
H        -4.8210745827    3.0583018278   -1.5524546110
C        -3.0432387593    1.8252208365   -1.6233648107
H        -3.3509914690    1.2971087372   -2.5260813589
C        -1.5677723397   -0.7287433438   -2.9982116619
C        -2.8523063582   -1.2634722873   -2.7903360050
H        -3.3270324371   -1.1258002933   -1.8207917715
C        -3.4980315077   -1.9632604296   -3.8186342080
H        -4.4981659682   -2.3699772809   -3.6528973746
C        -2.8536402483   -2.1452691461   -5.0549164344
H        -3.3508353890   -2.6977941200   -5.8548634463
C        -1.5672127241   -1.6189576596   -5.2570971435
H        -1.0629667560   -1.7610677892   -6.2154780158
C        -0.9211461099   -0.9068779918   -4.2329277651
H         0.0809676123   -0.5079699352   -4.3823590062
N        -1.8693956783   -0.5238273036    1.9095525632
P         1.1076638534   -0.6124072852    2.3959233262
Pd       -0.2645421560   -1.0370716779    0.5310532382
C        -3.8756628705   -1.1663971371    0.6993104611
C        -3.1251434101   -0.2568504253    1.3845886672
H        -3.5279467060    0.7578541600    1.5168455582
C        -3.4691482414   -2.6104104469    0.5266770754
H        -3.3539314653   -2.8802772588   -0.5382828212
H        -4.2546584440   -3.2750145384    0.9349160179
H        -2.5204976058   -2.8233183672    1.0406471972
C        -5.2187364093   -0.7649781128    0.1388053324
H        -5.4201783450    0.3049634846    0.3021748579
H        -6.0312674734   -1.3555452720    0.6033894801
H        -5.2851252939   -0.9586780491   -0.9490301759
C        -1.5335552812   -0.0183460750    3.1441942733
C        -2.4992204234    0.5137630136    4.0594334716
H        -3.5436187761    0.5634989504    3.7515381374
C        -2.1425515546    0.8967955040    5.3528124158
H        -2.9169680146    1.2824789268    6.0211180274
C        -0.8168042459    0.7768874288    5.8164877890
H        -0.5496626471    1.0690868987    6.8332466209
C         0.1544991009    0.2747827312    4.9397940955
H         1.1940141043    0.1781515302    5.2622035425
C        -0.1834664917   -0.0958430462    3.6294494400
C         1.9109269805    1.0070797709    1.8444400415
C         2.7080735348    1.0091762262    0.6839678381
H         2.8771097216    0.0722944321    0.1489301613
C         3.2403191591    2.2099837794    0.1957374533
H         3.8207592843    2.2019653811   -0.7264049254
C         2.9668120449    3.4192363407    0.8548079357
H         3.3614638596    4.3580917443    0.4604748508
C         2.1714355829    3.4202696530    2.0116800342
H         1.9525894375    4.3585673812    2.5265842875
C         1.6431373759    2.2174786177    2.5095891719
H         1.0143913051    2.2222005449    3.4001551029
C         2.4283745462   -1.5333688985    3.3602099324
C         3.7957690905   -1.2827973237    3.1450294510
H         4.1032180069   -0.4835245075    2.4690632785
C         4.7608031167   -2.0577358602    3.8072895093
H         5.8213663105   -1.8558342632    3.6417198964
C         4.3656809894   -3.0809488192    4.6844439932
H         5.1184830198   -3.6828439185    5.1976983865
C         2.9990969798   -3.3277937729    4.9008985179
H         2.6865853154   -4.1185417076    5.5861773988
C         2.0303253662   -2.5603010806    4.2380670706
H         0.9673014622   -2.7464415173    4.4052058749

100
TS-d1a, Final energy is   -2157.09516548849     
N         2.0500583785   -0.7650841510   -3.2192033986
P        -0.6009083646    0.0221319181   -2.2619770636
Pd        0.8083270031   -1.7270414256   -1.7834759902
C         4.1380947596   -1.6479498519   -2.3323893791
C         3.3408966839   -0.6135799745   -2.7466390073
H         3.7246696074    0.4139503469   -2.6497702796
C         3.7976575727   -3.1023673800   -2.5239616831
H         3.7107116172   -3.6186556016   -1.5533454225
H         4.6115843942   -3.6045218510   -3.0799877363
H         2.8547499716   -3.2335439033   -3.0765307437
C         5.4476816086   -1.3579240765   -1.6472505620
H         5.6549537475   -0.2779528163   -1.5888935893
H         6.2878676141   -1.8563461114   -2.1657853475
H         5.4360406538   -1.7572582641   -0.6155195153
C         1.5140458977    0.2473457411   -4.0053406496
C         2.2621788990    0.9169378588   -5.0121223793
H         3.3167114478    0.6667371036   -5.1380616257
C         1.6347097792    1.8242965033   -5.8714756236
H         2.2236457846    2.3050314387   -6.6560395921
C         0.2590358617    2.1130835412   -5.7576757619
H        -0.2179419788    2.8160144080   -6.4423511214
C        -0.4824036728    1.5083546134   -4.7320234313
H        -1.5352182359    1.7556141162   -4.5782699875
C         0.1475089922    0.6134492559   -3.8570100012
C        -0.5315827178   -3.4183154841   -0.9547962937
H        -0.6069647457   -4.1643770707   -0.1419876360
H         0.0137078752   -3.9457443637   -1.7624568788
H        -1.5431076438   -3.1253329382   -1.2567201249
C        -0.4216452821    1.4592606477   -1.0837610098
C        -0.8628224606    1.2774420861    0.2360212017
H        -1.2450193622    0.3042306447    0.5362316442
C        -0.7465680818    2.3216227500    1.1627679608
H        -1.0875799072    2.1686970894    2.1864350008
C        -0.1536054346    3.5333256309    0.7732232181
H        -0.0362127505    4.3399851445    1.4996163306
C         0.3061259977    3.7044242104   -0.5432872385
H         0.7718268195    4.6454753917   -0.8435733230
C         0.1657098318    2.6726108948   -1.4841196993
H         0.5087378593    2.8068373580   -2.5103768600
C        -2.4237990114   -0.2543273861   -2.5224454287
C        -3.3862424148    0.6360291193   -2.0151883845
H        -3.0727030968    1.4973365314   -1.4243549437
C        -4.7463645634    0.4032563109   -2.2727569068
H        -5.4961998351    1.0944956642   -1.8830714772
C        -5.1396719890   -0.7151441210   -3.0246798881
H        -6.1985714192   -0.8968916448   -3.2177488438
C        -4.1741189538   -1.6127641421   -3.5131506004
H        -4.4812797967   -2.4932087993   -4.0803185664
C        -2.8156761093   -1.3905418351   -3.2551643492
H        -2.0578485571   -2.0906439344   -3.6129750654
N        -1.7869221308   -1.5980461103    1.5888115340
P         0.9305882646   -1.0308585785    2.6934362065
Pd        0.2025641608   -2.2899373793    0.8579774809
C        -3.4588387205   -3.0474581469    0.5615505132
C        -2.9376263272   -1.8228229068    0.8329673848
H        -3.4489795679   -0.9368186427    0.4220159839
C        -2.9056119295   -4.3170626821    1.1550156235
H        -2.6252546703   -5.0364511164    0.3637602417
H        -3.6712257563   -4.8149692995    1.7799363773
H        -2.0191921669   -4.1115194911    1.7721667680
C        -4.6665034477   -3.1906621335   -0.3312528455
H        -5.0377782418   -2.2126404169   -0.6720089725
H        -5.4855961133   -3.7179431356    0.1941011263
H        -4.4322507764   -3.7932181731   -1.2294731636
C        -1.8486163423   -0.6874971808    2.6117958884
C        -3.0689076399   -0.0821065267    3.0638645910
H        -4.0057845417   -0.3843669544    2.5951672998
C        -3.0794487531    0.8533338194    4.0977090252
H        -4.0336228112    1.2918020751    4.4022733458
C        -1.8944551772    1.2300743080    4.7653446005
H        -1.9143448145    1.9557254024    5.5799094983
C        -0.6897410183    0.6348117105    4.3654895701
H         0.2442848287    0.8975323868    4.8677282735
C        -0.6585264858   -0.2838896073    3.3079409238
C         2.1049705762   -3.0920708306    0.5392579370
H         2.0535060641   -3.8627594305   -0.2461805433
H         2.3979133164   -3.5635308415    1.4924687718
H         2.8465660121   -2.3244069225    0.2664591031
C         2.0649486501    0.3748191588    2.1649026423
C         2.2503327690    0.6062579019    0.7923375344
H         1.7724401389   -0.0574742901    0.0714396661
C         3.0246022446    1.6923280626    0.3604957138
H         3.1455198802    1.8717022716   -0.7086459326
C         3.6238966624    2.5454402242    1.3002828809
H         4.2258470748    3.3935289501    0.9661049003
C         3.4493589364    2.3080362564    2.6740106714
H         3.9186896670    2.9668968360    3.4081564220
C         2.6734588828    1.2228081189    3.1086833675
H         2.5532426055    1.0279397152    4.1755449583
C         1.7961932288   -1.7480264771    4.1919668832
C         3.1876269647   -1.9622424191    4.1476963363
H         3.7577730355   -1.6346646120    3.2765084511
C         3.8359916973   -2.5787131479    5.2279762545
H         4.9157144032   -2.7387943133    5.1916485983
C         3.0989769081   -2.9856980096    6.3529628602
H         3.6047474658   -3.4643516777    7.1940485299
C         1.7108363162   -2.7749939191    6.3942202851
H         1.1351598542   -3.0868093814    7.2684296904
C         1.0565250657   -2.1590775342    5.3159822372
H        -0.0202305148   -1.9836141019    5.3457525605
 
100
TS-d1a1, Final energy is   -2157.06247552993     
N         2.5363900816   -0.2248256572   -2.6568403908
P        -0.3016052357    0.3914744558   -1.8899771485
Pd        1.3675064738   -0.9361716480   -1.0262444082
C         4.6170745528   -1.2652721569   -1.9405000244
C         3.8976331213   -0.2119863208   -2.4373006986
H         4.4315657787    0.7296664853   -2.6342970198
C         4.0299177734   -2.6256167270   -1.6462904065
H         3.9185911185   -2.7957583141   -0.5580641080
H         4.6996510211   -3.4238076285   -2.0162396931
H         3.0420376234   -2.7537360382   -2.1202594246
C         6.0794616808   -1.0983431259   -1.6227580304
H         6.4440451201   -0.0905334765   -1.8792153659
H         6.6923826092   -1.8422562165   -2.1662420108
H         6.2769421623   -1.2688987176   -0.5458809971
C         1.9658392722    0.6926207260   -3.5179208741
C         2.6748316557    1.2796145573   -4.6095892798
H         3.7265628965    1.0280763794   -4.7490849215
C         2.0254006996    2.1045375652   -5.5295120133
H         2.5984167778    2.5221455271   -6.3610755669
C         0.6475518522    2.3834024837   -5.4216124681
H         0.1469245087    3.0177392663   -6.1545906244
C        -0.0685412954    1.8335805453   -4.3498904669
H        -1.1348588133    2.0393867527   -4.2323131978
C         0.5805541936    1.0300711415   -3.3992322937
C        -1.4037218362   -3.1532918799   -0.8138799607
H        -1.7674433768   -4.1840228391   -0.8198438157
H        -1.0915630806   -2.8309850335   -1.8094439103
H        -2.2421895384   -2.5315637214   -0.4408382616
C        -0.7236520064    1.8540842177   -0.8040634029
C        -1.3833660403    1.6225706210    0.4165235116
H        -1.6233303113    0.6040615695    0.7227203528
C        -1.6965439341    2.6987518327    1.2602369625
H        -2.1956721344    2.5046411410    2.2096329052
C        -1.3193867915    4.0021799826    0.8987845458
H        -1.5451548483    4.8386954172    1.5634471760
C        -0.6391417982    4.2284353711   -0.3106966312
H        -0.3388428990    5.2406989407   -0.5901261319
C        -0.3446755046    3.1581826998   -1.1698693800
H         0.1805248949    3.3296101040   -2.1096879455
C        -1.9184431901   -0.3254395844   -2.5065887021
C        -3.1106452626   -0.2305243096   -1.7673740935
H        -3.1490518088    0.3478951782   -0.8471619778
C        -4.2607578364   -0.9001835284   -2.2098072114
H        -5.1798221026   -0.8310369553   -1.6255087481
C        -4.2276217272   -1.6583786743   -3.3909758413
H        -5.1235178756   -2.1825767778   -3.7295907367
C        -3.0381340802   -1.7441429385   -4.1340486474
H        -3.0069190591   -2.3304634589   -5.0545679803
C        -1.8823379327   -1.0853744974   -3.6918716091
H        -0.9517999249   -1.1614554619   -4.2577211520
N        -2.0420116031   -1.2206931624    2.2239066590
P         0.8490316771   -0.5734270269    2.2262746501
Pd       -0.3808453643   -1.8964957050    0.7080317167
C        -3.8699340905   -2.7064125815    1.5474947678
C        -3.3563693121   -1.4886028465    1.8782909129
H        -4.0294472765   -0.6164917650    1.8084319943
C        -3.1164264490   -3.9969977780    1.7597955190
H        -3.1799194168   -4.6553010245    0.8750851266
H        -3.5498801196   -4.5630641893    2.6074946804
H        -2.0560546142   -3.8063466605    1.9789157720
C        -5.2860587217   -2.8307490467    1.0397638842
H        -5.7860363741   -1.8487801361    0.9878081342
H        -5.8943198454   -3.4900607574    1.6893155818
H        -5.3135955788   -3.2801315282    0.0279524384
C        -1.7726841979   -0.2174875930    3.1138025552
C        -2.7617995443    0.4201446521    3.9360124293
H        -3.7802706737    0.0310185370    3.9221713185
C        -2.4400231333    1.4949688782    4.7656515299
H        -3.2283960205    1.9503039755    5.3711798575
C        -1.1209974568    1.9886905833    4.8532136240
H        -0.8771787476    2.8226466564    5.5132611252
C        -0.1197517137    1.3578644571    4.1009939098
H         0.9152093960    1.7017310892    4.1637747584
C        -0.4308830611    0.2893777291    3.2516973046
C         0.3146580742   -3.8898106749   -0.0776874517
H         0.5289025326   -4.2734828887   -1.0797932593
H        -0.0820536815   -4.6798825529    0.5695959594
H         1.2682136756   -3.5125576147    0.3377428079
C         2.1432849248    0.6531541649    1.6681093476
C         3.4110385097    0.1613594897    1.2876241855
H         3.6582222824   -0.8878648782    1.4578574051
C         4.3532408251    1.0176361162    0.7034028983
H         5.3282478377    0.6268906157    0.4123742930
C         4.0346824218    2.3666414333    0.4792218026
H         4.7649862640    3.0309459380    0.0124309547
C         2.7736729319    2.8562156815    0.8536034274
H         2.5134728032    3.9014311726    0.6776363910
C         1.8295730131    2.0083874937    1.4508973804
H         0.8504372326    2.3936200303    1.7252444970
C         1.7645911963   -1.7461842690    3.3832406926
C         2.8940679817   -1.3400097197    4.1173417278
H         3.2820210769   -0.3267940506    4.0027019121
C         3.5272354690   -2.2429702536    4.9851104676
H         4.4079310895   -1.9250355102    5.5474707756
C         3.0277751847   -3.5475177087    5.1339720721
H         3.5226688370   -4.2484426462    5.8093606465
C         1.8908517861   -3.9477337861    4.4130502028
H         1.4949654619   -4.9589906919    4.5291209431
C         1.2620094488   -3.0523671632    3.5343393046
H         0.3808794393   -3.3558197583    2.9659624850
 
100
TS-d1a4, Final energy is   -2157.08066898021     
N         1.3445346883   -1.0545073727   -3.2927689103
P        -0.4867269398    0.1524666024   -1.3084203985
Pd        1.1952479296   -2.5929615510   -1.6101393082
C         1.7270366022   -3.3890903341   -3.6942443026
C         2.2201234559   -2.0588902105   -3.4879695930
H         3.3040531976   -1.8937175807   -3.3589194239
C         0.4392558171   -3.6401812619   -4.4574217133
H        -0.1214097848   -4.4845461225   -4.0247042000
H         0.6826635707   -3.9133251682   -5.5046323620
H        -0.2055973564   -2.7543648083   -4.4632788128
C         2.7281567314   -4.5237102512   -3.7206271928
H         3.6649543328   -4.2533492811   -3.2076646322
H         2.9677303816   -4.8121092915   -4.7631506737
H         2.3134547330   -5.4155368193   -3.2231912635
C         1.7134944823    0.2611232807   -3.0894092174
C         2.7960643661    0.8855154595   -3.7540033860
H         3.4093440043    0.2873664170   -4.4306850839
C         3.0487220124    2.2535231960   -3.5824116242
H         3.8914133438    2.7133823558   -4.1036924206
C         2.2171400118    3.0326013135   -2.7636147474
H         2.3977020212    4.1021774475   -2.6429356753
C         1.1297804947    2.4279956967   -2.1031489965
H         0.4817234129    3.0315344605   -1.4686410921
C         0.8812980092    1.0589863091   -2.2484814764
C         1.1633558915   -4.3746154864   -0.5655866958
H         0.6979752735   -4.1976188801    0.4185336901
H         2.1984859570   -4.7260423538   -0.4266684000
H         0.5848353683   -5.1200716223   -1.1390676784
C        -1.5555093380    1.5343923358   -0.6075476337
C        -1.0231521968    2.3439011815    0.4152001838
H        -0.0098807968    2.1749307889    0.7750971796
C        -1.7980115819    3.3581114857    0.9934217516
H        -1.3758633505    3.9612730422    1.7979370248
C        -3.1215533606    3.5581562582    0.5719713268
H        -3.7321917580    4.3367120241    1.0337772700
C        -3.6643592936    2.7377919122   -0.4280568710
H        -4.6979149006    2.8777848159   -0.7523290568
C        -2.8862793196    1.7290309748   -1.0208377333
H        -3.3193637828    1.1014208091   -1.7997097064
C        -1.5511698836   -0.6195010927   -2.6461688151
C        -1.9765082002   -1.9456522768   -2.4822741183
H        -1.6670602414   -2.4961988048   -1.5957713160
C        -2.7656109550   -2.5517276010   -3.4719361342
H        -3.0819193738   -3.5894884952   -3.3501503760
C        -3.1242327827   -1.8333488022   -4.6235128095
H        -3.7329068423   -2.3069567303   -5.3966352914
C        -2.6861998306   -0.5078922031   -4.7893521330
H        -2.9516025760    0.0482952265   -5.6909536972
C        -1.8989505000    0.1016550441   -3.8003589566
H        -1.5417678598    1.1248479955   -3.9301383155
N        -1.5916526476   -0.8037841797    1.6616910960
P         1.1450611639   -0.3071248767    2.7060888714
Pd        0.2359081108   -1.1532817837    0.5580322924
C        -3.0675451249   -2.4118426276    0.6070519040
C        -2.7569710105   -1.1394754598    0.9862232577
H        -3.4541018945   -0.3331696713    0.7183126053
C        -2.1980644568   -3.6024749767    0.9231595017
H        -1.6977814058   -3.9904533257    0.0177445743
H        -2.8107611110   -4.4298297306    1.3259238330
H        -1.4136238704   -3.3436911162    1.6489049012
C        -4.3378406169   -2.6869576070   -0.1552149312
H        -4.9012295375   -1.7622039855   -0.3573289510
H        -4.9885903881   -3.3818408306    0.4082841497
H        -4.1250041771   -3.1702226665   -1.1254053007
C        -1.6215672908    0.2078202664    2.6028702565
C        -2.8137423281    0.8507566367    3.0504213585
H        -3.7730587013    0.5564345888    2.6276480097
C        -2.7720222205    1.8527986561    4.0216035408
H        -3.7063372010    2.3331715021    4.3229414254
C        -1.5590989369    2.2534818330    4.6112105477
H        -1.5349821722    3.0442382785    5.3630228511
C        -0.3772453066    1.6053314727    4.2178646868
H         0.5805151848    1.8866271216    4.6607903153
C        -0.4050386233    0.6089351028    3.2372638235
C         2.5653990840   -1.7903988600    0.1073736919
H         2.6026150159   -2.4399730007    0.9887044455
H         2.8796251760   -0.7696647722    0.3346884838
H         3.2603194821   -2.1868360566   -0.6499918854
C         2.3980134994    1.0674066831    2.3860763345
C         2.5006481958    1.5915045858    1.0838283714
H         1.9066992899    1.1583169622    0.2791235278
C         3.3773245257    2.6517004966    0.8118138984
H         3.4434876812    3.0350720326   -0.2079188684
C         4.1648795105    3.1916124065    1.8416502651
H         4.8540096167    4.0125595351    1.6319891452
C         4.0710314290    2.6669070907    3.1415209764
H         4.6824176489    3.0822692783    3.9457234160
C         3.1890461965    1.6091635218    3.4166449025
H         3.1239260921    1.1999743207    4.4257042231
C         1.7857473887   -1.1223137596    4.2735709228
C         3.1105612563   -1.6054111879    4.2947001406
H         3.7699694226   -1.4226897258    3.4435069244
C         3.5837021037   -2.3069071337    5.4126399856
H         4.6132454010   -2.6712143322    5.4263200879
C         2.7367768420   -2.5397625606    6.5101557281
H         3.1063974973   -3.0876480134    7.3793327374
C         1.4143410468   -2.0677635261    6.4845214833
H         0.7521151561   -2.2460908804    7.3345813572
C         0.9359314756   -1.3616256195    5.3691380001
H        -0.0892587554   -0.9880021371    5.3497709033
 
100
TS-d1a5, Final energy is   -2157.07924170486     
N         1.8536682301   -1.0796094032   -2.5825735995
P        -0.6484813483    0.1090798494   -1.4214845934
Pd        1.5932799880   -2.3577374696   -0.8961136287
C         2.9073928920   -3.1537844185   -3.2586018434
C         2.9796044932   -1.8556902383   -2.7863941477
H         3.9651479636   -1.4534739491   -2.4993372417
C         1.6506526651   -3.7365194446   -3.8605116265
H         1.3286580116   -4.6450465942   -3.3194287014
H         1.8481140969   -4.0477590445   -4.9041793977
H         0.8288896986   -3.0082240874   -3.8524346066
C         4.1265214120   -4.0377495650   -3.2366310652
H         5.0053194215   -3.5166321209   -2.8238439397
H         4.3747572818   -4.4010017555   -4.2514201483
H         3.9441319177   -4.9378679408   -2.6194036114
C         1.9221651561    0.3014140382   -2.6112630281
C         2.9889419723    1.0120376443   -3.2258298250
H         3.8067784782    0.4488547875   -3.6781929736
C         2.9830971653    2.4121436795   -3.2901221391
H         3.8242408727    2.9281240864   -3.7599872383
C         1.9106956554    3.1469154981   -2.7651446169
H         1.9048171271    4.2370654485   -2.8081360648
C         0.8204532948    2.4578738846   -2.2021654926
H        -0.0321324577    3.0177099286   -1.8173920871
C         0.8192331202    1.0627560610   -2.1166060285
C         0.5675452132   -4.1857608445   -0.2091856534
H         0.1270175496   -4.5289498803    0.7307315789
H         0.9404607946   -5.0292977793   -0.8030071264
H        -0.2362173436   -3.6536485384   -0.7573470185
C        -1.8516343331    1.4419452148   -0.8714455947
C        -1.4976367328    2.1882433458    0.2692367021
H        -0.5270209299    2.0281255219    0.7392633541
C        -2.4091664519    3.0957569552    0.8223973650
H        -2.1364195059    3.6540749131    1.7196316809
C        -3.6787732701    3.2616002330    0.2393159165
H        -4.3948220770    3.9592748182    0.6788781751
C        -4.0263525025    2.5236967892   -0.9029151088
H        -5.0109510255    2.6491569604   -1.3588638044
C        -3.1133622110    1.6119927577   -1.4601567579
H        -3.3891737908    1.0183102402   -2.3322909200
C        -1.4257521149   -0.6943782251   -2.9315572765
C        -2.4877766104   -1.5911962079   -2.7192168851
H        -2.8550205717   -1.7477648434   -1.7064243675
C        -3.0620718661   -2.2727269370   -3.8023653911
H        -3.8896356934   -2.9648024954   -3.6308585158
C        -2.5660042692   -2.0684294565   -5.1014584156
H        -3.0036146112   -2.6057067182   -5.9455688149
C        -1.5054035335   -1.1719547034   -5.3120284396
H        -1.1165702960   -1.0110559822   -6.3199197555
C        -0.9353942845   -0.4811735519   -4.2303407907
H        -0.1070564370    0.2091318146   -4.3899996928
N        -1.8054239559   -0.5391134450    1.8772211883
P         1.1239435697   -0.5173686607    2.4853887735
Pd       -0.1709498922   -1.0913513773    0.5821070801
C        -3.7012242167   -1.5006596817    0.7124294135
C        -3.0604965475   -0.4455109799    1.2913168735
H        -3.5460646863    0.5394382352    1.2678557588
C        -3.1648108241   -2.9109302719    0.7549687217
H        -3.0052432892   -3.3253990562   -0.2575095561
H        -3.8944140862   -3.5787439721    1.2514717216
H        -2.2110196297   -2.9521798843    1.3007646370
C        -5.0324625905   -1.2964320136    0.0321327235
H        -5.3648649125   -0.2490504907    0.1038597476
H        -5.8096409648   -1.9466289591    0.4762267196
H        -4.9822550476   -1.5609499855   -1.0418314878
C        -1.5420193254    0.1532116500    3.0372416757
C        -2.5609604076    0.7792868198    3.8244440262
H        -3.5881812160    0.7704464056    3.4607872186
C        -2.2730458471    1.3437526247    5.0676502337
H        -3.0833418730    1.8033503054    5.6396109450
C        -0.9706208034    1.3092669144    5.6045664478
H        -0.7572757349    1.7365996027    6.5856671256
C         0.0505771064    0.7160671798    4.8487558580
H         1.0698793142    0.6759296597    5.2393224101
C        -0.2135021028    0.1800621719    3.5787319686
C         2.1522164986   -3.6311280087    0.8188752602
H         1.6877849866   -3.3716772868    1.7709401213
H         3.0315027368   -2.9681825798    0.6668541357
H         2.5165081072   -4.6635603531    0.8002348108
C         2.1008537420    0.9733743125    1.8602616066
C         2.7979384315    0.8540180469    0.6443425971
H         2.7316644200   -0.0789051426    0.0802340213
C         3.5215600999    1.9443290112    0.1407521948
H         4.0343743646    1.8521483827   -0.8156955103
C         3.5327412903    3.1622820268    0.8377028647
H         4.0792424747    4.0164665164    0.4323114892
C         2.8246621646    3.2877273876    2.0439225947
H         2.8208309545    4.2377867502    2.5828639019
C         2.1091175034    2.1945908454    2.5586404310
H         1.5438144978    2.2974336846    3.4852627120
C         2.3167092605   -1.4061984066    3.6301372513
C         3.7072075684   -1.3155902804    3.4372388354
H         4.1049109863   -0.6413968334    2.6764938357
C         4.5749327533   -2.0837316812    4.2292951441
H         5.6539754660   -2.0064341476    4.0790605954
C         4.0599777951   -2.9402226914    5.2162904544
H         4.7369689796   -3.5355717178    5.8324407497
C         2.6705891098   -3.0293478277    5.4092968131
H         2.2644429826   -3.6906299499    6.1778375509
C         1.7989051324   -2.2689045871    4.6163115463
H         0.7188484534   -2.3351075361    4.7646089705

100
8a1, Final energy is   -2157.13165740193     
P        10.3694298447    5.4657250096    5.0818463946
P        12.4528144273    8.4344211310    4.2235219239
N        12.5244287180    5.0195374757    7.1844448385
N        11.3370679952    9.4093988389    6.8714680566
C        10.2449899844    4.3232343076    6.5447633079
C        11.3754928793    4.2314439010    7.4086221609
C        11.2962582764    3.3086271915    8.4845095655
H        12.1603167307    3.2201256552    9.1437430127
C        10.1322172801    2.5765637895    8.7355497785
H        10.0977166527    1.8955813703    9.5893907832
C         9.0048326268    2.7282435291    7.9090359215
H         8.0891381976    2.1685682955    8.1076154304
C         9.0709102621    3.5994849877    6.8124188302
H         8.2104013852    3.7032358206    6.1506439722
C        13.7289645554    4.3207595891    7.2529499246
H        13.6244029570    3.2288719472    7.1746446606
C        15.0063166812    4.7935430510    7.3286643897
C        15.4085379673    6.2417949048    7.4596632608
H        16.3592666294    6.4233419232    6.9282887462
H        15.5577932583    6.5245742293    8.5177599759
H        14.6578925349    6.9293965194    7.0485018070
C        16.1545438492    3.8082150994    7.3184808703
H        15.8057051372    2.7652991847    7.2348298903
H        16.7631407043    3.8882419291    8.2402783657
H        16.8483257162    4.0079363341    6.4776250809
C         8.7609017541    5.3354335513    4.1244708746
C         8.3542944618    4.1212300064    3.5402833836
H         8.9627126528    3.2242954273    3.6704467030
C         7.1700113446    4.0703365996    2.7900778871
H         6.8525143153    3.1270499275    2.3406974820
C         6.4000270239    5.2326732084    2.6100301897
H         5.4808014389    5.1908363102    2.0221781680
C         6.8161780859    6.4472230787    3.1777973776
H         6.2266594665    7.3543078976    3.0297815023
C         7.9989575008    6.5002752102    3.9325264589
H         8.3459203873    7.4371173277    4.3739320759
C        11.5868744039    4.6832581386    3.8902101710
C        11.7106062934    5.2678245788    2.6190505888
H        11.0905693543    6.1254090532    2.3546134771
C        12.6353342995    4.7535978292    1.7011449065
H        12.7337981971    5.2151256755    0.7164800857
C        13.4382240330    3.6565641269    2.0532432769
H        14.1690381471    3.2639326003    1.3436253095
C        13.2976093540    3.0635222248    3.3174849145
H        13.9132380317    2.2046746285    3.5925428098
C        12.3684691680    3.5722007188    4.2378760577
H        12.2608238595    3.1208105264    5.2218978377
C        12.8755403885   10.0625019744    5.0536082751
C        12.2582468045   10.3024160950    6.3090500856
C        12.5339554816   11.5394650572    6.9527440523
H        12.0499734468   11.7411139285    7.9092275062
C        13.4031153887   12.4690290795    6.3812549917
H        13.5964153820   13.4098587768    6.9016373047
C        14.0175892832   12.2137169347    5.1394297016
H        14.6908348062   12.9459832454    4.6908271122
C        13.7419416717   11.0089380621    4.4817571941
H        14.2083070745   10.7950757770    3.5188331835
C        11.4210890285    9.0805441918    8.2080922214
H        10.4563222991    8.8653612028    8.6745135771
C        12.5502656392    9.0023829483    9.0607254753
C        13.9581184053    9.3966214120    8.6562754042
H        14.6802997465    8.8144071396    9.2498057725
H        14.1397339746   10.4708214600    8.8475920419
H        14.1490477348    9.2079518553    7.5932104859
C        12.2765940270    9.0988182767   10.5524788083
H        11.2654926909    8.7423631808   10.8045265592
H        12.3639752775   10.1524555206   10.8801802065
H        13.0051942055    8.5138352141   11.1332394911
C        11.6570338877    8.9753615624    2.6090571787
C        11.9711624794    8.3870033243    1.3717841754
H        12.7637727060    7.6412094367    1.3132660676
C        11.2588735526    8.7586138135    0.2190673060
H        11.5060369870    8.2978740655   -0.7399042663
C        10.2371070234    9.7169992964    0.2982933997
H         9.6844213836   10.0032113758   -0.5988436815
C         9.9286461077   10.3102217050    1.5352537100
H         9.1382016149   11.0609647621    1.6017953862
C        10.6346539439    9.9407426813    2.6884935710
H        10.4005250085   10.3969022962    3.6526628200
C        14.0441467169    7.5720098512    3.7519695905
C        14.9277329389    8.0884766825    2.7837819206
H        14.6840228358    9.0099730425    2.2528994377
C        16.1118094359    7.4003781088    2.4831412393
H        16.7985430910    7.8037666160    1.7356185524
C        16.4111426464    6.1953395830    3.1423499788
H        17.3336533788    5.6604321559    2.9060990118
C        15.5251066930    5.6802890411    4.1000490639
H        15.7409610506    4.7468727741    4.6181716995
C        14.3413043291    6.3663764964    4.4091485158
H        13.6573311267    5.9594963467    5.1526811026
Pd       10.7860029835    7.6441795909    5.8090074877
Pd       12.2855463152    6.9038715622    8.1610612670
C         9.1243732265    7.3387695743    7.0933602634
H         8.3240214099    6.7808854324    6.5887176205
H         9.4746061837    6.7824668225    7.9745793446
H         8.7826189174    8.3499932158    7.3609416991
C        13.0596715814    6.1543229339    9.9293986603
H        13.9230182165    6.7684234612   10.2258586832
H        12.2640169861    6.2027340092   10.6890456456
H        13.3702436606    5.1223123872    9.7204653119

100
8a2, Final energy is   -2157.10536783478     
P        10.3357796745    5.3805884949    5.2342688970
P        12.5075320213    8.4879032556    3.8899270299
N        12.5415527962    4.9759723903    7.1702484486
N        11.2867384021    9.5293028585    6.4597688021
C        10.3979336472    4.0303483160    6.5441693427
C        11.5849582365    3.9683070246    7.3274946857
C        11.6975993738    2.9045289263    8.2601565711
H        12.5901146747    2.8475211928    8.8850654175
C        10.6716450679    1.9612147823    8.4111730500
H        10.7845391774    1.1608537306    9.1467713599
C         9.5002614579    2.0496450484    7.6437717371
H         8.6958838438    1.3225326409    7.7678636511
C         9.3758322079    3.0873692862    6.7018454001
H         8.4789255152    3.1553724127    6.0843856961
C        13.8673240919    4.6084877379    7.3226712170
H        14.0654760669    3.5287532746    7.3872461845
C        14.9606820602    5.4279193979    7.3113274691
C        14.9095139994    6.9276938396    7.1999970463
H        15.6684074325    7.2898681420    6.4848959627
H        15.1025148153    7.4293267794    8.1660100876
H        13.9325282974    7.2837471041    6.8235988907
C        16.3460191387    4.8373119314    7.3955902954
H        16.3189322025    3.7372201330    7.4632542348
H        16.8978462266    5.2176075020    8.2776629308
H        16.9467669063    5.1163541420    6.5078276543
C         8.5556628718    5.3605181256    4.6270525570
C         8.0797232217    4.3696960101    3.7482649829
H         8.7555337241    3.5846154554    3.4045654968
C         6.7475838440    4.4044943676    3.3062957922
H         6.3834360787    3.6366358539    2.6201310152
C         5.8883464129    5.4269497553    3.7419461659
H         4.8536325734    5.4558925473    3.3940568096
C         6.3631245507    6.4182233460    4.6169154772
H         5.7000855177    7.2203163441    4.9482880070
C         7.6959102147    6.3877258538    5.0562103048
H         8.0838342834    7.1685263788    5.7166924099
C        11.2605520409    4.6071718296    3.7827785549
C        11.2563066834    5.3025977386    2.5584087951
H        10.6977854654    6.2357793503    2.4594166558
C        11.9869324737    4.8097102601    1.4692564208
H        11.9736061526    5.3523148182    0.5220486015
C        12.7411017387    3.6311112247    1.6011306402
H        13.3244771358    3.2565857589    0.7575096391
C        12.7500556229    2.9434771808    2.8232389427
H        13.3381992114    2.0297008126    2.9331152715
C        12.0048657789    3.4246027357    3.9132506372
H        12.0114992495    2.8884705592    4.8622923398
C        13.0552086154   10.0263933077    4.8510041634
C        12.3799286798   10.3026543371    6.0742489139
C        12.7136865840   11.4954502306    6.7700775936
H        12.1613057418   11.7367483325    7.6786942365
C        13.7015321987   12.3544389838    6.2856413196
H        13.9391250772   13.2637339894    6.8425361185
C        14.3744561175   12.0688705475    5.0823450663
H        15.1450437899   12.7424016098    4.7033644383
C        14.0312370273   10.9130036518    4.3681681228
H        14.5247107090   10.6950503290    3.4200178644
C        10.9302097196    9.1732311905    7.7112413711
H         9.8554753783    8.9967770712    7.8311974048
C        11.7136389231    8.9322329443    8.9111860463
C        13.1668422264    9.3725706122    9.0111390397
H        13.6699669928    8.8088066687    9.8110526148
H        13.2252229355   10.4466853246    9.2622628806
H        13.7173224650    9.2239865095    8.0753183684
C        10.9425901668    9.1248371752   10.2102487094
H         9.8863935232    8.8351598529   10.1055747467
H        10.9739682561   10.1904251350   10.5063135972
H        11.3858025786    8.5400526538   11.0299418987
C        12.1937980000    9.1808938422    2.1649705486
C        12.4666023104    8.4017049093    1.0228956571
H        12.9552381937    7.4336181930    1.1353770144
C        12.1296921731    8.8798219523   -0.2526928737
H        12.3582480292    8.2759311641   -1.1341715293
C        11.5111548465   10.1326563186   -0.3975623244
H        11.2511344453   10.5039349773   -1.3909311750
C        11.2300417723   10.9063167217    0.7413141733
H        10.7516877543   11.8826245571    0.6360713567
C        11.5657493786   10.4332737315    2.0188874068
H        11.3534492863   11.0382828631    2.9025930237
C        14.0558724458    7.4444619866    3.6356926035
C        15.1237387555    7.8649174023    2.8180973094
H        15.0719544917    8.8212180308    2.2957751599
C        16.2424909233    7.0365238129    2.6483807147
H        17.0703962819    7.3664812014    2.0166737581
C        16.2932595172    5.7819891720    3.2822450287
H        17.1619317378    5.1346935082    3.1414570279
C        15.2268551315    5.3638232131    4.0910068769
H        15.2536179196    4.4004810052    4.5988466628
C        14.1125815099    6.1970229951    4.2738717968
H        13.2989820807    5.8840128332    4.9256748951
Pd       11.0449917895    7.5763601610    5.6813164536
Pd       11.9192517961    6.8330350810    8.2311438103
C        10.2379780522    6.1613631653    9.2154625291
H        10.3258854934    5.0701018128    9.2673423429
H        10.1663083886    6.6167738578   10.2089713248
H         9.4284130188    6.4787979010    8.5432277513
C        12.9061365504    6.2002499726    9.9853364560
H        13.9713959793    6.3389830089    9.7573241429
H        12.5854619290    6.7986238624   10.8472770226
H        12.6692901317    5.1366496786   10.1225876600

100
8a3, Final energy is   -2157.16554556952     
P        10.6492453223    5.3785544769    5.4613544869
P        12.0827078787    8.7325382540    4.0776110996
N        12.8762251607    4.6796784568    7.5233591236
N        11.6248887015    9.3816468928    6.9652747620
C        10.5451933970    4.1543218727    6.8754884249
C        11.7137114357    3.9119296930    7.6595142729
C        11.6632778880    2.8449951170    8.5946650161
H        12.5622122657    2.6420706970    9.1793616480
C        10.4854272038    2.1281027121    8.8210360434
H        10.4721806011    1.3392927138    9.5770135334
C         9.3167304220    2.4374919668    8.1022402212
H         8.3892655766    1.8918872564    8.2848497739
C         9.3608926510    3.4369895653    7.1215801099
H         8.4725519213    3.6471018745    6.5249398288
C        14.0416332815    3.9847305783    7.2859191749
H        13.9045065622    2.9426084561    6.9629629225
C        15.3384728446    4.4218353431    7.3887173198
C        15.7433650188    5.7812891193    7.8860751999
H        15.7547765059    6.5473011557    7.0913090049
H        16.7541074797    5.7499815172    8.3321276135
H        15.0342671227    6.1488490392    8.6615009417
C        16.4619509024    3.4987197515    6.9783238955
H        16.0900480288    2.5034647879    6.6839203559
H        17.1926699783    3.3684784534    7.7999807114
H        17.0356911118    3.9061717498    6.1218155801
C         8.9611968057    5.3350692899    4.6359522259
C         8.5837605331    4.2756564006    3.7912508158
H         9.2786802640    3.4531519786    3.6131931391
C         7.3232700295    4.2884524795    3.1749785406
H         7.0329863156    3.4670244104    2.5164476854
C         6.4397118045    5.3572115704    3.4020502336
H         5.4608195351    5.3675374343    2.9180645834
C         6.8163151159    6.4139641748    4.2470770469
H         6.1329353591    7.2474800622    4.4222598761
C         8.0773323398    6.4058036699    4.8631166741
H         8.3845385790    7.2265821629    5.5150287211
C        11.7492446930    4.5733702227    4.1640589623
C        11.8876141164    5.2280873552    2.9261603577
H        11.3210284809    6.1378680189    2.7228117785
C        12.7678275042    4.7219978467    1.9618025473
H        12.8751974851    5.2371222098    1.0050216475
C        13.5204924268    3.5662835644    2.2303915642
H        14.2193773348    3.1829112440    1.4841900890
C        13.3704113787    2.9066682449    3.4593320928
H        13.9480096432    2.0051934474    3.6742192428
C        12.4771728756    3.4035568938    4.4222194292
H        12.3503930200    2.8883476983    5.3720067352
C        12.4215843047   10.3930599658    4.8848032661
C        12.2625447718   10.4239264893    6.2999813947
C        12.6688314254   11.6024865426    6.9841424122
H        12.5551643449   11.6381697183    8.0688865365
C        13.1672264770   12.6995420226    6.2799584407
H        13.4609330909   13.5967673148    6.8300466612
C        13.2811928830   12.6707991440    4.8750234533
H        13.6653476630   13.5354040311    4.3312937692
C        12.9064824712   11.5097664157    4.1859400909
H        12.9985523093   11.4590682451    3.0991433957
C        12.0257086297    8.9332200816    8.2164291479
H        11.2039402649    8.7363953163    8.9140422875
C        13.3463551049    8.7678519966    8.7009293167
C        14.5651215849    9.1807304813    7.8976990493
H        15.4377473632    8.5900458773    8.2145632868
H        14.7928545785   10.2498873743    8.0619665061
H        14.4131917633    9.0341762868    6.8200831420
C        13.5531234565    8.6753813714   10.2035782953
H        12.6353035597    8.3490348824   10.7162290925
H        13.8487381839    9.6630645168   10.6090469554
H        14.3602865529    7.9644662367   10.4426612239
C        11.4992315037    9.1455307703    2.3420631218
C        11.9157380923    8.3930784030    1.2261320242
H        12.6752913097    7.6204692233    1.3474272218
C        11.3644656473    8.6490547296   -0.0389078759
H        11.6970735364    8.0656704304   -0.9005117612
C        10.3953885534    9.6523789663   -0.1988662502
H         9.9680035718    9.8492544243   -1.1840564195
C         9.9770860794   10.4022935277    0.9142044504
H         9.2267590116   11.1870228706    0.7961791701
C        10.5217392180   10.1480610366    2.1807279467
H        10.2006866378   10.7319987693    3.0456565697
C        13.8062723487    7.9901006432    3.8175515244
C        14.7089700035    8.5793391553    2.9122339050
H        14.4149150057    9.4663684922    2.3491349171
C        15.9807476343    8.0181299489    2.7230937842
H        16.6762904518    8.4792132289    2.0182623521
C        16.3554960072    6.8671041898    3.4372351727
H        17.3427441005    6.4259240845    3.2826965164
C        15.4614086158    6.2889355034    4.3507092000
H        15.7303661965    5.3957121518    4.9146606522
C        14.1901659307    6.8502252969    4.5451918826
H        13.5093380744    6.3967177260    5.2638371913
Pd       11.1927503066    7.5932851578    6.0029398885
Pd       12.8016970185    6.7495200600    7.9555763353
C         8.6954991403    6.9732641334    8.4062246350
H         7.7561736749    7.4070581340    8.7903052550
H         9.2368976147    7.7651284180    7.8596381745
H         8.4371608775    6.1875110248    7.6810009906
C         9.5601099332    6.3954741447    9.5352200735
H         9.8167153079    7.1690909682   10.2790665670
H         9.0380596423    5.5775301770   10.0581771092
H        10.5002132683    5.9938480186    9.1272288988

100
8a4, Final energy is   -2157.11898514665     
P        10.9475224676    4.9021773138    4.6890688349
P        12.2052288211    8.2263283606    4.1486236803
N        11.6850066858    5.3724911886    7.5687091768
N        12.2736560939    8.3822193996    7.1019989728
C        10.5398728112    3.7604290488    6.0881860505
C        11.0509132932    4.1380533954    7.3560864769
C        10.8238584844    3.2293908335    8.4281121386
H        11.2117241267    3.4851630950    9.4135351729
C        10.0972311422    2.0534140222    8.2359498480
H         9.9294502046    1.3909893820    9.0883754685
C         9.5592811073    1.7216162491    6.9756667398
H         8.9808914364    0.8069361984    6.8377445198
C         9.7860892394    2.5887249085    5.9015554792
H         9.3974358032    2.3550420287    4.9073699770
C        12.7555052145    5.3469370321    8.4966178169
H        12.6414051194    5.9758537968    9.3827451156
C        13.8972463843    4.6386030263    8.3147017427
C        14.1601936147    3.8674495426    7.0426717553
H        13.7584673532    2.8389188406    7.0938527945
H        15.2432166312    3.7937930830    6.8470394713
H        13.6764327379    4.3644213347    6.1854829086
C        14.9584663420    4.5993061400    9.3842628018
H        14.6800856192    5.2162968372   10.2521216087
H        15.9281192312    4.9605428130    8.9941028600
H        15.1287422072    3.5641697501    9.7357995410
C         9.3110193371    5.3945277415    3.9270602529
C         8.8679120424    4.9218071651    2.6819100326
H         9.5006681949    4.2620929459    2.0867282708
C         7.6024190888    5.3070156254    2.2101435777
H         7.2542807809    4.9456150381    1.2402200731
C         6.7861058794    6.1472054847    2.9839747725
H         5.7998871242    6.4371687704    2.6146283653
C         7.2372712311    6.6148574026    4.2306349733
H         6.6088424432    7.2710380991    4.8362854153
C         8.5039122953    6.2477501940    4.7036341294
H         8.8764933613    6.6246291420    5.6637081197
C        11.9116789998    3.9473192106    3.4114448573
C        12.1533392273    4.5338698796    2.1528103611
H        11.6930156766    5.4892836440    1.8971680539
C        12.9994802595    3.8942934858    1.2357257329
H        13.1821987689    4.3519593167    0.2611635944
C        13.6132873651    2.6755998332    1.5724833826
H        14.2761658486    2.1821281022    0.8589489236
C        13.3743080025    2.0951020670    2.8286740717
H        13.8499514256    1.1488581050    3.0944003375
C        12.5222338768    2.7255868094    3.7490997174
H        12.3319553211    2.2822343572    4.7271093049
C        11.8850644693    9.7690199491    5.1102547093
C        12.0972045947    9.6340537725    6.5107694780
C        12.0853984501   10.8387648745    7.2708881021
H        12.2758974602   10.7848787455    8.3419259351
C        11.7900353573   12.0639124879    6.6705307454
H        11.7564554947   12.9611147719    7.2931019668
C        11.5225346683   12.1631425451    5.2894637668
H        11.2836884287   13.1258614992    4.8350338871
C        11.5848777690   11.0030270295    4.5088026041
H        11.4172139602   11.0444183776    3.4301036266
C        13.1279053072    8.3529842981    8.2346550176
H        12.6261964921    8.4386128619    9.2076054477
C        14.4662641542    8.1721333953    8.1904708923
C        15.2165038978    7.9372573201    6.9029855797
H        16.0315154418    7.2090950323    7.0576820760
H        15.6775203338    8.8667690132    6.5221943485
H        14.5499501584    7.5577708389    6.1155695984
C        15.2769707738    8.1789604433    9.4631791800
H        14.6413123396    8.3312573953   10.3504077549
H        16.0336939920    8.9850908834    9.4394690870
H        15.8278541219    7.2308360149    9.5876041108
C        11.1564498082    8.2834566984    2.6078959235
C        11.7084207857    8.0065689630    1.3436153638
H        12.7794483972    7.8216312515    1.2482396254
C        10.8767146881    7.9642600092    0.2132793387
H        11.3070861339    7.7486754514   -0.7670102061
C         9.4994944128    8.2029188912    0.3440920938
H         8.8524044826    8.1630592055   -0.5343210397
C         8.9547499111    8.4942791371    1.6057015578
H         7.8845561703    8.6699470220    1.7166508039
C         9.7781902111    8.5347110324    2.7386984708
H         9.3519487081    8.7510339051    3.7174292230
C        13.9828630426    8.2899631071    3.5611734397
C        14.7067133559    9.4925071400    3.5450522946
H        14.2161366950   10.4213738426    3.8402321145
C        16.0605396433    9.4802646444    3.1714631369
H        16.6291509124   10.4124458398    3.1687148160
C        16.6821373016    8.2744944789    2.8069636177
H        17.7364282155    8.2687324543    2.5230958264
C        15.9511589286    7.0738016059    2.8177441946
H        16.4318957567    6.1326511098    2.5425655561
C        14.6021884282    7.0778356133    3.2021904025
H        14.0363954338    6.1458227797    3.2440755729
Pd       11.9864378835    6.6321213020    5.8267056446
Pd       10.2037644424    7.2620029618    7.9139948466
C         9.0845809570    8.9717955181    8.0732398789
H         8.0214839838    8.7807504357    8.2899848381
H         9.5226797940    9.5825858539    8.8843328693
H         9.1823408414    9.5143782997    7.1152703847
C         8.5796313189    6.2046542273    8.5809205474
H         8.4353230698    6.4025676333    9.6577305592
H         7.6650311428    6.4944710716    8.0373584041
H         8.7971287562    5.1360669242    8.4128847137

100
8a5, Final energy is   -2157.11955874263     
P        10.6505489001    5.1730100867    4.8296803577
P        12.4594224118    8.1793280338    4.1083164054
N        11.6633930285    5.4566974901    7.6598864944
N        12.3715505836    8.6709414440    6.9975744819
C        10.6402638054    3.8276311191    6.1088829544
C        11.2519259246    4.1478332954    7.3477056696
C        11.3499053528    3.0922842789    8.2970128229
H        11.8290869497    3.2962497908    9.2541195621
C        10.8222803103    1.8269204317    8.0294491302
H        10.9055265405    1.0479064599    8.7910279585
C        10.1780965239    1.5461205096    6.8081881530
H         9.7638191030    0.5568986994    6.6077744313
C        10.0903478065    2.5620870823    5.8501511817
H         9.6179088902    2.3710947294    4.8838201528
C        12.8021620676    5.5496585238    8.5032946520
H        12.6478206463    6.0389502353    9.4679666329
C        14.0496252778    5.1454017347    8.1598008983
C        14.3786209700    4.5632068309    6.8059826851
H        14.4471391042    3.4599178486    6.8489860169
H        15.3539021195    4.9388534025    6.4507851579
H        13.6156574657    4.8273980217    6.0588664501
C        15.1947915999    5.2814731351    9.1315823079
H        14.8577247893    5.6579862685   10.1091754195
H        15.9587316104    5.9761651119    8.7361376984
H        15.6996125789    4.3103038018    9.2901548960
C         8.8750498928    5.5445773207    4.3619963529
C         8.2002503925    4.7966944433    3.3809897255
H         8.7218162400    4.0081172413    2.8369005323
C         6.8552526699    5.0775163301    3.0938459562
H         6.3328129748    4.4957138819    2.3314364342
C         6.1839898768    6.0982939129    3.7875740227
H         5.1367671947    6.3122135540    3.5639193305
C         6.8599235344    6.8374633045    4.7731322696
H         6.3449329216    7.6267815687    5.3239502890
C         8.2057702778    6.5654021868    5.0597721292
H         8.7305495014    7.1172504505    5.8443205286
C        11.4162541129    4.4161873183    3.2976084605
C        11.1396108109    4.9444958735    2.0216119804
H        10.3892071028    5.7244370367    1.8988369220
C        11.8464103348    4.4733528866    0.9046273370
H        11.6327647999    4.8960239293   -0.0785237738
C        12.8275644320    3.4798182450    1.0545359474
H        13.3777181236    3.1178195882    0.1835864551
C        13.0982211744    2.9504250779    2.3281187882
H        13.8558572642    2.1736087103    2.4501631806
C        12.3962628076    3.4166485719    3.4492036676
H        12.6052624555    3.0145443680    4.4411401928
C        12.5887717679    9.8481576464    4.8642607058
C        12.6475555749    9.8261220363    6.2934644386
C        12.9391724077   11.0815588933    6.9172023972
H        13.0147673013   11.1150601205    8.0032723996
C        13.0792955298   12.2467188850    6.1644067577
H        13.2734649208   13.1867039759    6.6874459216
C        12.9697682306   12.2440760578    4.7565631594
H        13.0806506017   13.1654398864    4.1832506114
C        12.7334065033   11.0248538768    4.1127108985
H        12.6746681010   10.9723681102    3.0223868519
C        12.7696084480    8.5713157395    8.3342832536
H        11.9717620968    8.3064743099    9.0422949789
C        14.0399123706    8.6915672753    8.7996285760
C        15.2150922911    8.8997146621    7.8776969456
H        16.1273955374    8.4516229289    8.3065483258
H        15.4177102116    9.9738448454    7.7076905262
H        15.0226423699    8.4433052283    6.8948787207
C        14.3143455035    8.6306024794   10.2810124417
H        13.4055109759    8.3776093801   10.8508483094
H        14.6927265233    9.5995094497   10.6584291399
H        15.0928031469    7.8805124152   10.5066626435
C        11.4235655912    8.2312534470    2.5619871908
C        11.9769053445    8.1059790314    1.2770576131
H        13.0575366334    8.0216677807    1.1587731498
C        11.1289232510    8.0589017610    0.1590395394
H        11.5566931225    7.9581455100   -0.8406627686
C         9.7361711773    8.1335818570    0.3265195643
H         9.0791015758    8.0823329706   -0.5439849638
C         9.1862032581    8.2707206275    1.6138281021
H         8.1049367888    8.3169305366    1.7520489246
C        10.0289365653    8.3219699872    2.7316937757
H         9.6092854244    8.3927544873    3.7348965065
C        14.1880353998    7.6597562929    3.6115783138
C        15.2915210863    8.4334267857    4.0153513558
H        15.1299495903    9.3852837250    4.5228079886
C        16.5934433704    7.9684513112    3.7711167420
H        17.4481934203    8.5680059554    4.0909378484
C        16.7957665190    6.7395849550    3.1220026200
H        17.8101059901    6.3797556369    2.9377011980
C        15.6909741839    5.9753553233    2.7102770674
H        15.8359407357    5.0195745169    2.2031488847
C        14.3874604305    6.4283830990    2.9582646454
H        13.5371263035    5.8242280010    2.6506107397
Pd       11.8092279759    6.8804062302    5.9249752840
Pd        9.8907008824    6.8222287992    8.1507866972
C         8.4177975338    8.2282263603    8.4044465634
H         8.2907602642    8.4557635018    9.4774627409
H         8.7537166156    9.1380120922    7.8688637672
H         7.4501027236    7.8944182511    7.9933317670
C         8.4823333042    5.4556506627    8.7227733894
H         8.0234668589    5.7610671934    9.6759262022
H         7.7156936889    5.3951460331    7.9341684255
H         9.0184807211    4.4982109088    8.8223539233
 
100
8a6, Final energy is   -2157.14176171093     
P        10.6082507896    4.9293746718    5.1372179352
P        12.3350024558    8.1098288949    4.2784590976
N        11.4315841824    4.5529703273    8.2740086103
N        12.0891980791    8.5985163453    7.1855335824
C        10.8028262032    3.3733747882    6.1622165170
C        11.3694753781    3.4230997315    7.4695013393
C        11.8295409787    2.1811259824    8.0085356547
H        12.3139720925    2.2044287051    8.9852423923
C        11.6165109575    0.9715682426    7.3532861054
H        11.9611472862    0.0457512189    7.8206183711
C        10.9415481968    0.9290521183    6.1152600977
H        10.7499357744   -0.0189010844    5.6100985990
C        10.5583193368    2.1370821614    5.5287756671
H        10.1073939869    2.1342890202    4.5345408947
C        12.5951926586    4.8432457736    8.9907968033
H        12.4354316840    5.1515028681   10.0304667081
C        13.8670516204    4.8312333083    8.4965496629
C        14.1664339387    4.6074562036    7.0347083762
H        14.2646026761    3.5341506705    6.7842545266
H        15.1088888189    5.1064502111    6.7536181033
H        13.3572953121    5.0194562346    6.4101348253
C        15.0453713030    5.0228492127    9.4161043162
H        14.7273385637    5.2609468780   10.4431469572
H        15.7007579729    5.8362074278    9.0544511309
H        15.6714943077    4.1102966754    9.4558303554
C         8.7991979930    5.1027110723    4.6415476668
C         8.1909039493    4.2733207603    3.6830906731
H         8.7763559126    3.5063058717    3.1745772273
C         6.8356009876    4.4521859368    3.3642819274
H         6.3652711622    3.8087771884    2.6176468130
C         6.0861538326    5.4554583314    4.0020508751
H         5.0319656804    5.5913930474    3.7517695346
C         6.6941073289    6.2821999591    4.9616022137
H         6.1177113302    7.0642052523    5.4607838921
C         8.0487085778    6.1051072700    5.2783827582
H         8.5451608667    6.7406720065    6.0119263222
C        11.4588814710    4.4250057748    3.5266005339
C        11.0290102620    4.9274093315    2.2840918607
H        10.1570982289    5.5756281542    2.2228648809
C        11.7288173437    4.5978151812    1.1118990681
H        11.3867930987    4.9999876734    0.1568620520
C        12.8618253303    3.7704591405    1.1708238059
H        13.4037735249    3.5166251302    0.2574213956
C        13.2974803526    3.2766575238    2.4121269881
H        14.1814944698    2.6385962263    2.4710876110
C        12.6025949778    3.6042484480    3.5852027085
H        12.9408636364    3.2178703428    4.5462711451
C        12.4130944353    9.7850652596    5.0707150534
C        12.4259356066    9.7537134879    6.4999794243
C        12.7176374547   10.9880960390    7.1556992095
H        12.7717318119   10.9947632316    8.2445837089
C        12.8912528603   12.1650280328    6.4267699834
H        13.0866869939   13.0947642787    6.9674580973
C        12.8105840091   12.1827528005    5.0173576189
H        12.9412823398   13.1122681730    4.4612248522
C        12.5837145485   10.9748169221    4.3462224468
H        12.5559410123   10.9441687934    3.2538964315
C        12.6007916046    8.3446238213    8.4561058290
H        11.8702254221    7.9441252758    9.1711059867
C        13.8966501491    8.4678302625    8.8612877919
C        15.0169777858    8.7970367860    7.9083764614
H        15.9560794143    8.3226218270    8.2423323937
H        15.1999377940    9.8864305270    7.8381574184
H        14.7816256174    8.4397136676    6.8950049543
C        14.2487481223    8.3049120104   10.3180933646
H        13.3863451902    7.9500244584   10.9058819522
H        14.5841235201    9.2648897922   10.7565792031
H        15.0813529059    7.5923119440   10.4483628671
C        11.2249508843    8.1844557985    2.7788767684
C        11.7230991938    8.2479233808    1.4676894575
H        12.7999187859    8.2995977384    1.3031603395
C        10.8323280874    8.2083437438    0.3825261356
H        11.2196220380    8.2503626910   -0.6377354824
C         9.4492476888    8.1086562722    0.6076709302
H         8.7606265692    8.0654620100   -0.2386997250
C         8.9518744372    8.0608362766    1.9223077896
H         7.8803007950    7.9666542286    2.1066843291
C         9.8383168981    8.0999459237    3.0063117966
H         9.4616580903    8.0250382192    4.0257842606
C        14.0638630997    7.7471609149    3.6660274744
C        15.1463585449    8.5429039476    4.0852906357
H        14.9621922059    9.4365258726    4.6824763984
C        16.4552210484    8.1755284845    3.7362332221
H        17.2938193722    8.7923545659    4.0662656607
C        16.6860729706    7.0241357667    2.9658008711
H        17.7063051885    6.7409190709    2.6986621472
C        15.6016456086    6.2369039398    2.5426642158
H        15.7676636726    5.3383092853    1.9452309452
C        14.2925184038    6.5917013087    2.8951819605
H        13.4570513481    5.9719296004    2.5801804041
Pd       11.4688922041    6.8950169247    6.1014687068
Pd       10.1410896932    6.1253816255    8.1897787196
C         8.7385685225    9.2801019195    6.7927449826
H         8.8478733027   10.3715795234    6.8937123286
H         9.5455237474    8.9247810415    6.1369481406
H         7.7681851076    9.0734765728    6.3119938902
C         8.8484559372    8.6049766392    8.1662720381
H         9.8440111558    8.7793735827    8.5954738429
H         8.0856035254    8.9563290416    8.8794459458
H         8.6491784028    7.4973818880    8.0663092391

92
8a7, Final energy is   -2077.35173729283     
P        10.5846432315    5.0377836376    4.9876872058
P        12.4928944362    8.1280721849    4.0528922969
N        11.5446065821    4.8840733963    8.0314698623
N        11.8694965966    8.8609324500    6.8597578654
C        10.9163763729    3.5277735470    6.0420781009
C        11.5245890733    3.6888901772    7.3212664085
C        12.0606229245    2.5151807643    7.9312815896
H        12.5677883201    2.6301432204    8.8896495973
C        11.8903607031    1.2552334049    7.3616964861
H        12.2877578464    0.3789904453    7.8799599862
C        11.1959241044    1.0992910703    6.1440905547
H        11.0449780412    0.1114525446    5.7060258474
C        10.7319121707    2.2441249526    5.4905103422
H        10.2685331907    2.1514416350    4.5067914000
C        12.6885262208    5.3067304376    8.6904379416
H        12.5275704886    5.7192175878    9.6921554592
C        13.9560324154    5.2746992770    8.1771184577
C        14.2352497526    4.9390636563    6.7342855140
H        14.4373581152    3.8610065926    6.5835022362
H        15.1153556076    5.4969660611    6.3727441683
H        13.3730506319    5.2088366092    6.1059423162
C        15.1468402438    5.5161601236    9.0662526235
H        14.8465335701    5.8434087225   10.0738714664
H        15.8217400800    6.2748292032    8.6309598404
H        15.7476269432    4.5924214599    9.1778503955
C         8.7439983156    5.1852339901    4.6098580607
C         8.0375505792    4.1915273842    3.9106244724
H         8.5559956293    3.3007443857    3.5537088871
C         6.6645260423    4.3494009705    3.6640714732
H         6.1178450431    3.5715379730    3.1268428789
C         5.9957205803    5.5038789907    4.1046791086
H         4.9283697084    5.6245598848    3.9086979050
C         6.7022997411    6.5037914284    4.7933989832
H         6.1903252624    7.4078017690    5.1304124215
C         8.0735650164    6.3431033325    5.0462258809
H         8.6443101632    7.1200508256    5.5665592705
C        11.3121577827    4.4961577885    3.3274637100
C        10.7756633007    4.9839199261    2.1218442487
H         9.8909476370    5.6182660205    2.1328496780
C        11.3773317096    4.6584361178    0.8963903980
H        10.9586154174    5.0600004720   -0.0279683935
C        12.5086925144    3.8261939487    0.8642790551
H        12.9720276818    3.5668028355   -0.0899538095
C        13.0408965305    3.3307863585    2.0659552237
H        13.9211394448    2.6849103761    2.0529828809
C        12.4560234663    3.6753077867    3.2935938117
H        12.8814667908    3.2996578805    4.2232233186
C        12.7354620415    9.8192061310    4.7799542098
C        12.4717985681    9.9073554283    6.1802651267
C        12.7904122441   11.1528326265    6.8041473640
H        12.6159111277   11.2512455800    7.8755158330
C        13.2913863991   12.2224054126    6.0632639548
H        13.5111884149   13.1618399562    6.5770369073
C        13.5115859330   12.1210895947    4.6726311053
H        13.9044595969   12.9660026602    4.1050835221
C        13.2282371080   10.9051397062    4.0393377308
H        13.4080396207   10.7846949022    2.9679683826
C        12.0907964165    8.6776810248    8.2242618701
H        11.1926657699    8.4010292961    8.7912534410
C        13.2853989272    8.7129551443    8.8838855336
C        14.6069077860    8.9453954233    8.1963316943
H        15.4137368499    8.4173556136    8.7304646347
H        14.8731769777   10.0192386144    8.1698051044
H        14.5833611739    8.5953109576    7.1537637840
C        13.3135189992    8.5681381217   10.3851707295
H        12.3173432653    8.3229829988   10.7880724300
H        13.6576937650    9.5003207233   10.8736116653
H        14.0206062630    7.7772704610   10.6934579375
C        11.5373096839    8.2798438764    2.4532043842
C        12.1557067478    8.3846662177    1.1957866322
H        13.2441901093    8.3917188998    1.1229744408
C        11.3665968311    8.4434120653    0.0355422905
H        11.8467739629    8.5154568801   -0.9426772555
C         9.9655723960    8.4068289792    0.1317712449
H         9.3557340873    8.4477236892   -0.7731847821
C         9.3491168113    8.3139540720    1.3919075756
H         8.2609872417    8.2739145678    1.4723494721
C        10.1341468919    8.2480759479    2.5511374874
H         9.6710363503    8.1276560414    3.5322391604
C        14.1844851362    7.4886091495    3.6032440088
C        15.3256621587    7.9943470615    4.2544148937
H        15.2297377415    8.8476366302    4.9273759167
C        16.5759995755    7.3996672135    4.0266011150
H        17.4610716183    7.7932349434    4.5309880212
C        16.6909374199    6.3055380582    3.1518634278
H        17.6649159150    5.8421485692    2.9812069007
C        15.5506487888    5.8090480623    2.4990766316
H        15.6272561691    4.9568784386    1.8210615543
C        14.2974752078    6.3951936241    2.7244869169
H        13.4135723005    6.0001378275    2.2272952987
Pd       11.3970011468    7.0696105904    5.8513142471
Pd        9.9445424408    6.1484146109    7.8487200304

100
8c, Final energy is   -2157.10095133397     
P        10.9724491782    4.3414940545    4.8882637990
P        12.2110550424    8.1330131273    3.9319901167
N        12.1113434176    5.2675317723    7.4409049645
N        11.0684027959    8.3477026506    6.7648199230
C        11.3695372881    3.2256631256    6.3044317284
C        11.9529513758    3.8923767176    7.4190099654
C        12.2750817577    3.0758617160    8.5479497193
H        12.7182548560    3.5554487101    9.4205836307
C        12.0149209693    1.7078388656    8.5404869710
H        12.2636615277    1.1202761824    9.4279180773
C        11.4266964639    1.0704938870    7.4244888934
H        11.2256846565   -0.0016626343    7.4353308872
C        11.0971074774    1.8470231799    6.3092017630
H        10.6303183861    1.3914967712    5.4322956780
C        13.1975925431    5.8553944625    8.0673778138
H        12.9704794233    6.8278472850    8.5041176004
C        14.4809601457    5.3919394526    8.1788538714
C        14.9881946805    4.1221332961    7.5475204365
H        14.9431206081    3.2617228517    8.2436178866
H        16.0400308440    4.2474743987    7.2408638526
H        14.3935598245    3.8476414092    6.6651828924
C        15.4603098796    6.1553714576    9.0381459523
H        15.0622549708    7.1418752722    9.3252650853
H        16.4172140950    6.3059349744    8.5063315367
H        15.7028312697    5.6039138781    9.9681432174
C         9.1941255575    4.0373020576    4.4117540290
C         8.8176623579    3.0843586775    3.4522922291
H         9.5797621357    2.5032925277    2.9298607598
C         7.4567538068    2.8999213809    3.1571986246
H         7.1596469834    2.1645477301    2.4067117374
C         6.4822485268    3.6575993766    3.8259831654
H         5.4254241969    3.5119458624    3.5935819376
C         6.8650830880    4.6102032592    4.7874996704
H         6.1094001283    5.2111467158    5.2969930285
C         8.2210588101    4.8073509073    5.0748229740
H         8.5452710079    5.5731467818    5.7822059918
C        12.0092859354    3.8725197601    3.4119341935
C        11.7112785821    4.4447447945    2.1591658463
H        10.7697283051    4.9831825654    2.0082258878
C        12.6139236412    4.3143694056    1.0950092839
H        12.3867354184    4.7785676253    0.1335477385
C        13.8096395409    3.5957966314    1.2732316543
H        14.5181540663    3.5028369483    0.4481155327
C        14.0870991022    2.9926436382    2.5111086643
H        15.0073573038    2.4209389079    2.6473272779
C        13.1902182366    3.1309828951    3.5831108196
H        13.4066916965    2.6812101133    4.5537150128
C        11.8754645642    9.6907368072    4.8723591332
C        11.3551626274    9.5721719435    6.2049399713
C        11.0447273440   10.8086976197    6.8621706585
H        10.5994089829   10.7607397523    7.8544840119
C        11.2623163759   12.0406723301    6.2549847824
H        10.9947244040   12.9503691731    6.7985702318
C        11.8149111997   12.1310462524    4.9600753346
H        12.0071422571   13.0991831207    4.4954149726
C        12.1089424918   10.9461706549    4.2809001813
H        12.5281081969   10.9829381666    3.2745664520
C        10.8115164173    8.2148907990    8.1313216216
H         9.9601933343    7.5641670308    8.3599163200
C        11.5577510057    8.6917748743    9.1673634230
C        12.8550661383    9.4376752133    8.9718924207
H        13.5744511378    9.1620940127    9.7627361801
H        12.7168357842   10.5338235796    9.0150826782
H        13.2982374804    9.2032469793    7.9931825062
C        11.1367639609    8.4209388531   10.5906790082
H        10.1943106925    7.8524862306   10.6356707943
H        11.0006086724    9.3604972013   11.1586924745
H        11.9169856906    7.8437468494   11.1221382549
C        12.5286491550    8.6402988655    2.1301329223
C        13.7183034047    8.3093376066    1.4591434206
H        14.5414244194    7.8432619810    1.9992233683
C        13.8498814476    8.5750045496    0.0860730938
H        14.7776417896    8.3099483588   -0.4257440814
C        12.8003611810    9.1805834908   -0.6217631500
H        12.9033412070    9.3825074099   -1.6899337675
C        11.6174526686    9.5315546741    0.0510910285
H        10.7985070327   10.0110185471   -0.4891708205
C        11.4764047868    9.2588114127    1.4189447470
H        10.5505239418    9.5116539662    1.9356832503
C        13.9019235075    7.5243147703    4.5225108973
C        14.6133702249    8.2567083857    5.4868895846
H        14.2029195498    9.1955032424    5.8585682899
C        15.8355646119    7.7689826922    5.9711112349
H        16.3783487444    8.3329646780    6.7315447723
C        16.3540074169    6.5592567583    5.4847890923
H        17.3022410809    6.1772705538    5.8679360662
C        15.6467555960    5.8345536009    4.5125827572
H        16.0380925598    4.8884488135    4.1339227162
C        14.4195002605    6.3116469360    4.0327547254
H        13.8687534832    5.7415637562    3.2887891087
Pd       11.3536134819    6.4577634826    5.7941854486
Pd       10.0202412644    7.0597381342    3.2808057426
C         8.4053796694    6.6971242225    2.0141011753
H         7.8814247020    7.6269400304    1.7472417803
H         8.8508334817    6.2442539051    1.1078806944
H         7.7134896068    5.9947583244    2.4988273219
C         8.6843061107    8.3305506396    4.2336135574
H         8.6439812668    9.2641438836    3.6536550870
H         7.6962783500    7.8557296271    4.2854437717
H         9.1312933328    8.4793198311    5.2245324308

100
TS-8a1, Final energy is   -2157.09112661437     
P        10.4985230005    5.3542714392    5.1400828786
P        12.1877153566    8.5461560650    3.9816052202
N        12.3549817606    4.8759237329    7.3838854787
N        11.5073824131    9.3500016718    6.8272006499
C        10.2539053741    4.0506636349    6.4592317993
C        11.2652329367    3.9840586056    7.4538680754
C        11.1165895706    3.0278137681    8.4868445765
H        11.8790776476    2.9890315163    9.2664366888
C        10.0046938322    2.1784313064    8.5294648105
H         9.9087154528    1.4562557544    9.3436199177
C         9.0043226462    2.2670598295    7.5456063991
H         8.1325003404    1.6113549099    7.5812938560
C         9.1307398854    3.2097056138    6.5143333381
H         8.3588616990    3.2885212596    5.7476940391
C        13.5951689041    4.2723391638    7.5484607768
H        13.5796721995    3.1749747469    7.6137286294
C        14.8339840720    4.8504843364    7.5557730996
C        15.1082670160    6.3256632819    7.5228303705
H        15.9569424038    6.5524533704    6.8546132111
H        15.3706232514    6.7035350844    8.5269360645
H        14.2378879164    6.8997190341    7.1771232200
C        16.0588585566    3.9723164441    7.6567195662
H        15.8045717121    2.8996558314    7.6528301612
H        16.6299077099    4.1822606216    8.5822305403
H        16.7546903603    4.1678923666    6.8173964194
C         8.8823337288    5.4266462621    4.1841671225
C         8.4618735290    4.3728554983    3.3518884615
H         9.0879894583    3.4850887574    3.2481329748
C         7.2490567146    4.4746814582    2.6537923620
H         6.9231948790    3.6557316614    2.0089136860
C         6.4600854325    5.6313291681    2.7790860586
H         5.5191970684    5.7104177645    2.2305195901
C         6.8858845151    6.6884601589    3.5997183045
H         6.2815229634    7.5934625665    3.6884289003
C         8.0988003214    6.5882193853    4.2996521426
H         8.4573084996    7.4098026343    4.9249647858
C        11.6619432856    4.5625643762    3.8976876267
C        11.7306426038    5.1307199440    2.6146069040
H        11.0575313460    5.9485717860    2.3531969272
C        12.6684505873    4.6557069408    1.6895668670
H        12.7252998637    5.1026463357    0.6947019408
C        13.5427998158    3.6156125935    2.0463642107
H        14.2838181129    3.2553730386    1.3302590303
C        13.4598690878    3.0386641425    3.3230706365
H        14.1331815536    2.2255608466    3.6023735213
C        12.5184420875    3.5094351092    4.2515777685
H        12.4611652134    3.0779625455    5.2495990876
C        12.6967213660   10.1390133703    4.8413188438
C        12.3405374311   10.2756187437    6.2161407835
C        12.7550337895   11.4673560673    6.8794318457
H        12.4730051355   11.6023620000    7.9241484088
C        13.4816120502   12.4507799379    6.2080573786
H        13.7802771202   13.3523455841    6.7486471568
C        13.8176330665   12.3049288665    4.8475529352
H        14.3807461300   13.0802431559    4.3255423157
C        13.4139800675   11.1446547264    4.1745773837
H        13.6566124164   11.0111739512    3.1184268467
C        11.4818676331    9.1286004439    8.1912196821
H        10.4764759956    9.1023983226    8.6234818843
C        12.5523648066    9.0115702254    9.1078328864
C        13.9911902776    9.2585765346    8.7224018725
H        14.6613491275    8.6262562354    9.3246122925
H        14.2574047606   10.3138922002    8.9191242406
H        14.1774927741    9.0652767646    7.6601096636
C        12.2387371251    9.1876940759   10.5799971413
H        11.1912825776    8.9312764963   10.8030132592
H        12.4082258356   10.2408147519   10.8765402955
H        12.8934572279    8.5623222041   11.2054176045
C        11.5736221916    9.1097043318    2.2977464596
C        11.7877192597    8.3352142321    1.1402758074
H        12.4184936247    7.4481633613    1.1923077491
C        11.2076864580    8.7185518834   -0.0786173429
H        11.3847383252    8.1172387997   -0.9732905316
C        10.4115824640    9.8731832140   -0.1514110587
H         9.9616689147   10.1693742194   -1.1012061019
C        10.1966984548   10.6461018752    1.0026305006
H         9.5833059902   11.5481471513    0.9517407671
C        10.7720288463   10.2666823924    2.2237244997
H        10.6134876918   10.8692947867    3.1202242148
C        13.7999628963    7.6385262002    3.6251226421
C        14.6820170307    8.0718245194    2.6179715058
H        14.4209433195    8.9315131974    1.9991559988
C        15.8888023230    7.3898131612    2.4034020249
H        16.5728236525    7.7305252680    1.6227973717
C        16.2167329597    6.2746007465    3.1937515842
H        17.1548888700    5.7417064102    3.0233993523
C        15.3374180137    5.8471091955    4.1998974532
H        15.5688650426    4.9795719725    4.8181057248
C        14.1317240783    6.5283656466    4.4189492507
H        13.4543788782    6.1911603649    5.2021849949
Pd       11.1089059973    7.5058288301    5.8849600774
Pd       11.9632800549    6.8141058591    8.3363408873
C         9.7579161194    6.6794097110    8.3651291836
H         9.4841845976    5.6718553865    8.0502681950
H         9.6981354319    6.8159636406    9.4554715302
H         9.1708250412    7.4445296010    7.8462695693
C        13.0003149734    6.1894481125   10.1009964366
H        13.9340491382    6.7577813459   10.2167018139
H        12.3207059147    6.3877607386   10.9436896329
H        13.2078800460    5.1187328246    9.9786363896

100
TS-8a2, Final energy is   -2157.08070659042     
P        10.3959513157    5.3703930288    5.1917969606
P        12.5673105341    8.4549285162    3.8784800034
N        12.5153389758    5.0517308194    7.2059165525
N        11.3887915449    9.4770040753    6.4416489912
C        10.4132336856    4.0610745293    6.5408095308
C        11.5833945218    4.0272385258    7.3550810644
C        11.7033557474    2.9523410207    8.2762837499
H        12.5871190131    2.9064326310    8.9148934585
C        10.6932304922    1.9875258464    8.3985280945
H        10.8089262342    1.1818364537    9.1281598414
C         9.5337227554    2.0576632063    7.6107495406
H         8.7421445194    1.3137156106    7.7156493688
C         9.4094371522    3.0957828050    6.6672917131
H         8.5296721153    3.1437841185    6.0230112936
C        13.8531338702    4.7359539582    7.3656330900
H        14.0834650868    3.6650626196    7.4718118455
C        14.9232548120    5.5843263345    7.3153086121
C        14.8370699521    7.0768087878    7.1264766259
H        15.5564339198    7.4093504693    6.3575619128
H        15.0819183331    7.6255919021    8.0560785583
H        13.8356669401    7.3999657963    6.7995384294
C        16.3236112678    5.0321995680    7.4279370679
H        16.3231226140    3.9365566274    7.5541433538
H        16.8686594814    5.4715279595    8.2868872333
H        16.9186016934    5.2758438210    6.5257980452
C         8.6211466157    5.3948768559    4.5786958978
C         8.1200152929    4.4220752960    3.6942256999
H         8.7767174482    3.6257413314    3.3394010320
C         6.7855948273    4.4887094491    3.2621165859
H         6.4006324818    3.7348543690    2.5717924374
C         5.9504472645    5.5237874868    3.7140233664
H         4.9137193333    5.5762439449    3.3750073839
C         6.4513689753    6.4975298991    4.5946601185
H         5.8066072421    7.3090075296    4.9390823015
C         7.7861265403    6.4362673928    5.0232840932
H         8.1963980663    7.2002233451    5.6901055267
C        11.3275343614    4.5478090297    3.7762832827
C        11.3814102517    5.2224912510    2.5418056506
H        10.8452315142    6.1645882015    2.4090207409
C        12.1439511689    4.6983744662    1.4900882213
H        12.1815614837    5.2260251889    0.5347843129
C        12.8677080856    3.5070695037    1.6685707990
H        13.4768289114    3.1093956936    0.8543546484
C        12.8149076522    2.8377201010    2.8997352811
H        13.3793531174    1.9141111845    3.0456685206
C        12.0409457972    3.3522742660    3.9535790749
H        12.0032398658    2.8349127772    4.9124959455
C        13.1654944852    9.9627688124    4.8567097712
C        12.4872388836   10.2451345559    6.0795874056
C        12.8465277406   11.4264839679    6.7832871596
H        12.2970960218   11.6787388421    7.6903275926
C        13.8592791884   12.2618640823    6.3081182023
H        14.1165313535   13.1613359886    6.8723604267
C        14.5368463063   11.9653372821    5.1100075985
H        15.3317899581   12.6174891744    4.7444989341
C        14.1678152259   10.8234223305    4.3849475299
H        14.6676718330   10.5927387108    3.4426014637
C        10.9266588158    9.1943756398    7.6940679170
H         9.8405040690    9.0554194468    7.7345450096
C        11.6005513770    9.0057223873    8.9418940939
C        13.0466769455    9.4149150527    9.1608464307
H        13.4882716776    8.8159047568    9.9715468073
H        13.1002376199   10.4767974884    9.4630855416
H        13.6550908311    9.2916521550    8.2595358243
C        10.7301061425    9.1176616210   10.1863494719
H         9.7067440805    8.7582919963    9.9963070606
H        10.6717716570   10.1710792388   10.5194256664
H        11.1544917548    8.5326686990   11.0159514977
C        12.1707409100    9.1861672212    2.1895588577
C        12.3325465505    8.4209294166    1.0170536274
H        12.7984030726    7.4367334218    1.0734614156
C        11.9135515229    8.9334547861   -0.2202312472
H        12.0530064058    8.3391144229   -1.1263934479
C        11.3227225748   10.2054518922   -0.2960918536
H        10.9960653587   10.6013926116   -1.2598404476
C        11.1544238976   10.9661217411    0.8734110412
H        10.6985239324   11.9573554813    0.8218793859
C        11.5730919278   10.4594721334    2.1125626836
H        11.4447607661   11.0517478577    3.0204060008
C        14.0709267004    7.3759244436    3.5473426804
C        15.0778842951    7.7491656720    2.6361069147
H        14.9991903184    8.6902858604    2.0897398042
C        16.1649748145    6.8922250095    2.4088051889
H        16.9451933984    7.1820518347    1.7012780665
C        16.2470483119    5.6630976809    3.0867437923
H        17.0921439523    4.9955804501    2.9035600566
C        15.2450650289    5.2972022928    3.9976743690
H        15.2990924638    4.3534524581    4.5397337694
C        14.1565317580    6.1510615579    4.2267797294
H        13.3831941183    5.8674862608    4.9376979236
Pd       11.1498844511    7.5516334406    5.6692133251
Pd       11.7657296594    6.8787743713    8.2374310859
C        10.6955590831    5.9102321619    9.9229736292
H        10.5876145366    6.1970296598   10.9728883114
H         9.8593189268    6.3633601148    9.3574300736
H        10.6989577263    4.8262996869    9.7827164989
C        12.7003505546    6.2049544662   10.1571039593
H        12.6698410825    6.9421653098   10.9639803489
H        12.7540030386    5.1795940700   10.5336257500
H        13.5842500197    6.3659523891    9.5171414429

100
TS-8a5, Final energy is   -2157.08548524451     
P        10.5764915615    5.1315394801    4.9610904848
P        12.4778045160    8.1394532355    4.1938501412
N        11.6089896309    5.1773461157    7.8788398445
N        12.1541907441    8.7542932242    7.0577985184
C        10.7094608292    3.6869703557    6.1248612111
C        11.3781533816    3.9043353663    7.3634014939
C        11.7661877029    2.7361442796    8.0848939971
H        12.3279111763    2.8713027442    9.0093870428
C        11.4062103684    1.4610404042    7.6510825982
H        11.7001046817    0.5953093043    8.2500636271
C        10.6562789605    1.2745421120    6.4697476957
H        10.3584640378    0.2760667370    6.1460656066
C        10.3287158144    2.3993295033    5.7062256483
H         9.8051090908    2.2824970299    4.7547576578
C        12.8039929159    5.4272574290    8.5637133686
H        12.7081179119    5.9185408937    9.5358369010
C        14.0483539478    5.1601835932    8.0789837892
C        14.2736218089    4.6481716818    6.6777805480
H        14.3011063762    3.5423999242    6.6376266944
H        15.2310252919    5.0222637962    6.2768926431
H        13.4632577541    4.9818961264    6.0112162164
C        15.2696741468    5.3538037071    8.9400718181
H        15.0096910789    5.7540678940    9.9318948069
H        15.9863242072    6.0449409490    8.4589552819
H        15.8082353977    4.3982629935    9.0909509708
C         8.7809402257    5.3631434651    4.4616068961
C         8.1456629919    4.5309254765    3.5234361330
H         8.7054099964    3.7326815160    3.0342264399
C         6.7955082996    4.7458378029    3.2046304110
H         6.3018669556    4.1003452384    2.4750097550
C         6.0806951752    5.7866730310    3.8216363569
H         5.0306121333    5.9503710499    3.5707095062
C         6.7177654300    6.6153765176    4.7610109883
H         6.1674043531    7.4264960727    5.2429520859
C         8.0672152114    6.4039974178    5.0784256018
H         8.5857269968    7.0244262802    5.8094953070
C        11.3948737067    4.4783049878    3.3947160614
C        11.0416361126    4.9817916827    2.1282484026
H        10.2402986760    5.7123113912    2.0287998825
C        11.7340041844    4.5518698581    0.9852485621
H        11.4553515187    4.9554351468    0.0103120787
C        12.7799089330    3.6217924154    1.0982274966
H        13.3168877730    3.2896707182    0.2072192052
C        13.1324418785    3.1201597109    2.3622845136
H        13.9436953286    2.3957823368    2.4596803264
C        12.4451029645    3.5468099668    3.5076764631
H        12.7166029868    3.1571602344    4.4883505803
C        12.6519173100    9.8308363825    4.9201023003
C        12.5797924740    9.8618632807    6.3457220266
C        12.9048975990   11.1107166616    6.9604734771
H        12.8917518401   11.1688866426    8.0485408422
C        13.2028687963   12.2351962749    6.1914174030
H        13.4238783114   13.1760650979    6.7022229295
C        13.2195210143   12.1888407681    4.7801623502
H        13.4516271085   13.0783655352    4.1927303388
C        12.9492792963   10.9672054578    4.1523613101
H        12.9845456772   10.8795919682    3.0633234493
C        12.5255202922    8.5912414740    8.3905393753
H        11.7070216615    8.3019707394    9.0633799882
C        13.7891129295    8.6730648519    8.8907783007
C        14.9939619066    8.8730267960    8.0073791603
H        15.8809813542    8.3899051661    8.4498256266
H        15.2305343621    9.9446194439    7.8634282746
H        14.8155698234    8.4422543890    7.0104098607
C        14.0192831200    8.5847729455   10.3782679053
H        13.0941869883    8.3183421123   10.9151679088
H        14.3826198336    9.5472106930   10.7873826287
H        14.7934603802    7.8335801478   10.6148928798
C        11.4156646199    8.2174065770    2.6614788074
C        11.9408639664    8.1630694040    1.3604812322
H        13.0201668530    8.1101385217    1.2140994100
C        11.0683874992    8.1396645679    0.2601006460
H        11.4754913512    8.0890818883   -0.7519926169
C         9.6784611033    8.1735171886    0.4600229903
H         9.0032342999    8.1413435628   -0.3974913283
C         9.1554508942    8.2428557378    1.7639233349
H         8.0765569285    8.2547400485    1.9279865292
C        10.0229180404    8.2659408758    2.8634274191
H         9.6273289055    8.2775356326    3.8793654023
C        14.1853646904    7.5999078427    3.6635930455
C        15.3160494811    8.2894093440    4.1403336906
H        15.1883251515    9.2023976478    4.7230014274
C        16.5996069534    7.7936345589    3.8633207134
H        17.4755371151    8.3272039271    4.2381107230
C        16.7574314079    6.6191594038    3.1086938681
H        17.7578537397    6.2347428005    2.8993478983
C        15.6263072565    5.9419179175    2.6233518075
H        15.7360907984    5.0294824120    2.0343410472
C        14.3404429859    6.4260195899    2.9022438461
H        13.4664475145    5.8943191899    2.5345300773
Pd       11.5244563906    7.0136577135    6.0104330894
Pd        9.9188692384    6.4069116554    8.1242104376
C         8.7990605852    8.3433987443    8.0647381510
H         8.5246404689    8.9624942762    8.9261244339
H         9.8182984101    8.6315268936    7.7440416678
H         8.1139479934    8.5269101968    7.2302682211
C         7.9073323690    6.7844885375    8.8657820114
H         7.9665138051    6.9802239118    9.9439319009
H         6.9543531441    7.1475425190    8.4673575426
H         7.9221287961    5.6864788869    8.6694425782

100
8b1, Final energy is   -2157.12700055023
P        10.3907172924    5.5006735790    5.0185848355
P        12.2300832899    8.6247994852    4.1477111274
N        12.6287111301    4.9595933555    7.0224497826
N        11.3185287638    9.4108530819    6.9169827551
C        10.3479821517    4.2746681609    6.4254478684
C        11.4861986856    4.1822459482    7.2771228579
C        11.3992994405    3.3249841724    8.4047155161
H        12.2782143372    3.2391790212    9.0432981350
C        10.2328824562    2.6133732305    8.6878559580
H        10.1922210997    1.9714132759    9.5709608362
C         9.1092002122    2.7273006293    7.8470351497
H         8.1937637671    2.1743170225    8.0647773758
C         9.1718316002    3.5613314651    6.7233193828
H         8.3033469282    3.6552768543    6.0708876821
C        13.8966334029    4.3822277227    7.0561343099
H        14.6671781570    5.1494195326    7.1605886618
C        14.3579530844    3.1040305224    6.8933153701
C        13.5657158519    1.8328170798    6.6768877393
H        13.6542507860    1.1570343208    7.5501549002
H        13.9775844970    1.2763744961    5.8129973097
H        12.4955531688    1.9898738145    6.5018967515
C        15.8576473487    2.8814455124    6.8987091467
H        16.4150313226    3.8184534409    7.0616915451
H        16.2027571407    2.4375159843    5.9433113367
H        16.1571204445    2.1698756340    7.6926870789
C         8.7497324619    5.3481208690    4.1235421295
C         8.3995653492    4.1642986464    3.4473105529
H         9.0805642461    3.3112493098    3.4593413831
C         7.1842156474    4.0922023811    2.7514540718
H         6.9115969959    3.1732448959    2.2283586165
C         6.3240711885    5.2039106349    2.7199572417
H         5.3806450036    5.1468083403    2.1730749963
C         6.6805078800    6.3889645796    3.3830544723
H         6.0182548041    7.2565625573    3.3523579058
C         7.8945598444    6.4626186141    4.0849092291
H         8.1923047671    7.3771362895    4.6028266622
C        11.5970639648    4.8960381774    3.7193792045
C        11.5774552078    5.5229013557    2.4613721986
H        10.8518453459    6.3096602512    2.2499108339
C        12.5064643821    5.1441251128    1.4823868956
H        12.4881443197    5.6350281748    0.5077184210
C        13.4568498447    4.1463073302    1.7562241155
H        14.1886904945    3.8651819668    0.9963716658
C        13.4603178794    3.5131273084    3.0079512846
H        14.1902276106    2.7331998001    3.2328557665
C        12.5270416528    3.8831721111    3.9873980514
H        12.5414883295    3.4049110882    4.9583480745
C        12.4647491887   10.3103093101    4.9312395948
C        12.0529442283   10.4212018911    6.2836480424
C        12.3234233414   11.6432172578    6.9567397366
H        12.0102551424   11.7413239357    7.9971711243
C        12.9517452839   12.7012293721    6.2960467513
H        13.1376639269   13.6325210135    6.8361157777
C        13.3245842569   12.5883836698    4.9424341896
H        13.7957935420   13.4251074035    4.4241199842
C        13.0783608703   11.3849516915    4.2686217822
H        13.3567935289   11.2773092857    3.2182544789
C        11.6271490098    9.0308195037    8.2047542712
H        10.7617061169    8.7553774318    8.8153090620
C        12.8905638013    8.9782786274    8.8452259713
C        14.1878912851    9.4165337872    8.1903234129
H        15.0277553701    8.8745948861    8.6542565555
H        14.3565848923   10.5009789524    8.3294720856
H        14.1945693432    9.2120809210    7.1123523263
C        12.8866222170    9.0682186943   10.3600705891
H        11.9469872308    8.6841135049   10.7871406301
H        12.9957294365   10.1265577853   10.6648150488
H        13.7253633358    8.5100155820   10.8018342438
C        11.5903587574    9.0458931037    2.4352536339
C        12.1482176436    8.5118179991    1.2612119426
H        13.0218910594    7.8649986406    1.3230751790
C        11.5661242165    8.7969957620    0.0148600423
H        12.0046002639    8.3778498346   -0.8935846534
C        10.4303811039    9.6173802231   -0.0643409549
H         9.9781392089    9.8355189887   -1.0338667331
C         9.8796624610   10.1621013710    1.1088920305
H         9.0013111290   10.8085065384    1.0538716120
C        10.4564935912    9.8797269088    2.3548956047
H        10.0360827707   10.3112457297    3.2658529816
C        13.9491415409    7.9158020052    3.9169517732
C        14.9033333632    8.5102568872    3.0702973832
H        14.6541388900    9.4149267805    2.5140243842
C        16.1713593767    7.9272761628    2.9359077482
H        16.9119990985    8.3859066290    2.2771032333
C        16.4862338165    6.7563605770    3.6480641047
H        17.4728118530    6.3010812681    3.5364065705
C        15.5364473399    6.1747367121    4.5013889873
H        15.7657095557    5.2637169100    5.0546548381
C        14.2651713044    6.7541048253    4.6398527500
H        13.5232103607    6.3070716493    5.3007941596
Pd       10.7380600468    7.6683532122    5.8310874504
Pd       12.5183992907    6.8720703041    7.9871469785
C         9.2826128667    7.1876462766    7.2866347856
H         9.7449535170    6.5361768935    8.0416219093
H         8.9703006073    8.1508453682    7.7157115690
H         8.4313721597    6.6742452021    6.8179368834
C        13.4670492473    6.1264760458    9.6676026930
H        14.4258820009    6.6560118200    9.7849650470
H        12.8155933712    6.3060757155   10.5369143025
H        13.6327392597    5.0530020121    9.5042669196

100
8b2, Final energy is   -2157.09766127503
P        10.2252423498    5.4634959280    5.1502961328
P        12.0147305018    8.7784509106    3.9037802563
N        12.4723265893    4.7236629334    6.9445592393
N        11.0365044222    9.5484191619    6.6702537224
C        10.1712330241    4.1295230769    6.4728925969
C        11.3605531873    3.9236923557    7.2224927156
C        11.3267966104    2.9791869989    8.2782211225
H        12.2442332499    2.8162157107    8.8456132062
C        10.1567985454    2.2708906216    8.5751890376
H        10.1555481561    1.5523623969    9.3985469368
C         8.9866279970    2.4860195239    7.8271332849
H         8.0718832030    1.9365131277    8.0568813044
C         9.0016604661    3.4160398810    6.7733024133
H         8.0999170722    3.5836049837    6.1822859567
C        13.7583167698    4.2059902742    6.9696339862
H        14.4957657187    5.0036937934    7.0915224337
C        14.2915565972    2.9623576934    6.7569779716
C        13.5701095927    1.6683865654    6.4598103807
H        13.8053696261    0.9051545791    7.2275236674
H        13.9196453541    1.2504684606    5.4957440005
H        12.4795873626    1.7590162477    6.4181516065
C        15.8008122128    2.8235723552    6.7500178549
H        16.3066045681    3.7790794792    6.9665708959
H        16.1681015501    2.4563308248    5.7708700138
H        16.1399856489    2.0848466697    7.5022932821
C         8.5059515509    5.4261944038    4.3939318338
C         8.1362837234    4.4644159301    3.4364339415
H         8.8624612459    3.7154660171    3.1156056875
C         6.8447992949    4.4846060515    2.8869394009
H         6.5615524472    3.7417113343    2.1380988912
C         5.9209196721    5.4605512440    3.2967066068
H         4.9181545750    5.4775960621    2.8644181572
C         6.2881948515    6.4189327062    4.2559969507
H         5.5734005172    7.1821184191    4.5710557224
C         7.5805276261    6.4032800560    4.8036117685
H         7.8881587975    7.1536456212    5.5380142077
C        11.3108190007    4.8012880369    3.7659961405
C        11.3657847189    5.5381327971    2.5676118012
H        10.7243658143    6.4099168707    2.4344048242
C        12.2681207759    5.1710164053    1.5596978905
H        12.3083755438    5.7556205927    0.6391911781
C        13.1334939927    4.0799341602    1.7517760308
H        13.8528958488    3.8089293184    0.9760144917
C        13.0711083738    3.3419485711    2.9437432880
H        13.7381755327    2.4926295606    3.1047290832
C        12.1501355122    3.6926256513    3.9433338491
H        12.1045828737    3.1224886988    4.8647021527
C        12.1448602378   10.4854339862    4.6852364296
C        11.7639425258   10.5709230842    6.0497174111
C        12.0107708533   11.7840360300    6.7432028791
H        11.7156456653   11.8496577767    7.7921697129
C        12.5727854699   12.8806029369    6.0844450309
H        12.7418001177   13.8079757756    6.6364966263
C        12.8991457754   12.8053052235    4.7169758840
H        13.3214603121   13.6685883725    4.1995550366
C        12.6848571702   11.6031947445    4.0278599164
H        12.9452700588   11.5200321696    2.9708271397
C        11.3130560477    9.0737382860    7.9013873806
H        10.4444270280    8.7623451001    8.4901296566
C        12.6094624485    8.8755426777    8.5212709157
C        13.8716866745    9.2943745708    7.7751762655
H        14.7507294426    8.8105570370    8.2283966381
H        14.0153276414   10.3881407414    7.8321422641
H        13.8316460964    9.0293381755    6.7082501124
C        12.6745860567    9.1256092722   10.0190680235
H        11.7768073931    8.7645651545   10.5426581326
H        12.7483655469   10.2146551974   10.2009357372
H        13.5607669801    8.6549471529   10.4670441067
C        11.9534925228    9.1549432871    2.0562539258
C        12.8342131463    8.5464901208    1.1419544812
H        13.6369707677    7.9061104962    1.5078384317
C        12.6775519358    8.7641782538   -0.2365651536
H        13.3708110807    8.2945534902   -0.9384622307
C        11.6431627015    9.5863077690   -0.7113889210
H        11.5234578103    9.7537637411   -1.7836359040
C        10.7603383000   10.1916253242    0.2001072870
H         9.9539098711   10.8337472156   -0.1608485084
C        10.9095866583    9.9727640668    1.5766297560
H        10.2189703169   10.4401852432    2.2827681648
C        13.7855055398    8.1354471820    4.1459241311
C        14.8879255330    8.9460158866    3.8166449478
H        14.7246889993    9.9564956206    3.4409176474
C        16.1937110586    8.4627195035    3.9864878066
H        17.0450125183    9.0998007097    3.7363339904
C        16.4023505951    7.1610226254    4.4742303618
H        17.4186967459    6.7791404968    4.5949380177
C        15.3040556468    6.3523729637    4.8027695401
H        15.4527588206    5.3354882366    5.1650636156
C        13.9933645284    6.8398797716    4.6517112749
H        13.1483832878    6.2142330364    4.9316055131
Pd       10.7628375709    7.6672892650    5.7670730001
Pd       12.4160921312    6.7511106288    7.8957835787
C        10.9881094663    6.1672565578    9.2558800861
H        10.8521100049    6.9745473105    9.9846348678
H        10.1142276730    6.0163124099    8.6089410404
H        11.3186945191    5.2333532268    9.7234181015
C        13.8113297829    6.2071556474    9.3869243450
H        14.7498672352    6.7225923634    9.1273507219
H        13.4481624633    6.5195496409   10.3735815742
H        13.9231685612    5.1171513810    9.3286392922 

100
8b3, Final energy is   -2157.15107004049     
P        10.2124002745    5.4777286913    5.0680644073
P        11.9301673733    8.7976348389    3.9280738840
N        12.1573787117    4.8663766451    7.3975882349
N        11.0201434288    9.4877862097    6.6847006218
C         9.9652285367    4.2441728009    6.4666225598
C        10.9976955871    4.0831086868    7.4365255856
C        10.7806326160    3.1559159064    8.4876728455
H        11.5763968973    3.0285160445    9.2224426553
C         9.5863337811    2.4393556667    8.5879777122
H         9.4419570319    1.7466861612    9.4204992112
C         8.5660403791    2.6205877184    7.6353756114
H         7.6287136137    2.0669266293    7.7127248157
C         8.7617470059    3.5225566380    6.5817510311
H         7.9780687211    3.6627656355    5.8365704913
C        13.4274846766    4.3462066211    7.2768873165
H        14.1731623351    5.1387582997    7.3676775673
C        13.9500347577    3.0896225356    7.0801078807
C        13.2256143199    1.7716827989    6.9409541030
H        13.4213606130    1.1189232317    7.8151311263
H        13.6085856989    1.2233126953    6.0584720659
H        12.1388709706    1.8596940246    6.8432692741
C        15.4573873485    2.9506171879    7.0358761839
H        15.9689634247    3.9200770859    7.1521241137
H        15.7904121503    2.4984502595    6.0802129704
H        15.8262399737    2.2798565858    7.8371702656
C         8.6280908551    5.4062541119    4.0623307466
C         8.3709458473    4.3451913385    3.1753987182
H         9.1045597687    3.5446987427    3.0658415366
C         7.1794525288    4.3271453155    2.4342010834
H         6.9817899027    3.5037946615    1.7445589872
C         6.2457721112    5.3675283246    2.5775559855
H         5.3206080203    5.3537671629    1.9976349992
C         6.5038792506    6.4281633169    3.4614725740
H         5.7828602676    7.2412360012    3.5689951849
C         7.6964824367    6.4506044002    4.2016621779
H         7.9166232640    7.2802738370    4.8787398863
C        11.4746319211    4.7507028704    3.8882567210
C        11.6980286531    5.4318075081    2.6774178130
H        11.1148269573    6.3230244452    2.4410965432
C        12.6818273471    4.9739894853    1.7924545792
H        12.8478732504    5.5051626237    0.8532650260
C        13.4579930535    3.8482896528    2.1228215692
H        14.2352606810    3.5013375827    1.4386282190
C        13.2335077902    3.1751361304    3.3329212046
H        13.8330483128    2.3025199029    3.5998852343
C        12.2311950554    3.6185178880    4.2109761068
H        12.0525585490    3.1043158377    5.1481392949
C        12.0667316182   10.4922752587    4.7192428687
C        11.7211296725   10.5359704130    6.0996278978
C        12.0152890903   11.7284685052    6.8165180190
H        11.7684391024   11.7712034328    7.8785689540
C        12.5633528913   12.8339047737    6.1633544496
H        12.7621448017   13.7445191900    6.7335629086
C        12.8426459564   12.7977434864    4.7821440736
H        13.2590849945   13.6710843139    4.2774860696
C        12.5952095967   11.6170452489    4.0678334761
H        12.8236973224   11.5564327739    3.0015296311
C        11.2356302118    9.0888862350    8.0017268735
H        10.3243262131    8.9440756414    8.5932616017
C        12.4776485854    8.9387665653    8.6630598985
C        13.7965055571    9.2999325933    8.0062003488
H        14.6072127594    8.7008292200    8.4480286026
H        14.0282837181   10.3681011119    8.1728983584
H        13.7745594819    9.1261315076    6.9230949617
C        12.4924974791    8.9182768468   10.1806646491
H        11.5106929362    8.6370754966   10.5915717505
H        12.7576996309    9.9227292083   10.5649146590
H        13.2488991455    8.2129224816   10.5554398862
C        11.7474634127    9.1389434939    2.0904389200
C        12.5778224521    8.5292618714    1.1306945385
H        13.4074555579    7.8999838606    1.4529647876
C        12.3387907647    8.7394146158   -0.2366373176
H        12.9893379967    8.2675334222   -0.9765849166
C        11.2768480586    9.5581359739   -0.6524471551
H        11.0938515123    9.7199724216   -1.7165112275
C        10.4482858529   10.1681896300    0.3057313007
H         9.6222562332   10.8085064966   -0.0107826658
C        10.6766059755    9.9548660102    1.6719244597
H        10.0293157504   10.4240964656    2.4167175066
C        13.6885977512    8.1208659432    4.1144526450
C        14.7830820674    8.8562833062    3.6227228910
H        14.6157453540    9.8118426849    3.1234745257
C        16.0873205435    8.3661918050    3.7870548247
H        16.9347423446    8.9415623794    3.4078674956
C        16.2999657751    7.1379459254    4.4373227429
H        17.3153459878    6.7535167572    4.5571436705
C        15.2088973172    6.4105475846    4.9364097979
H        15.3572363787    5.4536660991    5.4374434498
C        13.9029876631    6.9048248097    4.7850714836
H        13.0643234675    6.3519827560    5.1989617218
Pd       10.6953885075    7.6958269424    5.6963774560
Pd       11.9831167216    6.9096334600    7.8904252432
C        13.6484741056    5.3007014269   10.5671009960
H        13.8869072162    4.9485727372   11.5848899648
H        12.7478386565    5.9338660019   10.6199099211
H        13.4004455305    4.4305972456    9.9428936134
C        14.8303220461    6.0718403581    9.9578285358
H        15.1458838870    6.9085408647   10.6039455293
H        15.7006973178    5.4119758526    9.8083748566
H        14.5543509789    6.4951927548    8.9784102414
 
100
8b4, Final energy is   -2157.11464157712     
P        10.9779659873    4.8459482305    4.7450976578
P        12.2314748546    8.1832854646    4.2436473327
N        11.7082171348    5.3098198471    7.6398226893
N        12.2633870546    8.3208857534    7.2074553997
C        10.4767171266    3.7560878110    6.1586534206
C        10.9985218173    4.1126661435    7.4287954370
C        10.7059604798    3.2274509979    8.5041368324
H        11.1076871677    3.4582949195    9.4892537540
C         9.8950406180    2.1057121782    8.3162494906
H         9.6773836913    1.4622870620    9.1720298898
C         9.3372748953    1.8069852131    7.0573161281
H         8.6904035347    0.9386509645    6.9236573142
C         9.6354053897    2.6451206948    5.9770562948
H         9.2337293175    2.4369216741    4.9825671534
C        12.8379655282    5.1575233986    8.4880023203
H        13.7325300536    4.7386047413    8.0032878930
C        12.9027361030    5.4268975557    9.8111609506
C        11.7592527828    5.9647566278   10.6274461672
H        12.0332322853    6.9380772000   11.0755935496
H        11.5315097756    5.2841116388   11.4690565685
H        10.8517753237    6.1076161858   10.0245518010
C        14.1795555748    5.1522432551   10.5703767108
H        14.9857116696    4.8023141581    9.9058229484
H        14.0146374968    4.3856101434   11.3500917426
H        14.5282963324    6.0615205520   11.0894088693
C         9.3666164412    5.3610559366    3.9325247296
C         8.9978900267    4.9650884657    2.6370819833
H         9.6740428229    4.3592322360    2.0327976839
C         7.7472488085    5.3499796348    2.1276344172
H         7.4577693866    5.0459172229    1.1195491241
C         6.8711844815    6.1176174116    2.9112006202
H         5.8956100274    6.4063019600    2.5135504695
C         7.2504436520    6.5150477908    4.2051091549
H         6.5772489116    7.1172105571    4.8188526116
C         8.5007603613    6.1458916509    4.7176216454
H         8.8123422387    6.4702832401    5.7155861984
C        11.8979062243    3.8205517767    3.4850452558
C        12.3177051209    4.4535532495    2.2975040085
H        12.0591910044    5.4983881348    2.1186168187
C        13.0579031218    3.7373144131    1.3466165962
H        13.3752084877    4.2298699475    0.4248941329
C        13.3887057916    2.3915229181    1.5817326282
H        13.9674988757    1.8341517582    0.8424022704
C        12.9759417762    1.7652179260    2.7687600065
H        13.2316982933    0.7199106974    2.9532964109
C        12.2280250274    2.4751093325    3.7229059857
H        11.9009805529    1.9928581139    4.6451600193
C        11.8993435724    9.7181493489    5.2140362564
C        12.1059798531    9.5778997805    6.6125223870
C        12.0916964391   10.7780016237    7.3785000970
H        12.2774930046   10.7176733895    8.4501449673
C        11.7992256345   12.0066936335    6.7839264311
H        11.7647908849   12.9010079286    7.4105689288
C        11.5325009791   12.1111663914    5.4033266783
H        11.2923239107   13.0753707130    4.9527827501
C        11.5962114275   10.9542991259    4.6180774809
H        11.4283698059   10.9994852180    3.5396921301
C        13.1269953721    8.2977679908    8.3343601910
H        12.6374915750    8.3346846746    9.3135857054
C        14.4743389312    8.2096713514    8.2627610991
C        15.2108403263    8.0447557745    6.9561862781
H        16.1038916021    7.4106284277    7.0930048779
H        15.5583492203    9.0128221800    6.5520800706
H        14.5668430773    7.5862265417    6.1914085274
C        15.3142479370    8.2496461475    9.5146653566
H        14.6967727672    8.3742884967   10.4182665004
H        16.0361757985    9.0864251584    9.4717185957
H        15.9072963146    7.3244095538    9.6232695878
C        11.1688270760    8.2513981218    2.7113308730
C        11.7095474098    7.9729307134    1.4426419623
H        12.7777182707    7.7740868240    1.3399356638
C        10.8729641037    7.9574579470    0.3151941565
H        11.2949310243    7.7408251416   -0.6684452740
C         9.5025886814    8.2268353704    0.4533380434
H         8.8514884947    8.2103340470   -0.4228334477
C         8.9689050428    8.5175083691    1.7197334831
H         7.9032732273    8.7157839885    1.8353946989
C         9.7961207535    8.5275416033    2.8505492852
H         9.3773946777    8.7441305641    3.8325227112
C        14.0017322497    8.2975619938    3.6327041302
C        14.6723096925    9.5299094734    3.5726666312
H        14.1514139563   10.4433377565    3.8634100974
C        16.0147885518    9.5700322403    3.1631126612
H        16.5406344898   10.5263448327    3.1271229758
C        16.6797598363    8.3857034859    2.8053859215
H        17.7249649107    8.4204912552    2.4914843236
C        16.0044323951    7.1547371129    2.8634484046
H        16.5209213031    6.2301688074    2.5971709612
C        14.6668810779    7.1069171201    3.2847671663
H        14.1480696135    6.1501758699    3.3643121092
Pd       12.0292253589    6.5652163226    5.9048509010
Pd       10.1757346352    7.2876931767    7.8668595102
C         9.0469633794    8.9900437154    7.7284893743
H         7.9754230516    8.8221669929    7.9210297792
H         9.4499546936    9.7180359631    8.4556505937
H         9.1926603762    9.3854626774    6.7070344448
C         8.4817474873    6.2776612899    8.4331554133
H         8.1688447080    6.6096586529    9.4387675631
H         7.6503640107    6.4499080953    7.7291133776
H         8.7439435978    5.2054002413    8.4482355208
 
100
8b5, Final energy is   -2157.11414822971     
P        10.6724405722    5.2042108394    4.8349629626
P        12.5318476796    8.1766816898    4.1434639878
N        11.6877194824    5.4440509321    7.6697090584
N        12.5010987552    8.6095143802    7.0418292092
C        10.5979126416    3.8608013867    6.1147623515
C        11.2147853637    4.1506602453    7.3618426752
C        11.2622303611    3.0798026761    8.2988542704
H        11.7507325883    3.2435442882    9.2564964553
C        10.6805555731    1.8403368070    8.0160972441
H        10.7313701218    1.0514285965    8.7704931927
C        10.0291194109    1.5968799486    6.7928316065
H         9.5713131891    0.6290533297    6.5826880006
C         9.9949446556    2.6237136671    5.8422506773
H         9.5219701450    2.4622949182    4.8710005369
C        12.8243924467    5.4706266581    8.5292927319
H        13.7914439967    5.4589071635    8.0087831951
C        12.8248840460    5.4890328065    9.8802346490
C        11.5808144261    5.5090718181   10.7304082701
H        11.5361026800    6.4424054633   11.3216860594
H        11.5949370821    4.6743377320   11.4559380686
H        10.6681592268    5.4451661800   10.1250452257
C        14.1355767648    5.4390408136   10.6304781064
H        14.9973609310    5.5637035181    9.9560427594
H        14.2452690020    4.4737623323   11.1594868238
H        14.1801618404    6.2275997325   11.4005028251
C         8.9097352428    5.6007713925    4.3261763077
C         8.2494041023    4.8319902095    3.3505505778
H         8.7768432572    4.0273696569    2.8368641011
C         6.9127032061    5.1124829250    3.0267743614
H         6.4033883287    4.5134421553    2.2689063525
C         6.2328776608    6.1551847951    3.6780687704
H         5.1916950898    6.3687216095    3.4273949282
C         6.8937019325    6.9167685717    4.6562282623
H         6.3732621811    7.7247185052    5.1741039470
C         8.2308464205    6.6432046529    4.9797385362
H         8.7394394245    7.2162419085    5.7576429971
C        11.4436360432    4.4396342116    3.3091405785
C        11.1874204193    4.9839568447    2.0357306423
H        10.4499061766    5.7761176285    1.9134137926
C        11.8943020301    4.5109203005    0.9198341536
H        11.6954069917    4.9462338861   -0.0610115368
C        12.8559906371    3.4985651600    1.0682444855
H        13.4061985750    3.1342309521    0.1983031985
C        13.1068716830    2.9531777174    2.3393342386
H        13.8496922162    2.1620093942    2.4601044975
C        12.4046223581    3.4219551631    3.4596128084
H        12.5984477137    3.0055556017    4.4492449297
C        12.6319534093    9.8351496901    4.9260858269
C        12.6881723723    9.7954356103    6.3540375271
C        12.8705280344   11.0610591521    6.9980470730
H        12.9205257018   11.0872319847    8.0855243786
C        12.9375852149   12.2437860754    6.2629225179
H        13.0508177710   13.1878690965    6.8020134362
C        12.8507872347   12.2530829004    4.8539489475
H        12.9031747316   13.1879490433    4.2943404265
C        12.7015345097   11.0300299716    4.1919241157
H        12.6445584719   10.9908787643    3.1010358577
C        12.9015333319    8.5240062911    8.3785976737
H        12.1354516243    8.1685698572    9.0768416096
C        14.1421391973    8.8061861672    8.8599798580
C        15.3012298279    9.1642146120    7.9640638190
H        16.2440235325    8.7686730337    8.3799100017
H        15.4164650850   10.2602355205    7.8631352407
H        15.1583716018    8.7566113033    6.9522069085
C        14.3961476104    8.8174038521   10.3464156862
H        13.5092091150    8.4885973136   10.9100306135
H        14.6652576758    9.8335640888   10.6934382008
H        15.2438087134    8.1604300137   10.6097956745
C        11.4607800401    8.2646371009    2.6226224613
C        11.9755823306    8.1258427408    1.3235872235
H        13.0492384179    8.0047982325    1.1766276719
C        11.0966375984    8.1125916189    0.2285952112
H        11.4940378569    8.0028861076   -0.7826297435
C         9.7118147253    8.2294324785    0.4337868384
H         9.0301443272    8.2016271708   -0.4186467882
C         9.2014618907    8.3793761571    1.7358755519
H         8.1264787001    8.4573811064    1.9053597870
C        10.0758490927    8.4020381340    2.8296660265
H         9.6885888284    8.4912533438    3.8441383487
C        14.2539266952    7.6970445659    3.5888458387
C        15.3439642527    8.5321088576    3.8918428634
H        15.1683583123    9.4912838640    4.3811705540
C        16.6462392159    8.1179764463    3.5699744431
H        17.4928408967    8.7640800404    3.8109306164
C        16.8590381986    6.8801432445    2.9414860741
H        17.8734652297    6.5606445163    2.6944326125
C        15.7655601349    6.0523712636    2.6340928363
H        15.9206113680    5.0878739650    2.1465301958
C        14.4627636876    6.4535509580    2.9612658118
H        13.6221443804    5.8009482616    2.7353383797
Pd       11.9037802352    6.8482663854    5.9483886253
Pd        9.9243260409    6.9201082386    8.0370887968
C         8.5035371784    8.3954252638    8.1520202222
H         8.3189880279    8.6588080009    9.2083448414
H         8.9146256998    9.2731395363    7.6164224540
H         7.5502803707    8.0914083295    7.6881671220
C         8.4274908672    5.6295739414    8.5770326682
H         8.0195380794    5.9280090340    9.5560897153
H         7.6357282172    5.6541532560    7.8132943731
H         8.8865296633    4.6284513330    8.6263912008
 
100
8b6, Final energy is   -2157.13921875857     
P        10.6766987048    4.9549269266    5.1593759570
P        12.3596535218    8.1561066490    4.2701582915
N        11.3575361011    4.3798885727    8.3152477694
N        12.0975254492    8.6614032628    7.1757995854
C        10.7193984754    3.3397484870    6.1235796326
C        11.1557918041    3.2807697793    7.4783263354
C        11.3662171709    1.9786252641    8.0262980934
H        11.7141444834    1.9166724714    9.0583424906
C        11.0758001956    0.8192085706    7.3083364517
H        11.2272997627   -0.1539311145    7.7819047179
C        10.5649125924    0.8980037086    5.9989745487
H        10.3185013494   -0.0035378546    5.4359314886
C        10.4027832528    2.1606696288    5.4209831980
H        10.0610457586    2.2373044054    4.3877003802
C        12.5471868151    4.3929828348    9.0335847016
H        13.3940879532    3.8770219785    8.5571695175
C        12.7550530410    4.9564955238   10.2596781557
C        11.6704781315    5.6266837537   11.0609034785
H        11.6641473389    6.7222236350   10.9074969087
H        11.8224755278    5.4511577458   12.1412536293
H        10.6721815188    5.2523454708   10.7741257021
C        14.1312996033    4.9177551215   10.8738742022
H        14.8452940899    4.3704682258   10.2371384064
H        14.1051167621    4.4329685733   11.8684343947
H        14.5308225949    5.9353109589   11.0352434675
C         8.8881089441    5.2188493207    4.6264346577
C         8.2637648835    4.4524713196    3.6272333401
H         8.8252676432    3.6830496113    3.0959861990
C         6.9213763626    4.6956546619    3.2958015166
H         6.4394617035    4.0996450153    2.5178629563
C         6.1997221321    5.7018237952    3.9605584717
H         5.1553245047    5.8869592973    3.7010370124
C         6.8243641979    6.4690703753    4.9581408677
H         6.2736844289    7.2570099826    5.4766215708
C         8.1660335566    6.2270208941    5.2868708552
H         8.6756935768    6.8225198726    6.0453728251
C        11.5595015619    4.4543535307    3.5680166805
C        11.1717423483    4.9648706825    2.3153502816
H        10.3113896625    5.6261072717    2.2303292496
C        11.9035544709    4.6293840338    1.1640372954
H        11.5931030047    5.0353910134    0.1997765675
C        13.0265625539    3.7919863853    1.2557083079
H        13.5931211417    3.5342814459    0.3585035417
C        13.4209235886    3.2914486486    2.5086656084
H        14.2969269066    2.6451383197    2.5924378953
C        12.6922237472    3.6218338368    3.6600593965
H        12.9929045664    3.2272766959    4.6313870244
C        12.3389569743    9.8412444136    5.0458862633
C        12.3378287931    9.8302431968    6.4748455884
C        12.5042836609   11.0938921102    7.1190121507
H        12.5323097084   11.1167676753    8.2086083821
C        12.5883896212   12.2721685494    6.3774615738
H        12.6900066858   13.2225766425    6.9077441402
C        12.5336169763   12.2639757877    4.9667804521
H        12.5959534188   13.1940735035    4.3997531345
C        12.4174879960   11.0334475764    4.3085320583
H        12.4007348096   10.9906085497    3.2163529482
C        12.6322206497    8.4738626690    8.4496193470
H        11.9359509927    8.0349599152    9.1754587737
C        13.9138994771    8.7192382483    8.8469580290
C        14.9985417903    9.1538933577    7.8931042337
H        15.9757217999    8.7562024400    8.2170334858
H        15.0878153141   10.2560127986    7.8418701502
H        14.7937976335    8.7975724800    6.8730575193
C        14.2922055414    8.5895304775   10.2996608838
H        13.4675563464    8.1755770109   10.9004866183
H        14.5677707264    9.5709787325   10.7320702538
H        15.1773382988    7.9380905232   10.4228253140
C        11.2684125064    8.2006656202    2.7515368799
C        11.7878298876    8.2159513548    1.4470007310
H        12.8673700990    8.2481034380    1.2982282277
C        10.9139130870    8.1565201943    0.3491331083
H        11.3173786913    8.1646070957   -0.6657449011
C         9.5264553750    8.0802529488    0.5548954553
H         8.8504628739    8.0202938930   -0.3006011750
C         9.0078648523    8.0811807142    1.8622876255
H         7.9324408783    8.0075407117    2.0323749536
C         9.8772056703    8.1466310484    2.9586277397
H         9.4818909113    8.1185882613    3.9723376616
C        14.1077767484    7.8776139239    3.6609350072
C        15.1353588741    8.7751618265    4.0046129188
H        14.8955520113    9.6850000899    4.5563033578
C        16.4603564409    8.4879319140    3.6396349981
H        17.2568209923    9.1840308066    3.9110510667
C        16.7600212205    7.3146446220    2.9282228081
H        17.7921418675    7.0930338429    2.6485021376
C        15.7288332181    6.4254987998    2.5789840945
H        15.9494780492    5.5105663255    2.0254366653
C        14.4050716469    6.6998661220    2.9479640572
H        13.6132148759    6.0017005407    2.6870010399
Pd       11.5601184779    6.9103308240    6.1200855463
Pd       10.2352686810    6.0691775445    8.1861025078
C         8.8724759507    9.4535694005    6.7168586723
H         9.3038770141   10.4617023419    6.8102465788
H         9.5372630716    8.8831314286    6.0529868536
H         7.8791447178    9.5378629734    6.2450255047
C         8.7934234881    8.7661391174    8.0881437454
H         9.8110370426    8.6600274473    8.4995394917
H         8.1917131223    9.3359880445    8.8154472322
H         8.3144729559    7.7664305366    8.0076745835

92
8b7, Final energy is   -2077.34913771263     
P        10.7205396888    4.9537775451    5.1614651387
P        12.3954006129    8.1651028678    4.2530311432
N        11.3977615523    4.3403229038    8.3177993204
N        12.0198466733    8.7088582637    7.1498580967
C        10.7987091460    3.3240257711    6.1032470894
C        11.2387195945    3.2532156722    7.4566826401
C        11.4893000905    1.9485266816    7.9817513818
H        11.8410058382    1.8779084886    9.0119183431
C        11.2287115160    0.7936028504    7.2453572231
H        11.4131875527   -0.1824794137    7.7004451282
C        10.7082320506    0.8799630927    5.9406542537
H        10.4829130223   -0.0179121498    5.3630538148
C        10.5097403747    2.1474687057    5.3846945375
H        10.1674774463    2.2306802477    4.3523827370
C        12.5726914271    4.3785255196    9.0561267536
H        13.4415007295    3.8815883960    8.5999156720
C        12.7353098393    4.9547226279   10.2841517638
C        11.6094084749    5.6133486034   11.0362566610
H        11.5468343494    6.6956478840   10.8127334217
H        11.7545843665    5.5118151455   12.1262568966
H        10.6367552302    5.1711271496   10.7592956470
C        14.0915139948    4.9490984509   10.9409130295
H        14.8384254165    4.4199341289   10.3272011091
H        14.0462051136    4.4634092494   11.9343513125
H        14.4595804575    5.9765162172   11.1155889473
C         8.9152429169    5.2247951953    4.6794392085
C         8.2578824435    4.4349415596    3.7208068123
H         8.8011259988    3.6483537300    3.1958679487
C         6.9068226589    4.6725209950    3.4225281692
H         6.4008645862    4.0565889707    2.6760126524
C         6.2078125919    5.6979602818    4.0810861308
H         5.1563037162    5.8789070859    3.8489216316
C         6.8641776778    6.4907121452    5.0376151420
H         6.3291398200    7.2937311632    5.5489840450
C         8.2149076672    6.2542786328    5.3331023864
H         8.7509903446    6.8758971113    6.0573135816
C        11.5569749084    4.4665080802    3.5385336797
C        11.1240948498    4.9755135935    2.3005403702
H        10.2545982375    5.6278242594    2.2443517487
C        11.8225037702    4.6517643705    1.1252626722
H        11.4773316111    5.0577710866    0.1730996127
C        12.9566084806    3.8263069294    1.1774881538
H        13.4969055152    3.5776417411    0.2617263206
C        13.3967363646    3.3272866065    2.4157554748
H        14.2825511499    2.6912982405    2.4695384892
C        12.7026235133    3.6475420831    3.5908026291
H        13.0418830915    3.2562210635    4.5505119756
C        12.4005138048    9.8557753942    5.0181450575
C        12.3277001232    9.8630640704    6.4448827439
C        12.5099552731   11.1292583454    7.0801594433
H        12.4853533740   11.1683953144    8.1692720377
C        12.6778307937   12.2930383059    6.3302398789
H        12.7903599727   13.2456822035    6.8543398952
C        12.6944489686   12.2678083901    4.9189289781
H        12.8217876040   13.1866084668    4.3443915379
C        12.5611583843   11.0335363379    4.2712677061
H        12.6006413749   10.9732525169    3.1805594756
C        12.4903090780    8.5438105959    8.4558425614
H        11.7435113720    8.1733367117    9.1692112321
C        13.7670683388    8.7464784061    8.8902688914
C        14.8996852212    9.0919247927    7.9549778945
H        15.8467352973    8.6637358091    8.3258472676
H        15.0414421655   10.1854213861    7.8613936352
H        14.7067039333    8.7013051123    6.9448850697
C        14.0937830927    8.6551584295   10.3584786809
H        13.2383605855    8.2849159418   10.9453344499
H        14.3838755255    9.6431272517   10.7662239140
H        14.9564255044    7.9855615521   10.5322040720
C        11.2839803229    8.2111980554    2.7494253587
C        11.7775289429    8.2156742094    1.4351163413
H        12.8541278271    8.2342591774    1.2634238785
C        10.8813512041    8.1611047424    0.3550150136
H        11.2657419876    8.1589631813   -0.6672862196
C         9.4973310064    8.1023036408    0.5878389557
H         8.8041327031    8.0453387570   -0.2540089484
C         9.0047324379    8.1144027624    1.9052336684
H         7.9319194839    8.0546048675    2.0962340563
C         9.8963785385    8.1736115609    2.9839108358
H         9.5216564256    8.1505442543    4.0067327434
C        14.1323594109    7.8534723454    3.6313312159
C        15.1896096763    8.7012000764    4.0105283586
H        14.9805151959    9.5990407161    4.5932992540
C        16.5050023422    8.3799717204    3.6398116109
H        17.3245285704    9.0368667583    3.9388673485
C        16.7664743774    7.2230841212    2.8877193247
H        17.7913990756    6.9761365260    2.6032165627
C        15.7066840603    6.3826891323    2.5055808201
H        15.8977037764    5.4792195961    1.9229100716
C        14.3919934994    6.6904487106    2.8805340691
H        13.5770149071    6.0285776529    2.5970482080
Pd       11.5865947904    6.9284755725    6.1026447848
Pd       10.2721531780    6.0324567041    8.1395973675

100
TS-8b1, Final energy is   -2157.08645994667
P        10.4071954069    5.4339839432    5.0394578608
P        12.0318960689    8.6785846672    3.9336981527
N        12.4396760360    4.9128634295    7.1559335836
N        11.3360241737    9.4261172380    6.7952080183
C        10.3306400381    4.0516718327    6.3057909333
C        11.3882066815    3.9896138059    7.2513534207
C        11.2934758173    3.0516309051    8.3075080590
H        12.1040718517    3.0226289467    9.0362612939
C        10.2013065534    2.1852623355    8.4010674823
H        10.1474179028    1.4694872775    9.2246156775
C         9.1665646575    2.2416616205    7.4481895030
H         8.3131617685    1.5647674997    7.5180812111
C         9.2300985103    3.1816951155    6.4097657783
H         8.4229466408    3.2419650061    5.6783002290
C        13.7574400636    4.4910403463    7.2878855533
H        14.4195966731    5.3384203651    7.4817623696
C        14.3865454090    3.2899153259    7.0911190943
C        13.7794188673    1.9551663304    6.7205821280
H        13.8689448628    1.2354386890    7.5576950650
H        14.3341898917    1.5120535285    5.8717041539
H        12.7196014404    2.0007627685    6.4489555815
C        15.8980740470    3.2563077737    7.1907843569
H        16.3158646821    4.2265077413    7.5050663439
H        16.3601123455    2.9810169430    6.2216328083
H        16.2317038201    2.4918805942    7.9186347609
C         8.7126180923    5.4237221215    4.2341680810
C         8.3465792901    4.4800165530    3.2571064589
H         9.0686913603    3.7283694529    2.9340081744
C         7.0638958604    4.5240497962    2.6885626125
H         6.7828763164    3.7951363489    1.9254247923
C         6.1465392071    5.5065266510    3.0971034344
H         5.1509860081    5.5421810037    2.6497574657
C         6.5110630395    6.4478170094    4.0740821384
H         5.8015360147    7.2163078314    4.3877331533
C         7.7936231284    6.4078443658    4.6424930493
H         8.0992910271    7.1440195005    5.3919232800
C        11.5502997703    4.8376174589    3.6795810680
C        11.4529289980    5.4279942557    2.4074845439
H        10.6843016994    6.1759448882    2.2081082781
C        12.3546099747    5.0604651784    1.3978751821
H        12.2681992152    5.5161824415    0.4098635426
C        13.3641865672    4.1193043589    1.6585700563
H        14.0718177267    3.8440565146    0.8739314858
C        13.4629535101    3.5397862013    2.9325000037
H        14.2492040090    2.8140209096    3.1499409186
C        12.5559463892    3.8959376934    3.9413456186
H        12.6514169897    3.4664909797    4.9329158456
C        12.3683377159   10.3317084014    4.7592975530
C        12.0827564107   10.4114540010    6.1513270619
C        12.4758352422   11.5997865558    6.8312863010
H        12.2572461579   11.6853169544    7.8969887775
C        13.0897938692   12.6508529371    6.1481913690
H        13.3694913344   13.5523009966    6.6988994985
C        13.3329546164   12.5705390776    4.7635079310
H        13.8023206343   13.3993593679    4.2309784399
C        12.9687657429   11.4032900776    4.0796753297
H        13.1542005478   11.3147502601    3.0073926458
C        11.5491779898    9.1259419729    8.1265141703
H        10.6432491294    9.0685563196    8.7389220334
C        12.7848759132    8.9755787139    8.8082864256
C        14.1201979498    9.1636491016    8.1157377875
H        14.8921290118    8.5732737295    8.6338395925
H        14.4241791127   10.2266616785    8.1390529173
H        14.0870682181    8.8544878761    7.0620719719
C        12.7828280320    9.1899074151   10.3060211901
H        11.8111521451    8.9165129300   10.7468129225
H        12.9744718999   10.2575849276   10.5262804335
H        13.5724989453    8.6054358362   10.8006972029
C        11.6325187336    9.1446177678    2.1567475678
C        12.1877150811    8.4584673985    1.0600273447
H        12.9399199508    7.6899407442    1.2290586962
C        11.7758865888    8.7686337469   -0.2456347735
H        12.2182578412    8.2369033965   -1.0913708484
C        10.8067762003    9.7605153178   -0.4653619412
H        10.4878562063    9.9998363813   -1.4817871359
C        10.2504066290   10.4459309687    0.6286019919
H         9.5000639479   11.2223779287    0.4649678668
C        10.6565096784   10.1377916986    1.9347494194
H        10.2302823699   10.6747249426    2.7847446456
C        13.7545759467    7.8994290019    3.8646503560
C        14.7552203946    8.4210923963    3.0226877293
H        14.5342709675    9.2707573444    2.3753244826
C        16.0330642727    7.8437585783    3.0091326972
H        16.8030708559    8.2496073510    2.3491434036
C        16.3220436302    6.7533590368    3.8477200834
H        17.3166005212    6.3017101855    3.8333336098
C        15.3305613555    6.2460518420    4.7001987057
H        15.5333492398    5.3937429622    5.3490952837
C        14.0475379421    6.8169507491    4.7122950549
H        13.2821807893    6.4070322430    5.3721476862
Pd       10.9171805502    7.5987487391    5.8225864167
Pd       12.1022448803    6.8294234079    8.1253706121
C         9.9589652941    6.5776996564    8.4854185639
H        10.0570664622    6.5873789375    9.5810756059
H         9.3128829728    7.3883414040    8.1357116396
H         9.6477670649    5.6079323805    8.0942454140
C        13.2974620595    6.2067892418    9.7956646716
H        14.2902119457    6.6793439818    9.7402251612
H        12.7639761819    6.5256190762   10.7023916985
H        13.3813064230    5.1133095183    9.7395281333

100
TS-8b2, Final energy is   -2157.07402923515     
P        10.1813767523    5.4049650712    5.1048182500
P        12.0476691595    8.7619092664    3.9884519742
N        12.3796079693    4.7228994222    6.9608390169
N        10.9431585073    9.4181924867    6.6944851284
C        10.0561279786    4.1860955708    6.5217475011
C        11.2207224546    4.0234169869    7.3197038247
C        11.1277411605    3.1757005638    8.4522232252
H        12.0257611170    3.0063455015    9.0449874411
C         9.9283365208    2.5296808752    8.7764560440
H         9.8856219413    1.8850776611    9.6578825671
C         8.7872352609    2.7027442915    7.9767115076
H         7.8514654226    2.1989919299    8.2257517983
C         8.8614277510    3.5281448581    6.8395792470
H         7.9849821406    3.6586638857    6.2031997348
C        13.6147494218    4.1005135625    6.9814463252
H        14.4189989758    4.8345657896    6.9613057593
C        14.0353504763    2.7981822362    6.8873860830
C        13.1958414298    1.5460118767    6.7758705720
H        13.2789996128    0.9201132156    7.6871392374
H        13.5618352722    0.9203639659    5.9387509361
H        12.1286903209    1.7355009424    6.6164148010
C        15.5274577162    2.5327369797    6.8462091680
H        16.1159614840    3.4626911733    6.9245303580
H        15.8255002237    2.0202056319    5.9093066442
H        15.8452377062    1.8653676424    7.6720842901
C         8.4751081992    5.3719717528    4.3198564612
C         8.1193977550    4.4150730632    3.3525281374
H         8.8516440964    3.6710931659    3.0340715231
C         6.8324572868    4.4315409893    2.7917540539
H         6.5602924057    3.6918451631    2.0356527580
C         5.8984080793    5.3972676503    3.2016802449
H         4.8987909306    5.4104229071    2.7620356912
C         6.2510888597    6.3498158753    4.1725087474
H         5.5278526300    7.1042012783    4.4895104802
C         7.5387990224    6.3389133333    4.7301499793
H         7.8310952007    7.0830497353    5.4768469414
C        11.2843194386    4.6747170328    3.7751608545
C        11.3940430107    5.3795458833    2.5607516176
H        10.7793931112    6.2643961794    2.3860746622
C        12.3206659703    4.9644219810    1.5945639446
H        12.4074947766    5.5222863285    0.6605461476
C        13.1520681342    3.8582610045    1.8457838932
H        13.8884183158    3.5487856673    1.1008056919
C        13.0368430980    3.1558634775    3.0553721072
H        13.6813307101    2.2992104220    3.2622738461
C        12.0945712184    3.5568995936    4.0156751913
H        12.0152547842    3.0275936464    4.9590920547
C        12.0264232846   10.4729224373    4.7627408449
C        11.5693776344   10.5202878004    6.1075321824
C        11.6471216731   11.7555293626    6.8014900519
H        11.2850604164   11.7961935866    7.8304462563
C        12.1377574479   12.8989268694    6.1664839723
H        12.1758484996   13.8415522593    6.7172859574
C        12.5632295962   12.8505184550    4.8245401336
H        12.9374399423   13.7482560383    4.3292653870
C        12.5055384283   11.6331968032    4.1315403176
H        12.8425840830   11.5731373272    3.0950325335
C        11.2161409562    8.9669380812    7.9520085396
H        10.3523633508    8.5759096028    8.4999462423
C        12.4756093359    8.9375284351    8.6225817239
C        13.6922064780    9.6165098144    8.0172657300
H        14.6141509784    9.2424652727    8.4830700186
H        13.6503777768   10.7074564779    8.1837428851
H        13.7517742603    9.4464649116    6.9354680414
C        12.4233668455    8.9533602739   10.1428349078
H        11.5473108771    8.4054235744   10.5235602987
H        12.3563837359    9.9992747380   10.4974757345
H        13.3302141003    8.5169351256   10.5872738052
C        12.1767704427    9.0766881782    2.1366489056
C        13.1091630173    8.3723944564    1.3509921481
H        13.8250958959    7.7042033199    1.8306451201
C        13.1106250748    8.5279679054   -0.0441284705
H        13.8416187332    7.9835377653   -0.6464453705
C        12.1840627505    9.3833646854   -0.6623823396
H        12.1886915989    9.5044058374   -1.7474907143
C        11.2489031748   10.0823958315    0.1207260950
H        10.5260687746   10.7498271371   -0.3535297445
C        11.2376692732    9.9236604345    1.5141629522
H        10.5088079888   10.4629220638    2.1232357193
C        13.7919558994    8.1555585978    4.4202340699
C        14.8817578318    9.0449716907    4.4519731501
H        14.7179922458   10.1089502693    4.2750589924
C        16.1699915158    8.5653007622    4.7346487145
H        17.0115235623    9.2606402122    4.7709647575
C        16.3768840422    7.1925442825    4.9562840477
H        17.3831044992    6.8166753074    5.1548361074
C        15.2882460396    6.3074055911    4.9261849862
H        15.4346021265    5.2403709632    5.0940156331
C        13.9903846785    6.7892591964    4.6851176874
H        13.1456979141    6.1063369809    4.7179081468
Pd       10.7364810384    7.5914699514    5.7480905350
Pd       12.4268846033    6.7898604340    7.8556322436
C        12.9316255384    5.7832474732    9.7677521880
H        13.3503911989    6.2158777739   10.6805146009
H        11.8285631175    5.8667998179    9.8178862733
H        13.2105407244    4.7382435736    9.6243813406
C        14.4704281935    6.5952020272    8.7280441175
H        14.7558258557    7.3685387232    9.4430133199
H        15.0184611062    5.6624522768    8.8833166502
H        14.6747080330    6.9398817167    7.6971461097
 
100
TS-8b5, Final energy is   -2157.07828589679     
P        10.6522318130    5.1961483944    4.8957075767
P        12.5421615714    8.1701158462    4.1452013316
N        11.7013868718    5.2931119853    7.7440225356
N        12.3393617516    8.7460934856    7.0231173293
C        10.7378007719    3.7673324910    6.0806813730
C        11.3938909368    4.0003478714    7.3276674461
C        11.7072953515    2.8339416800    8.0907965152
H        12.2634354653    2.9517508819    9.0182403498
C        11.2944513677    1.5641795640    7.6822640505
H        11.5401042929    0.7050376644    8.3120545974
C        10.5651116906    1.3725527499    6.4924328449
H        10.2270882632    0.3799210108    6.1914962824
C        10.3104312220    2.4901483802    5.6877204011
H         9.8028698135    2.3713306379    4.7278416810
C        12.7399909643    5.4740062200    8.6925348136
H        13.6911467882    5.8189752127    8.2689482571
C        12.6543834915    5.2935664618   10.0311323036
C        11.3943917368    4.8635837891   10.7403908753
H        11.1062411671    5.6110108365   11.5025931504
H        11.5548841721    3.9101854213   11.2773511274
H        10.5555764736    4.7324449752   10.0415935379
C        13.8724080034    5.4849092280   10.9029490403
H        14.7438911148    5.8133877620   10.3157695693
H        14.1369954165    4.5440429196   11.4206506478
H        13.6837560167    6.2368671851   11.6899946392
C         8.8574585713    5.4788878190    4.4226232630
C         8.1966607045    4.6561869095    3.4930982666
H         8.7375537696    3.8511331820    2.9942555129
C         6.8436355750    4.8850109205    3.1977547310
H         6.3317159480    4.2452508410    2.4757495146
C         6.1490714168    5.9303946790    3.8297232475
H         5.0963831588    6.1048304986    3.5977211213
C         6.8108393199    6.7491314685    4.7603096784
H         6.2777808381    7.5642663924    5.2546928056
C         8.1631865664    6.5240936531    5.0545302625
H         8.6947193479    7.1414485745    5.7782240038
C        11.4359434942    4.5109749413    3.3285042141
C        11.0833701639    5.0120049107    2.0613110361
H        10.2918776529    5.7536822644    1.9628948482
C        11.7646188781    4.5643877700    0.9183767032
H        11.4879947280    4.9651016082   -0.0583938754
C        12.7968174798    3.6196978192    1.0336102959
H        13.3247144124    3.2733821953    0.1426089461
C        13.1491027107    3.1215447763    2.2997038672
H        13.9505981976    2.3864674292    2.3975470700
C        12.4746203826    3.5669861602    3.4455376270
H        12.7483124996    3.1861133579    4.4298898619
C        12.6924591794    9.8574579389    4.8756549104
C        12.6700417365    9.8801727749    6.3040809030
C        12.9351283068   11.1503504855    6.9073125410
H        12.9476173351   11.2143072370    7.9947206709
C        13.1376560623   12.2900422055    6.1297131817
H        13.3126860401   13.2435125620    6.6350570725
C        13.1159042158   12.2444629323    4.7186786529
H        13.2754839445   13.1457528379    4.1250597720
C        12.8974797062   11.0083982894    4.0997351805
H        12.8967988995   10.9216946423    3.0099987772
C        12.6785388440    8.6447047061    8.3721670798
H        11.8595787697    8.3249933992    9.0286023619
C        13.9134500131    8.8516846293    8.9068309438
C        15.1314214588    9.1168602906    8.0581611982
H        16.0252632515    8.6577463089    8.5154823464
H        15.3323635670   10.2002638112    7.9515167024
H        15.0002934690    8.7109798325    7.0430403812
C        14.1000013979    8.8629621739   10.4032391283
H        13.1787258323    8.5603222563   10.9255077200
H        14.3815749381    9.8722266109   10.7614458342
H        14.9144075487    8.1833992604   10.7095696189
C        11.4287272488    8.2428999298    2.6484343312
C        11.9108387768    8.1587858648    1.3323767526
H        12.9835236725    8.0830014037    1.1524610024
C        11.0039958069    8.1370021042    0.2603362175
H        11.3786675112    8.0644422242   -0.7628883944
C         9.6217688620    8.1968778043    0.5027473917
H         8.9190709901    8.1623390154   -0.3322774496
C         9.1422676895    8.2967252099    1.8212289597
H         8.0698088596    8.3295342983    2.0206030035
C        10.0448274106    8.3238831285    2.8918811291
H         9.6804869466    8.3680382603    3.9180287124
C        14.2445736855    7.6835369516    3.5373451842
C        15.3661591189    8.4515726346    3.9011445236
H        15.2300862278    9.3754873862    4.4651725767
C        16.6510642962    8.0207565018    3.5347620081
H        17.5207652431    8.6161603092    3.8203741863
C        16.8181919632    6.8327049970    2.8043777081
H        17.8197364732    6.5004724011    2.5234668726
C        15.6947963471    6.0721501291    2.4380991466
H        15.8124639411    5.1468687831    1.8707362680
C        14.4089364397    6.4908424492    2.8068459802
H        13.5430230502    5.8941861541    2.5308272329
Pd       11.7199636651    6.9908438306    5.9837474649
Pd        9.9728580088    6.5225326956    8.0609654139
C         8.9292029303    8.4946220145    8.0022674389
H         8.6953699686    9.1403075506    8.8561394293
H         9.9616367933    8.7215020434    7.6707111476
H         8.2492004962    8.7038337941    7.1693664297
C         7.9881141503    6.9873649871    8.8175068276
H         8.0533031145    7.1911382251    9.8940501225
H         7.0433240850    7.3710705181    8.4179066078
H         7.9671093663    5.8852503901    8.6352555190
 
100
d1c1, Final energy is   -2157.12012960056     
C         7.4749646422   -2.6789931678   17.6054630616
H         8.2617967727   -2.6043743749   18.3706904735
N         7.0477253525   -4.0112072625   17.3815071919
P         8.4145952552   -6.6726236690   18.0568092820
Pd        8.4583642329   -5.4820768562   16.1032660632
C         7.0503127368   -1.5204617947   17.0481161451
N         7.9167910626   -4.2677257785   14.3709723323
P         5.3059187495   -5.7795748096   13.7630093408
Pd        5.9168899924   -4.5574227380   15.5865206008
C         5.9388670997   -1.3720468748   16.0405003387
H         5.2448835319   -2.2287391131   16.0512047313
H         6.3447165733   -1.2865459648   15.0161860556
H         5.3615042305   -0.4517081050   16.2433204309
C         7.7124151984   -0.2214442341   17.4529465536
H         8.5580509739   -0.3854492688   18.1403862670
H         6.9851327898    0.4488471644   17.9494269339
H         8.0885825403    0.3263377483   16.5709902412
C         6.5787975060   -4.6103609465   18.5803621536
C         5.6471979597   -3.9361579273   19.4098729517
H         5.3515527903   -2.9252181604   19.1270919674
C         5.0920866850   -4.5555249484   20.5342061665
H         4.3551705392   -4.0160032871   21.1338442412
C         5.4543394051   -5.8698459930   20.8815454326
H         5.0056261515   -6.3613119891   21.7467500233
C         6.4127559866   -6.5368125238   20.1069225798
H         6.7237966402   -7.5511942915   20.3656702296
C         6.9872386973   -5.9051632230   18.9905742985
C         9.5768520432   -6.9009045449   15.0727403299
H         9.0958104508   -7.8854685307   15.1906412682
H        10.5990968103   -6.9460753579   15.4858428829
H         9.6049694781   -6.6073843334   14.0130156496
C         9.9303507394   -6.3724276714   19.1229808332
C         9.9179346382   -6.5712658276   20.5154622127
H         9.0060111745   -6.9079047911   21.0108915723
C        11.0740769081   -6.3107897197   21.2663972635
H        11.0627923865   -6.4588993064   22.3482942134
C        12.2404382344   -5.8523195008   20.6295967040
H        13.1375464546   -5.6480841950   21.2179009711
C        12.2494649205   -5.6476127116   19.2407051771
H        13.1509593775   -5.2811356065   18.7451544629
C        11.0937965915   -5.9058540983   18.4857932088
H        11.0721752297   -5.7292889930   17.4089388969
C         8.0868588371   -8.5105958907   18.1429981881
C         9.0411253357   -9.4125375198   18.6452018762
H        10.0005758228   -9.0425938961   19.0092673434
C         8.7469605055  -10.7852568794   18.6891615442
H         9.4885159786  -11.4848790706   19.0807571643
C         7.5026291783  -11.2538039840   18.2386067631
H         7.2737030195  -12.3208751848   18.2793875032
C         6.5531845168  -10.3493851038   17.7326759056
H         5.5882462017  -10.7050320541   17.3702105344
C         6.8448877712   -8.9798176744   17.6747485418
H         6.1131368670   -8.2781762780   17.2716695281
C         9.5294446056   -2.4140982082   14.9042248244
C         8.4453340212   -2.9482020999   14.2959333571
H         7.8762937268   -2.2947772211   13.6195176917
C        10.4861824680   -3.1482749552   15.8175502505
H        10.0858436587   -3.2181331663   16.8441221961
H        11.4507980495   -2.6143324869   15.8706461610
H        10.6804537541   -4.1762058353   15.4719275742
C         9.8503541842   -0.9514173486   14.6874687622
H         9.0895210179   -0.4461550748   14.0708708209
H        10.8327317287   -0.8366898785   14.1912899716
H         9.9223733591   -0.4163542096   15.6503974891
C         7.8940167379   -4.8819998942   13.0930916581
C         8.9968206291   -4.7520582404   12.2067855219
H         9.8452680372   -4.1502403981   12.5345443087
C         9.0131901512   -5.3890592440   10.9629352540
H         9.8851081329   -5.2738473307   10.3146464196
C         7.9285426780   -6.1826903822   10.5466921353
H         7.9403130193   -6.6805705940    9.5755866853
C         6.8238893019   -6.3151065353   11.3971098189
H         5.9636407557   -6.9113955887   11.0864837991
C         6.8004224417   -5.6677715731   12.6434937371
C         4.1376561259   -4.9176567959   16.5915142756
H         4.1972430017   -5.9262095392   17.0332047349
H         3.2693076863   -4.8523004856   15.9158477392
H         4.0632631072   -4.1642242655   17.3893832119
C         3.7903229444   -5.2884203957   12.7795380829
C         3.2579547165   -4.0075357922   13.0125403389
H         3.7288348119   -3.3689777353   13.7640203993
C         2.1283116565   -3.5795686248   12.2982365644
H         1.7140161606   -2.5861718197   12.4822801990
C         1.5266603196   -4.4327080458   11.3585053537
H         0.6444707540   -4.1015930073   10.8067263283
C         2.0517514174   -5.7168282428   11.1352793682
H         1.5787193490   -6.3841769948   10.4116625056
C         3.1838138790   -6.1466088410   11.8440578842
H         3.5805593626   -7.1511942419   11.6892987798
C         5.0934574170   -7.6115448017   14.0847130147
C         3.8309344438   -8.1477351607   14.3988076629
H         2.9483885034   -7.5062650679   14.3969728329
C         3.7073010558   -9.5159040521   14.6890086529
H         2.7247592072   -9.9320460043   14.9215708116
C         4.8410492495  -10.3451891068   14.6749872318
H         4.7422283316  -11.4099415972   14.8962850134
C         6.1029716404   -9.8027466226   14.3814938892
H         6.9896442531  -10.4387783034   14.3877172492
C         6.2315028255   -8.4383697201   14.0871681953
H         7.2076167547   -8.0110421568   13.8633046170

100
d1c2, Final energy is   -2157.12358812188     
C         7.3360195129   -2.3523221981   17.2380854879
H         8.0482990903   -2.0200871062   18.0074880166
N         7.0871141742   -3.7483616994   17.2877815507
P         8.4441316278   -6.1841771668   18.5263758465
Pd        9.1175218515   -5.0183982163   16.6554293544
C         6.8572597524   -1.4095046725   16.3897724663
N         7.6234219030   -4.1228513985   14.1277674642
P         5.3276583902   -5.9767806767   13.7746088186
Pd        6.0937528539   -4.8254427283   15.6182741671
C         5.8090977015   -1.6338645889   15.3238902719
H         6.2552697955   -2.0047739584   14.3864208049
H         5.2812946470   -0.6887196990   15.1070982644
H         5.0660671891   -2.3837428368   15.6410086511
C         7.4111774300   -0.0017690223   16.4701231448
H         8.1556235946    0.1044325523   17.2760510256
H         6.6021165930    0.7323185848   16.6417001872
H         7.8964165749    0.2875338101   15.5184805985
C         6.5464497140   -4.1341040873   18.5401676456
C         5.5359554993   -3.3608648149   19.1692326168
H         5.2443599418   -2.4203311902   18.7001804086
C         4.8958520363   -3.8078982452   20.3286799468
H         4.1090909892   -3.1949153474   20.7748884280
C         5.2332272819   -5.0452042589   20.9063976242
H         4.7187915435   -5.4041208133   21.7993759877
C         6.2559401668   -5.8048007070   20.3252720452
H         6.5543796705   -6.7534665251   20.7750088313
C         6.9195438402   -5.3408136690   19.1779305471
C        10.7591520495   -6.3128634507   16.5198314059
H        10.9440234190   -6.8573933191   17.4564382846
H        11.6436174854   -5.7115403460   16.2650879735
H        10.5238058812   -7.0246640214   15.7149699890
C         9.6752933069   -6.1412723804   19.9399760925
C         9.4843602745   -6.8565713175   21.1370184921
H         8.6249521791   -7.5181715736   21.2489430225
C        10.4089063270   -6.7273197686   22.1844692842
H        10.2599251530   -7.2865779001   23.1104295344
C        11.5192601188   -5.8779251124   22.0433746238
H        12.2368296131   -5.7791421079   22.8604497679
C        11.7056958200   -5.1583468698   20.8521494829
H        12.5662339615   -4.4958465351   20.7394180913
C        10.7854382339   -5.2896601059   19.8007925095
H        10.9090115834   -4.7401028021   18.8648810240
C         8.0277896280   -7.9696394024   18.1784585594
C         8.7248220967   -9.0464261098   18.7516760053
H         9.5197263043   -8.8641090943   19.4749353631
C         8.3967942721  -10.3618185943   18.3804106883
H         8.9384503054  -11.1987572109   18.8265234036
C         7.3842120341  -10.5960909076   17.4379689700
H         7.1328063270  -11.6189143981   17.1489293464
C         6.7009056185   -9.5148446002   16.8546014939
H         5.9261387274   -9.6895563070   16.1097220100
C         7.0248999505   -8.2016270215   17.2160481505
H         6.5231188283   -7.3589704873   16.7348353636
C        10.1021259029   -4.1203035297   14.5576601176
C         8.7878568382   -3.6504491584   14.6816856144
H         8.6562654467   -2.7588797377   15.3024735467
C        10.4889451312   -5.2683539167   13.6572352199
H        11.3974873970   -5.7612055731   14.0335939143
H        10.7001103710   -4.9114436351   12.6328737120
H         9.6842838917   -6.0123921541   13.5893180341
C        11.2314893494   -3.2055363999   14.9902963064
H        10.8788813625   -2.4370038348   15.6967968289
H        11.6641552478   -2.6910702398   14.1101019599
H        12.0507552730   -3.7716611916   15.4640581110
C         7.5407256462   -4.5559364728   12.8235649001
C         8.3788866473   -4.0595679342   11.7768839742
H         9.1479688482   -3.3314523903   12.0363329029
C         8.2080164669   -4.4652922320   10.4545046987
H         8.8692879724   -4.0579561375    9.6854506375
C         7.1913930867   -5.3744424044   10.0921057225
H         7.0626420544   -5.6853430586    9.0543561652
C         6.3310873606   -5.8478564674   11.0899871999
H         5.5195007909   -6.5333386793   10.8360236404
C         6.4972871466   -5.4479875044   12.4252960406
C         4.4865364956   -5.4529729241   16.7944109509
H         4.8501614370   -6.1436843656   17.5694421066
H         3.6905166371   -5.9331828055   16.2039872804
H         4.0955619691   -4.5399527130   17.2715186750
C         3.6025029170   -5.4839149382   13.2278168548
C         3.0406657564   -4.3297767073   13.7993291921
H         3.5911998955   -3.8116891936   14.5865034557
C         1.7882218157   -3.8727585733   13.3614858149
H         1.3525399811   -2.9757168819   13.8065970122
C         1.0951686248   -4.5715881226   12.3594950179
H         0.1197604099   -4.2158805059   12.0209153814
C         1.6520630581   -5.7333543859   11.7980199314
H         1.1120047013   -6.2817514079   11.0232328832
C         2.9054586693   -6.1916251522   12.2319811105
H         3.3361918107   -7.1005477206   11.8084558816
C         5.2931709120   -7.8498849361   13.7249608390
C         4.1679758544   -8.5499526823   14.2013022287
H         3.3037182569   -8.0001059704   14.5770968352
C         4.1504623675   -9.9531807885   14.1707717093
H         3.2708310836  -10.4902389072   14.5316438065
C         5.2599342987  -10.6621919229   13.6788758751
H         5.2447573857  -11.7536471950   13.6546259913
C         6.3888523092   -9.9632343800   13.2214351778
H         7.2554292382  -10.5081853316   12.8420738449
C         6.4060898888   -8.5600396918   13.2399517533
H         7.2714321307   -8.0125401214   12.8637220094

100
d1c3, Final energy is   -2157.09630747148     
Pd        5.1518088512    5.1508883168    2.9855407312
P         6.7900926567    4.4718555615    1.4660584834
N         5.4484747261    3.0311855268    3.6521337021
C         4.7270833923    2.8086510811    4.7647794430
H         5.2239840820    2.3844673516    5.6532434591
C         3.3301758274    3.0870544406    4.8585435239
C         2.4962570104    3.0921362313    3.5856576646
H         3.0284190325    3.5568328331    2.7454844534
H         1.5487669986    3.6275932827    3.7414489699
H         2.2548178121    2.0472894241    3.3112206038
C         2.5998589680    2.4599517659    6.0413138237
H         2.2243370341    1.4565303396    5.7591762268
H         1.7345345351    3.0633833787    6.3504562467
H         3.2605259615    2.3527208220    6.9144862313
C         6.6984957604    2.4662216760    3.4398309987
C         7.1865138863    1.3230941164    4.1287756381
H         6.5660288590    0.8547909715    4.8937929836
C         8.4346074854    0.7751651753    3.8141930713
H         8.7865823073   -0.0978345465    4.3685000761
C         9.2278820907    1.3191062250    2.7889188204
H        10.1973608065    0.8823746657    2.5443008902
C         8.7492715666    2.4291025355    2.0729657523
H         9.3518346233    2.8686597060    1.2760771605
C         7.5125798338    3.0000896608    2.3940570490
C         8.2693477038    5.4657097946    0.8998840635
C         9.3846816859    5.6111842250    1.7476787876
H         9.4099036521    5.0861718812    2.7031055714
C        10.4571858773    6.4280010593    1.3611052910
H        11.3193540000    6.5344768011    2.0223776235
C        10.4202976283    7.1068449006    0.1322097255
H        11.2555368727    7.7432799537   -0.1664402830
C         9.3061781286    6.9656032808   -0.7114977353
H         9.2727167939    7.4898314695   -1.6687022771
C         8.2312225568    6.1479799362   -0.3311066765
H         7.3728128462    6.0291711477   -0.9943195788
C         6.0486086033    3.7887949980   -0.1226488392
C         4.6664582482    3.9485526501   -0.3198811228
H         4.0781168389    4.4621492031    0.4445567744
C         4.0641413947    3.4459316139   -1.4846645239
H         2.9900075941    3.5703014806   -1.6362366013
C         4.8434658664    2.7882240946   -2.4492744359
H         4.3764949421    2.4004017807   -3.3570617407
C         6.2258326569    2.6280228351   -2.2494939932
H         6.8315167082    2.1147300861   -2.9993884835
C         6.8310151296    3.1272983311   -1.0866002643
H         7.9047615736    3.0080159525   -0.9321809273
Pd        4.0877210055    5.1237056488    5.4856306965
P         3.4511107336    5.2427086228    8.0299458871
N         4.8344191632    7.0257294368    6.1468617431
C         5.8086573944    7.6389748987    5.3808685298
H         5.6279624105    8.6502478574    4.9949625238
C         6.9985023686    7.0536537697    5.0648516805
C         7.3872374218    5.6731696706    5.5273827254
H         6.7816682883    5.3621482039    6.3952931300
H         7.2290531168    4.9240934482    4.7299684620
H         8.4578317046    5.6390147705    5.8001512502
C         7.9809827422    7.7811796276    4.1859949860
H         8.9842618732    7.8130609830    4.6515042288
H         8.1034568279    7.2694715499    3.2157770799
H         7.6573925277    8.8147011842    3.9815329820
C         3.9600854102    7.7842948251    6.9196427085
C         3.8265284289    9.2001550150    6.8674935601
H         4.4246173099    9.7807715976    6.1666643487
C         2.9385933399    9.8763749314    7.7146429696
H         2.8564163364   10.9631043278    7.6327008561
C         2.1618377481    9.1846567458    8.6564755242
H         1.4714956501    9.7164002916    9.3135191970
C         2.2992689725    7.7874134034    8.7476189070
H         1.7253165479    7.2243997719    9.4861265994
C         3.1685094051    7.1004484491    7.8954403512
C         1.8090025275    4.6334137753    8.7207471086
C         0.6392262624    4.9369708746    7.9920758593
H         0.7012926062    5.5976098421    7.1253392423
C        -0.5965009025    4.4057795239    8.3856583467
H        -1.4962698265    4.6519205953    7.8172724385
C        -0.6785721933    3.5638334238    9.5086518411
H        -1.6412935236    3.1485254865    9.8136673157
C         0.4826591293    3.2643326873   10.2378265415
H         0.4257983863    2.6201682796   11.1182456246
C         1.7228772000    3.7965198288    9.8485282215
H         2.6197130999    3.5648403439   10.4253408912
C         4.6654418003    5.0812234643    9.4692487505
C         5.1705671680    3.7992985043    9.7692061638
H         4.8164853588    2.9313618220    9.2071036364
C         6.1268490878    3.6321768321   10.7816688220
H         6.5059658037    2.6337735400   11.0107551895
C         6.6038743974    4.7495274121   11.4872667668
H         7.3576339938    4.6229952725   12.2673183717
C         6.1165464188    6.0296817326   11.1782810224
H         6.4892678029    6.9019757103   11.7198663989
C         5.1467596388    6.1979724198   10.1767268920
H         4.7674792344    7.1926164679    9.9386496643
C         2.4921341120    6.0431572290    4.4323898686
H         1.6083625607    5.6497638650    4.9574293861
H         2.4554324688    5.7934637898    3.3673036807
H         2.6220706343    7.1203552221    4.5885601519
C         4.9525737904    7.1045876177    2.3391626812
H         4.5172664500    7.0760152163    1.3243998996
H         4.2793188899    7.6213584049    3.0370704620
H         5.9372964871    7.5922997688    2.3182874767

100
d1c4, Final energy is   -2157.10201963791     
Pd        4.8298640308    5.3494309472    2.9573551543
P         6.7773287120    4.5760711035    1.7016796298
N         5.2663426782    3.1485845936    3.7828280507
C         4.6289691346    2.9513005336    4.9570472021
H         5.2079500047    2.6021310078    5.8268087073
C         3.2170441733    3.0483229082    5.1210166083
C         2.3219963232    2.9801345134    3.8979161453
H         2.7932495982    3.4336273996    3.0189130452
H         1.3535862124    3.4682993650    4.0871703966
H         2.1188741913    1.9137363383    3.6793069151
C         2.6279998842    2.3113152458    6.3140241444
H         2.4579490635    1.2528059947    6.0362039585
H         1.6583229728    2.7314038292    6.6122699572
H         3.2971256606    2.3338959893    7.1859198453
C         6.5392270117    2.5936600193    3.6325889157
C         6.9653498021    1.4324397604    4.3378082351
H         6.2799210217    0.9447380899    5.0316815679
C         8.2309913630    0.8756198349    4.1230470132
H         8.5252381338   -0.0084372503    4.6933685594
C         9.1090294875    1.4241083978    3.1748095244
H        10.0945623102    0.9869141444    3.0065817072
C         8.6904449108    2.5402260299    2.4318054164
H         9.3522708386    2.9821628311    1.6849202057
C         7.4352079706    3.1184563587    2.6587296685
C         8.2938583474    5.5055984998    1.1089897054
C         9.3884112239    5.6973700578    1.9751717566
H         9.3797135484    5.2426930678    2.9665314505
C        10.4841585730    6.4689997017    1.5612831688
H        11.3307547351    6.6092264674    2.2365491050
C        10.4890507977    7.0632635004    0.2886282898
H        11.3411630913    7.6666884216   -0.0304933103
C         9.3954577489    6.8778602433   -0.5726853052
H         9.3947016980    7.3340794789   -1.5648888548
C         8.3003214736    6.0999048509   -0.1665367513
H         7.4573240589    5.9441730559   -0.8422081085
C         6.0747268323    3.8156127808    0.1226816118
C         4.9375289081    4.4097062521   -0.4546177446
H         4.4878044559    5.2829925740    0.0214579245
C         4.3789566637    3.8615657805   -1.6209420619
H         3.4940878730    4.3217956818   -2.0657039621
C         4.9474343273    2.7168379131   -2.2020832649
H         4.5054831169    2.2842059358   -3.1021361325
C         6.0804570885    2.1226386980   -1.6211385721
H         6.5205332576    1.2285755034   -2.0681386116
C         6.6455544613    2.6711259363   -0.4599227625
H         7.5143001931    2.2020663007    0.0045891917
Pd        3.9793092309    5.1029766712    5.6207128532
P         3.2633082821    5.3167319067    7.8560109153
N         4.5955600231    7.1175137034    6.1104572885
C         5.6031732957    7.7317461342    5.3757558030
H         5.3852070725    8.7252941941    4.9600981809
C         6.8159838805    7.1841431299    5.1114052547
C         7.2150810342    5.8162627466    5.6080760339
H         6.6451349736    5.5418643436    6.5098513103
H         7.0126889228    5.0420597965    4.8454989250
H         8.2950637130    5.7789285320    5.8388023098
C         7.8066312153    7.9227781766    4.2486935099
H         8.7840045319    8.0181195609    4.7593484512
H         8.0034410039    7.3898179196    3.3025836908
H         7.4475018055    8.9332489822    3.9939890129
C         3.8163398357    7.8528988223    6.9703404119
C         3.8145467866    9.2776971745    7.0930077921
H         4.4792888183    9.8752354910    6.4706750385
C         2.9636995218    9.9164411821    8.0009115014
H         2.9700536294   11.0089251211    8.0414885348
C         2.1128402824    9.1957506954    8.8615003990
H         1.4540864662    9.7119431316    9.5612009541
C         2.1499198107    7.7923217750    8.8160745594
H         1.5403773030    7.1958995406    9.4987793809
C         2.9790138040    7.1485925942    7.8927545812
C         1.7462046508    4.5488997956    8.6186795134
C         0.5369779716    4.6945550010    7.9100086156
H         0.5338769192    5.2325963262    6.9592687564
C        -0.6442140113    4.1445395483    8.4240975924
H        -1.5804412112    4.2604160677    7.8745465339
C        -0.6210413683    3.4426653456    9.6426665865
H        -1.5411785722    3.0099624991   10.0402704749
C         0.5840873751    3.2996851393   10.3471416276
H         0.6033698264    2.7624820885   11.2975865291
C         1.7709656461    3.8536276832    9.8387531643
H         2.7061786241    3.7538913783   10.3910113463
C         4.7200980700    4.9766700206    8.9844920938
C         5.1190862519    3.6512124689    9.2437347146
H         4.5171754245    2.8153116197    8.8834895785
C         6.2941173375    3.3995539968    9.9668208488
H         6.5944707624    2.3694666834   10.1695508098
C         7.0831655037    4.4697433260   10.4203924834
H         8.0035907698    4.2743820767   10.9741636597
C         6.6878756486    5.7906310997   10.1553778908
H         7.3004069705    6.6259740819   10.5007179685
C         5.5076585842    6.0483370600    9.4409153588
H         5.2053589867    7.0736552113    9.2247324192
C         2.8450979261    6.1329162514    3.2296865737
H         2.1316990628    5.4404716415    3.6909126787
H         2.5341948304    6.3248066014    2.1894800843
H         2.8710306157    7.0728766610    3.7933309149
C         5.0331244987    7.2823144463    2.1880706792
H         4.5327775953    7.3173980709    1.2061550956
H         4.5780431400    8.0046836864    2.8722671213
H         6.1071739644    7.4831701106    2.0797802579

100
d1c5, Final energy is   -2157.15621113026     
Pd        6.1346485259    4.9007170790    4.5482973031
P         7.5715253327    5.1958033085    2.7124364542
N         6.4867010074    2.8411910500    4.2288791562
C         6.2764515407    2.3133293493    5.4918384890
H         7.1619259394    1.9852310581    6.0577446233
C         4.9871885828    2.0142127672    6.0387574414
C         3.7658930780    2.0331082193    5.1332849432
H         3.8958097045    2.7634988979    4.3234936526
H         2.8630854910    2.2921873703    5.7079152649
H         3.6128316102    1.0320286832    4.6839680626
C         4.9259403180    1.0202083638    7.1890196378
H         4.8411911569   -0.0147209637    6.8002817436
H         4.0442698492    1.2113328495    7.8209688096
H         5.8266553594    1.0796657055    7.8205736914
C         7.6421199099    2.5159462290    3.5275965923
C         8.2213225462    1.2171836483    3.5964398562
H         7.7953951388    0.4896099720    4.2890647122
C         9.2634986355    0.8517740648    2.7403710736
H         9.6774331322   -0.1571373468    2.8083898847
C         9.7622409373    1.7492118003    1.7761502293
H        10.5589485466    1.4472597406    1.0943893428
C         9.2251810704    3.0431938223    1.7125085794
H         9.6010767282    3.7599207211    0.9788449441
C         8.2175656699    3.4435799795    2.6044171353
C         8.9878291145    6.2965585229    3.2751781031
C        10.3434304590    5.9479606537    3.1463271057
H        10.6199060478    4.9948742568    2.6954005271
C        11.3351769902    6.8187803145    3.6236226248
H        12.3877501837    6.5431546443    3.5298459897
C        10.9774335328    8.0403604960    4.2198186633
H        11.7522116311    8.7149750285    4.5901096025
C         9.6229939859    8.3863122771    4.3507046858
H         9.3374562336    9.3212074962    4.8362888906
C         8.6286383620    7.5089443239    3.8933912886
H         7.5725843278    7.7368799828    4.0409075645
C         7.2594822856    5.7160109673    0.9329286834
C         6.6190887454    4.8061174866    0.0703280190
H         6.3889304193    3.7990708716    0.4236662434
C         6.2850349013    5.1963705508   -1.2344873619
H         5.7931564451    4.4861553897   -1.9025186650
C         6.5786394299    6.4969842979   -1.6786580399
H         6.3124539654    6.8020557973   -2.6926820493
C         7.2156544129    7.4034997241   -0.8159804386
H         7.4517214301    8.4131132492   -1.1592722351
C         7.5562158025    7.0166495549    0.4895232764
H         8.0571079879    7.7184322947    1.1588458849
Pd        5.2610970449    4.0342514931    6.7805212399
P         3.3346320158    5.0520028146    7.7527552761
N         5.6723207286    6.2771514972    6.1957270723
C         6.7036489754    7.0369324948    6.7684752098
H         6.4207903810    8.0591307115    7.0543443751
C         7.9831271158    6.6534762591    7.0404365272
C         8.5882493893    5.3041944361    6.7451993562
H         9.1335835246    5.3247590967    5.7849347234
H         9.3173743740    5.0338263285    7.5300342126
H         7.8379843898    4.5030978464    6.6767073813
C         8.9259960029    7.6499267032    7.6725644352
H         9.3025418403    7.2789137520    8.6448308931
H         9.8130824849    7.8055941908    7.0305097413
H         8.4460219770    8.6281341718    7.8403513835
C         4.4562247532    6.9951521907    6.0233759497
C         4.4266336172    8.1683633867    5.2327266696
H         5.3565325080    8.4969129798    4.7664566909
C         3.2356104326    8.8664092923    5.0152738592
H         3.2405121838    9.7553484950    4.3809159641
C         2.0343321021    8.4160942392    5.5911248631
H         1.1001375017    8.9533298016    5.4177989415
C         2.0476619366    7.2681262292    6.3951118474
H         1.1231867887    6.9075662678    6.8488045106
C         3.2423933790    6.5628978238    6.6172739510
C         1.5879147559    4.3799585666    7.7326924192
C         0.9614367450    4.1763161573    6.4852588844
H         1.4546669933    4.5117280550    5.5716478172
C        -0.2931816852    3.5542459477    6.4229231424
H        -0.7738387218    3.4059178246    5.4536302744
C        -0.9286394651    3.1241692739    7.6004001562
H        -1.9052607780    2.6385063157    7.5499209983
C        -0.3027491331    3.3203741923    8.8421402491
H        -0.7920861322    2.9901648822    9.7610693808
C         0.9524951967    3.9455196208    8.9112027897
H         1.4366515442    4.1003015744    9.8767783050
C         3.5823250237    5.8182579765    9.4522490015
C         4.8307813783    5.6161935035   10.0659595069
H         5.5751567929    4.9935173464    9.5620684279
C         5.1133981251    6.2266972873   11.2982448160
H         6.0864846283    6.0729475593   11.7693409326
C         4.1462890621    7.0327760053   11.9196174694
H         4.3648520618    7.5071150639   12.8787376767
C         2.8966403422    7.2323379391   11.3072214998
H         2.1452525379    7.8623062371   11.7883090332
C         2.6156607417    6.6318301386   10.0706900693
H         1.6515129792    6.7958690347    9.5863016245
C         3.0476456082    5.6363813955    3.0385418963
H         3.6390250768    4.7883377531    3.4216204664
H         2.6487142879    6.1852542023    3.9040545085
H         2.1991601066    5.2311468320    2.4600471392
C         3.9287710091    6.5517253311    2.1736148749
H         4.3286942864    6.0182846055    1.2973303204
H         3.3627716452    7.4288430952    1.8167078212
H         4.7876040349    6.9121081315    2.7595958382
 
92
d1c6, Final energy is   -2077.38172691852     
Pd        6.0641905644    4.4035719942    4.8837135718
P         7.6938373371    5.0533740496    3.3643560012
N         6.5541484169    2.4790663768    4.2401269386
C         6.0553364765    1.5724174119    5.1707153596
H         6.7713361919    1.0704942117    5.8402338395
C         4.7133305358    1.1553636861    5.1803112761
C         3.7863528324    1.4980499149    4.0273419288
H         4.1109032146    2.4207544020    3.5283433254
H         2.7508262338    1.6262870963    4.3811240986
H         3.7906531925    0.6721760771    3.2889014779
C         4.3086449477   -0.0351033247    6.0314396407
H         4.2210358660   -0.9381767531    5.3964326331
H         3.3250684615    0.1292440980    6.5028373383
H         5.0449148475   -0.2344908809    6.8256772704
C         7.7600157743    2.2765564280    3.6052007455
C         8.3518447412    0.9893000978    3.4419859749
H         7.8638230109    0.1246141196    3.8950328481
C         9.5076416113    0.8229946339    2.6740175937
H         9.9321463861   -0.1786175157    2.5681340564
C        10.1220147796    1.9117228934    2.0244016814
H        11.0159275437    1.7677194465    1.4160070838
C         9.5684490226    3.1915838163    2.1842903898
H        10.0402533086    4.0566986613    1.7123227650
C         8.4340292216    3.3805422384    2.9842968221
C         9.0712922144    6.1845215771    3.9044825190
C        10.3283569817    5.6812054373    4.2850426795
H        10.5290467948    4.6125997327    4.2055811396
C        11.3184376635    6.5562809086    4.7585464792
H        12.2944764332    6.1613588345    5.0478195273
C        11.0558315953    7.9325309276    4.8588218860
H        11.8280511782    8.6119185411    5.2261518622
C         9.7958425239    8.4332726017    4.4910594608
H         9.5809425402    9.4997799568    4.5820189432
C         8.7987322182    7.5619639094    4.0307959453
H         7.8192654797    7.9511783140    3.7520333119
C         7.0021846701    5.8435535391    1.8099913136
C         5.6239909773    5.6916587019    1.5677975946
H         5.0105233681    5.1408789379    2.2848097487
C         5.0496013574    6.2678758291    0.4247342865
H         3.9789022613    6.1549031195    0.2436054823
C         5.8470723908    6.9989375237   -0.4708878601
H         5.3978454354    7.4532989201   -1.3564563226
C         7.2215734330    7.1551365674   -0.2238138886
H         7.8418816577    7.7261819528   -0.9178743875
C         7.8021322146    6.5787090080    0.9166394287
H         8.8661093532    6.7117540727    1.1201828930
Pd        4.6456621591    2.9079873183    6.5662428311
P         3.4157644248    4.7792256297    7.3425004723
N         5.5143496527    6.1344254367    5.8806185183
C         6.3877937299    7.0888037843    6.3546682345
H         6.0856876022    8.1387267758    6.2320780459
C         7.5434389344    6.8192632793    7.0336915714
C         8.0127084327    5.4114472857    7.2962276074
H         7.1554475824    4.7239801615    7.3935322980
H         8.6391611416    5.0301338957    6.4690601835
H         8.6167013727    5.3684636533    8.2191138709
C         8.3823833883    7.9431303474    7.5783844549
H         8.5142881492    7.8337728264    8.6717357090
H         9.3940910421    7.9504143094    7.1312082286
H         7.9212389587    8.9261563579    7.3858614150
C         4.2781524506    6.5647687847    5.3654348267
C         4.1369485349    7.5010720759    4.3178563802
H         5.0368141807    7.9241579855    3.8674443307
C         2.8633630900    7.8406471632    3.8376356311
H         2.7700099381    8.5563098205    3.0169314332
C         1.7133272393    7.2584245481    4.3975629822
H         0.7232134636    7.5252251392    4.0226488214
C         1.8372795321    6.3365040396    5.4535913255
H         0.9468947965    5.8951381839    5.9048383256
C         3.1076614712    5.9959265080    5.9348818095
C         1.6794619779    4.4171106527    7.9720820898
C         0.9630221422    3.3841098716    7.3381638034
H         1.4372479092    2.8259915612    6.5259639861
C        -0.3392164127    3.0702992011    7.7552038206
H        -0.8922701519    2.2712892376    7.2558933639
C        -0.9235453308    3.7738395534    8.8227894217
H        -1.9328509495    3.5226151316    9.1564232519
C        -0.2045441584    4.7961596575    9.4636119098
H        -0.6522396231    5.3416752218   10.2971849547
C         1.0922846411    5.1245989961    9.0350413554
H         1.6510281656    5.9209444322    9.5296448227
C         4.2380872144    5.8403248924    8.6515639832
C         5.2140229353    5.2394111192    9.4628173519
H         5.4325741790    4.1770899116    9.3315835015
C         5.9218689648    6.0091685086   10.3977283695
H         6.6913200743    5.5398308590   11.0142794962
C         5.6544311050    7.3817051827   10.5238880238
H         6.2112370171    7.9828508013   11.2457486494
C         4.6792059382    7.9832923423    9.7114084339
H         4.4767702986    9.0531490242    9.7987206593
C         3.9725579085    7.2153535610    8.7734711715
H         3.2399452269    7.6859318787    8.1151935702
 
92
d1c6b,  Final energy is   -2077.37133118470     
C         6.4712912128   -2.1535966387   17.5706211607
H         5.9008565062   -2.1288482770   18.5085253417
N         6.7269393932   -3.4362413405   17.0599507377
P         8.5174929215   -5.6837253860   18.2393180568
Pd        8.8946308311   -4.1258477908   16.5139772760
C         6.8830359601   -0.9597670767   17.0609964168
N         8.5740431461   -3.8677707905   13.5306139910
P         5.8348069475   -5.0438476692   13.2094965577
Pd        6.9426923787   -3.7769164393   14.8597666066
C         7.6582003823   -0.8007233020   15.7745722714
H         8.4674247781   -1.5453434781   15.6938574757
H         8.1019912904    0.2061949161   15.7039493793
H         7.0099205330   -0.9493460517   14.8906291458
C         6.5394267745    0.3139460683   17.7974698723
H         5.9658010386    0.1183924764   18.7178160035
H         5.9450263759    0.9949382767   17.1584949820
H         7.4548933767    0.8709231002   18.0742077670
C         6.0004713296   -4.4641455861   17.7226495457
C         4.5901482230   -4.3663390406   17.8418303136
H         4.1007989691   -3.4910134001   17.4122123264
C         3.8406380644   -5.3789244480   18.4472310468
H         2.7548783056   -5.2777016471   18.5125679808
C         4.4746445305   -6.5277289675   18.9564683320
H         3.8928190535   -7.3233730043   19.4258485813
C         5.8677568611   -6.6357592547   18.8572722923
H         6.3776778747   -7.5219626090   19.2399812157
C         6.6290137657   -5.6140652359   18.2653442613
C         9.0237059230   -5.2994365875   20.0087043729
C         8.7358191370   -6.1453581392   21.0954124654
H         8.2320497035   -7.0986083439   20.9278571891
C         9.1031955530   -5.7628462937   22.3942914491
H         8.8803733213   -6.4204897932   23.2373438002
C         9.7496193843   -4.5334305545   22.6110145160
H        10.0308221746   -4.2372784645   23.6237080754
C        10.0348265261   -3.6880868891   21.5267292777
H        10.5380469890   -2.7330907667   21.6918012883
C         9.6764846384   -4.0725525630   20.2247548142
H         9.8914919255   -3.4296070490   19.3663617538
C         8.8582500724   -7.5033961842   17.9714050297
C         9.8560368405   -8.1882830581   18.6886191959
H        10.3940951481   -7.6821918608   19.4918332528
C        10.1520748173   -9.5248950312   18.3749388566
H        10.9241630161  -10.0529126239   18.9389410116
C         9.4582574775  -10.1788603379   17.3440903517
H         9.6895921198  -11.2182813026   17.1023433595
C         8.4678115777   -9.4901998390   16.6232363590
H         7.9231696980   -9.9818195830   15.8162888894
C         8.1691971450   -8.1557376804   16.9293036140
H         7.4096710842   -7.6221861665   16.3570285232
C        10.3546872175   -4.8786522471   15.0178101335
C         9.6732436760   -3.7971580220   14.3762693614
H        10.0743148497   -2.7837984014   14.5222750434
C        10.0248364380   -6.3238687023   14.6860181760
H        10.3267035525   -6.9810216752   15.5148751979
H        10.5650421374   -6.6432311937   13.7752740547
H         8.9509673254   -6.4684573273   14.5055608074
C        11.7737023811   -4.6454642900   15.5109598281
H        11.9505900295   -3.5849069002   15.7512576105
H        12.5071639244   -4.9533332119   14.7388892714
H        11.9655167537   -5.2465954959   16.4137655987
C         8.5092426586   -4.7397120633   12.4548640882
C         9.6586218998   -5.0350357794   11.6668043876
H        10.6258085645   -4.6537938825   11.9978516112
C         9.5406203307   -5.7449411398   10.4717165634
H        10.4380230724   -5.9421000000    9.8802049061
C         8.2854065899   -6.1943425417   10.0112351820
H         8.2008895052   -6.7379896342    9.0688308337
C         7.1480377303   -5.9446516372   10.7911218896
H         6.1674658215   -6.3008740241   10.4676078088
C         7.2553082897   -5.2572898902   12.0118477654
C         4.3091446691   -4.8541046913   12.1192208365
C         4.3573954645   -3.9447630156   11.0448374243
H         5.2903134045   -3.4242545687   10.8190066955
C         3.2147548262   -3.7238530067   10.2623586277
H         3.2595861433   -3.0232918730    9.4257158304
C         2.0177394903   -4.4000760445   10.5542700737
H         1.1271144003   -4.2231965274    9.9476799553
C         1.9695632971   -5.3033176038   11.6282533947
H         1.0430538779   -5.8349401894   11.8565569142
C         3.1123877545   -5.5337973448   12.4103985035
H         3.0757121054   -6.2425857721   13.2395306254
C         5.6031699820   -6.7512482930   13.9914393210
C         4.8903406393   -6.8396967306   15.2027637904
H         4.5313500982   -5.9368797174   15.6974180663
C         4.6637655697   -8.0921268335   15.7944920405
H         4.1263595208   -8.1450186843   16.7411993116
C         5.1588530179   -9.2581192462   15.1888374481
H         4.9919760087  -10.2304876629   15.6569179552
C         5.8872436253   -9.1681966539   13.9914799609
H         6.2823530332  -10.0711958522   13.5202524550
C         6.1100630325   -7.9182341935   13.3917623280
H         6.6760821952   -7.8504217278   12.4625319399
 
100
d1c7,  Final energy is   -2157.09594569769     
C         7.2653256481   -3.0466855215   17.3094345163
H         7.8326833962   -3.2038047097   18.2427397896
N         6.1622811028   -3.8504074736   17.0911196302
P         8.1620523830   -5.9171314628   18.5689052940
Pd        8.8914578927   -5.3661828320   16.3674056045
C         7.6545375744   -1.9783850196   16.5444272023
N         7.6470150597   -4.2000257252   13.7133766051
P         5.2668685426   -5.8905183610   13.1400079924
Pd        5.8708024136   -4.9093150111   15.1632371601
C         6.8535056046   -1.4888825981   15.3662995718
H         7.3720596616   -1.6527253347   14.4044639970
H         6.6793288248   -0.3994973628   15.4576167860
H         5.8875829481   -2.0119263749   15.3084187018
C         8.9118629302   -1.2197607400   16.8877827987
H         9.3979446192   -1.6281423884   17.7901408912
H         8.7026815219   -0.1454280040   17.0541199260
H         9.6508742121   -1.2615084640   16.0606981104
C         5.6816482781   -4.5077344198   18.2326161073
C         4.3387105595   -4.2605662424   18.6178578509
H         3.7750574383   -3.5521804830   18.0090881594
C         3.7510423314   -4.8856730578   19.7204438542
H         2.7142718210   -4.6593048562   19.9804065032
C         4.4901939185   -5.7955031272   20.4976497488
H         4.0422825002   -6.2880194316   21.3627005672
C         5.8149962510   -6.0713921522   20.1405562067
H         6.3898572416   -6.7975476092   20.7188067621
C         6.4121638051   -5.4474309390   19.0246062820
C         8.4920192537   -7.2497410563   15.6027394150
H         7.8549506589   -7.8063668400   16.2991340624
H         9.4586669732   -7.7510787950   15.4483698726
H         7.9632457025   -7.0541256242   14.6620817223
C         9.2675536041   -4.9395251434   19.7412215112
C         8.7879439985   -4.4423112767   20.9651464076
H         7.7575018441   -4.6417021834   21.2612842697
C         9.6297233913   -3.6729979630   21.7835864522
H         9.2527636510   -3.2815951907   22.7306836471
C        10.9495371509   -3.4035130403   21.3847133329
H        11.5999348314   -2.7996876469   22.0207845058
C        11.4298159729   -3.9032191636   20.1629099364
H        12.4525275596   -3.6892303030   19.8455613713
C        10.5893850503   -4.6675961659   19.3386490484
H        10.9451358649   -5.0374758394   18.3734416101
C         8.3338945160   -7.7062333976   19.0945199045
C         9.4987997457   -8.1592319818   19.7382098025
H        10.2738605013   -7.4461074411   20.0247124554
C         9.6576485664   -9.5268096397   20.0124843953
H        10.5615809947   -9.8749532339   20.5166964120
C         8.6577309568  -10.4425352398   19.6461841127
H         8.7855939749  -11.5057454812   19.8588601598
C         7.4921286997   -9.9879235262   19.0074501179
H         6.7092376380  -10.6937790521   18.7230475262
C         7.3276342945   -8.6226775761   18.7317598872
H         6.4188641314   -8.2654197912   18.2444342476
C        10.0032731982   -4.7949794789   14.4351676071
C         8.8058492961   -4.0215892267   14.3868907649
H         8.7990321973   -3.1581539063   15.0568612249
C        10.3049090043   -5.9320548584   13.4864208811
H        10.9759516951   -6.6610131174   13.9699168785
H        10.8088965645   -5.5550072418   12.5770522873
H         9.3969890511   -6.4497558374   13.1583490015
C        11.2431550963   -4.1145153183   15.0103073143
H        10.9763418112   -3.3282831037   15.7364715403
H        11.8342921207   -3.6379634007   14.2028256648
H        11.8990313782   -4.8472808513   15.5083104582
C         7.6443141931   -4.6432885037   12.4060136243
C         8.6585997090   -4.2695100417   11.4721258562
H         9.4856489060   -3.6557632876   11.8309924627
C         8.5878407741   -4.6510278388   10.1331436282
H         9.3811491619   -4.3411926936    9.4483325477
C         7.5041851920   -5.4142697470    9.6507961335
H         7.4494262595   -5.7033915558    8.6001478963
C         6.4885480347   -5.7801325375   10.5426164449
H         5.6372834292   -6.3670029673   10.1914188584
C         6.5561025516   -5.4022656602   11.8934698121
C         4.4411281289   -6.1079561613   16.0871926956
H         4.9577880935   -6.5730981755   16.9396397599
H         4.0426358427   -6.8921667736   15.4302252592
H         3.6359896974   -5.4480506234   16.4390293739
C         3.6108611138   -5.2973649787   12.4936957277
C         3.0531383315   -4.1470062825   13.0783477231
H         3.5691406173   -3.6799363031   13.9214407169
C         1.8504235651   -3.6247695592   12.5774056492
H         1.4173246103   -2.7306932637   13.0307324911
C         1.2051703696   -4.2521697570   11.4989868371
H         0.2694859403   -3.8443916483   11.1107125135
C         1.7579274064   -5.4089656262   10.9237693912
H         1.2542210867   -5.9020526606   10.0896204945
C         2.9612216798   -5.9329214519   11.4201276445
H         3.3883644771   -6.8386381009   10.9866503283
C         5.1879024559   -7.7599598181   13.0197771276
C         4.0054382941   -8.4550878965   13.3351366782
H         3.0898355189   -7.8996982706   13.5435930986
C         4.0036093672   -9.8585188085   13.3671341993
H         3.0821908443  -10.3923217225   13.6093441345
C         5.1804495566  -10.5716976364   13.0871103961
H         5.1780945092  -11.6632790178   13.1150073826
C         6.3592071879   -9.8783897646   12.7652514053
H         7.2753652015  -10.4280339237   12.5393471324
C         6.3648404569   -8.4761334587   12.7308013322
H         7.2746260163   -7.9342350483   12.4684268147

100
d1c8,  Final energy is   -2157.07711449444     
C         6.9814275842   -3.2203875792   16.8446357106
H         7.4279842800   -3.0597918321   17.8386723180
N         6.1496054472   -4.3063778243   16.7120304693
P         8.3545128060   -5.7329471125   18.6103136692
Pd        9.1621427000   -5.3104919331   16.4449121599
C         7.2536729851   -2.2683706354   15.8929132690
N         8.0271431102   -4.9469358306   13.8076578466
P         5.4214524629   -6.1715503048   13.1313637425
Pd        6.6130773988   -5.9589866757   15.1880620563
C         6.5749150478   -2.2204776714   14.5529575507
H         7.2107248737   -2.6299110660   13.7470843120
H         6.3371407256   -1.1748586500   14.2838202354
H         5.6477492801   -2.8074302996   14.5538840942
C         8.2536148063   -1.1803946343   16.1960759567
H         8.6897758603   -1.2957745239   17.2017687522
H         7.7930885469   -0.1759110737   16.1240018753
H         9.0880784322   -1.1858227405   15.4663706311
C         5.6840331520   -4.8431219181   17.9296810077
C         4.2988574966   -4.7522875849   18.2026235530
H         3.6821811967   -4.1967709448   17.4939883713
C         3.7231212565   -5.3573789964   19.3256948536
H         2.6475663554   -5.2688949046   19.4955106038
C         4.5246073983   -6.0820566987   20.2211069687
H         4.0864249895   -6.5757995247   21.0905348175
C         5.9020692216   -6.1754924362   19.9793178474
H         6.5280841489   -6.7624221816   20.6544517719
C         6.4937622867   -5.5520042872   18.8638642196
C         7.6020195941   -7.7448735376   14.6491209809
H         6.9066208297   -8.5856189332   14.7519283525
H         8.4516093023   -7.8273842815   15.3388965975
H         7.9333561404   -7.6217494725   13.6118421295
C         9.0888948558   -4.4963236575   19.8332045499
C         8.4918192538   -4.2064909414   21.0732846643
H         7.5595772569   -4.6959815825   21.3573159621
C         9.0830399311   -3.2681024116   21.9344067205
H         8.6133945105   -3.0435767939   22.8944807009
C        10.2689058700   -2.6153301253   21.5595641339
H        10.7242041974   -1.8826161316   22.2293396126
C        10.8619777867   -2.8970910834   20.3181521169
H        11.7769627312   -2.3822009917   20.0172290415
C        10.2735231512   -3.8359968369   19.4566238458
H        10.7111617957   -4.0520422321   18.4781977809
C         8.6972877725   -7.4242771964   19.3545917876
C         9.3355986238   -7.6029239496   20.5931473319
H         9.6512192662   -6.7345142170   21.1731469133
C         9.5633531503   -8.9015670199   21.0817790297
H        10.0620945529   -9.0362107419   22.0441244265
C         9.1483813761  -10.0179846697   20.3404522459
H         9.3244529424  -11.0255398432   20.7227708816
C         8.5088290741   -9.8373136206   19.1010449164
H         8.1858329778  -10.7029201805   18.5186743964
C         8.2877187634   -8.5454336303   18.6049843620
H         7.7993827954   -8.4055387241   17.6382718695
C        10.4286431869   -4.9756026728   14.5132829760
C         9.1668312772   -4.3843511401   14.4006442600
H         9.0838246650   -3.3256789584   14.6784750448
C        10.7800943573   -6.2906149988   13.8587941017
H        11.4335087137   -6.8904428757   14.5141792844
H        11.3320274109   -6.1056327626   12.9170900071
H         9.8841667443   -6.8697669411   13.6147701921
C        11.6102809012   -4.1196651282   14.9371280293
H        11.2761979808   -3.1898612875   15.4238427329
H        12.2249408063   -3.8489979425   14.0561066560
H        12.2649724015   -4.6697301112   15.6337411096
C         7.9161840157   -5.1121966320   12.4645231409
C         8.9166638480   -4.7087038907   11.5178498419
H         9.8167215849   -4.2213584886   11.8936487919
C         8.7538025818   -4.9331842345   10.1539977308
H         9.5447335435   -4.6148638570    9.4697446713
C         7.5996971978   -5.5645956258    9.6376593619
H         7.4887119960   -5.7405476437    8.5669125186
C         6.5936500538   -5.9494703639   10.5305701652
H         5.6895651430   -6.4391159096   10.1604817493
C         6.7340736741   -5.7206894220   11.9103978948
C         5.2586938973   -7.1913523799   16.2302004069
H         5.6927253443   -7.4427381605   17.2065114126
H         5.0517853684   -8.0928409903   15.6372007480
H         4.3440070817   -6.5976781111   16.3600332830
C         3.9798162346   -4.9711302643   13.0851960984
C         3.5922928621   -4.3220567224   14.2690475068
H         4.1651877986   -4.4798278190   15.1850336881
C         2.5000657038   -3.4387627623   14.2484485806
H         2.2046992493   -2.9261149022   15.1664804443
C         1.8020765882   -3.2073947681   13.0531679469
H         0.9551095350   -2.5183208107   13.0389179116
C         2.1965887010   -3.8571549010   11.8703882141
H         1.6599272048   -3.6729466580   10.9373550375
C         3.2845619110   -4.7420644658   11.8840200972
H         3.5950374879   -5.2449775540   10.9667700769
C         4.7055748317   -7.8085827030   12.6176109609
C         3.3776965237   -8.1339739737   12.9598634803
H         2.7406297781   -7.3854403312   13.4334477078
C         2.8804703628   -9.4158483595   12.6859895484
H         1.8499291887   -9.6630625053   12.9486556726
C         3.7037211199  -10.3779310056   12.0763790022
H         3.3138852918  -11.3754276835   11.8643333217
C         5.0295670481  -10.0550310112   11.7420500397
H         5.6725905238  -10.7988852289   11.2671261059
C         5.5341806830   -8.7749967200   12.0123585887
H         6.5598232457   -8.5173758512   11.7474298441

100
d1c9,  Final energy is   -2157.12679132915     
C         7.6227995704   -2.6501192653   17.2848541321
H         8.1635873419   -2.8836335292   18.2138004710
N         6.4854457135   -3.3553306231   17.0063563792
P         8.4178251477   -5.7458450649   18.1927816684
Pd        9.2670518221   -5.0913935234   16.0874416900
C         8.1046643963   -1.6189396073   16.5131479508
N         7.8121649501   -4.0827496068   13.7381126921
P         5.3527285985   -5.7933982577   13.4024730041
Pd        6.1251420044   -4.4898075090   15.2110924116
C         7.3636690935   -1.0895089915   15.3157166355
H         7.9831543847   -1.1318680154   14.4017342563
H         7.1112297321   -0.0229466761   15.4724277907
H         6.4447761596   -1.6604700562   15.1288186897
C         9.4224750520   -0.9779538956   16.8468053479
H         9.8672237194   -1.4046302576   17.7599808716
H         9.3195967447    0.1166018270   16.9742424131
H        10.1456485543   -1.1229565385   16.0188485463
C         5.9797833871   -4.1665088198   18.0377598086
C         4.6302893303   -3.9283631547   18.4099402062
H         4.0919386089   -3.1578370897   17.8570145046
C         4.0244322848   -4.6127035555   19.4664332612
H         2.9907607332   -4.3878722282   19.7366136845
C         4.7437843487   -5.5956026864   20.1667232893
H         4.2811801096   -6.1489505742   20.9859922913
C         6.0565451567   -5.8941222717   19.7738636737
H         6.5907823311   -6.7083721378   20.2664690747
C         6.6891796821   -5.1955315327   18.7303889228
C         4.2407986260   -7.0998039361   16.8561174348
H         4.0348806416   -8.1742158203   16.7272807452
H         4.4259068663   -6.9086051295   17.9199876503
H         5.1705189776   -6.8717867430   16.3120668516
C         9.5435862436   -5.1255371314   19.5731829319
C         9.0909175047   -4.8254479241   20.8702756975
H         8.0367783046   -4.9474009546   21.1209144409
C         9.9901027361   -4.3400943001   21.8346851559
H         9.6298696626   -4.1006789557   22.8375118075
C        11.3427183617   -4.1527832748   21.5084763960
H        12.0384331932   -3.7693549356   22.2578385579
C        11.7965973722   -4.4476505415   20.2117416507
H        12.8451391696   -4.2922286487   19.9486608623
C        10.9000255175   -4.9279598466   19.2461770170
H        11.2355132383   -5.1336180050   18.2254468219
C         8.3050912416   -7.6075383476   18.4407653865
C         8.7069277404   -8.2609581082   19.6182730193
H         9.1348555573   -7.6856633694   20.4418404030
C         8.5554262925   -9.6537272963   19.7287220676
H         8.8722410875  -10.1615998402   20.6425227050
C         7.9988696025  -10.3896143890   18.6701912619
H         7.8798844651  -11.4713958408   18.7615400047
C         7.6020128743   -9.7346097988   17.4912925200
H         7.1738964845  -10.2941724933   16.6580506414
C         7.7631688823   -8.3474808607   17.3714853190
H         7.4712878077   -7.8404180874   16.4490447648
C        10.2656199200   -4.5828946932   14.1548125614
C         9.0672425575   -3.8291342499   14.2638462333
H         9.1705375503   -2.8506663582   14.7357000868
C        10.3893609789   -5.8732614203   13.3741769741
H        11.1127437727   -6.5396745936   13.8732983016
H        10.7488545877   -5.6837542674   12.3445638612
H         9.4266228221   -6.3907159128   13.2982333073
C        11.5780884576   -3.8666850434   14.4251879044
H        11.4268202686   -2.9884475720   15.0727097723
H        12.0361665464   -3.5233994932   13.4758161308
H        12.3021413924   -4.5430287270   14.9096505044
C         7.6736066035   -4.5646135561   12.4498278046
C         8.6120877552   -4.2276110571   11.4229897373
H         9.4935272015   -3.6477796763   11.6968341196
C         8.3905189274   -4.5830751125   10.0940307056
H         9.1252806369   -4.2898672662    9.3399574828
C         7.2368102790   -5.2974508639    9.7104746203
H         7.0676076172   -5.5694297725    8.6675781224
C         6.3078403318   -5.6456504358   10.6978598179
H         5.4036382520   -6.1964542969   10.4305552751
C         6.5200375041   -5.2944010351   12.0398079597
C         3.0796491458   -6.2367073615   16.3402518176
H         2.1661801794   -6.4012750643   16.9369321588
H         2.8388235538   -6.4532326835   15.2875730922
H         3.3364068514   -5.1678403140   16.4025840120
C         3.6278516243   -5.6558817060   12.6775468791
C         2.8792756617   -4.5093284328   12.9981445512
H         3.3076590562   -3.7708708354   13.6803701388
C         1.5967373379   -4.3349682474   12.4567413174
H         1.0179683821   -3.4438524801   12.7085561947
C         1.0561946287   -5.3090568011   11.6005291579
H         0.0552164803   -5.1764800033   11.1847222649
C         1.8003346287   -6.4583054852   11.2855939848
H         1.3814733166   -7.2194907590   10.6236548452
C         3.0854162475   -6.6330312603   11.8224458256
H         3.6596010230   -7.5311881239   11.5904667541
C         5.6425776498   -7.6488610026   13.5808308853
C         4.6298308391   -8.5262072825   14.0079114401
H         3.6211346823   -8.1516916166   14.1766654949
C         4.9189965404   -9.8826369035   14.2237589129
H         4.1252249903  -10.5574652437   14.5513335392
C         6.2207113133  -10.3701646306   14.0226513994
H         6.4431699270  -11.4255463498   14.1937007927
C         7.2332870682   -9.4955741236   13.5931493585
H         8.2471710182   -9.8650266150   13.4267419167
C         6.9425542601   -8.1431626248   13.3647858625
H         7.7164735224   -7.4698404255   13.0000403387

100
d1d1, Final energy is   -2157.12489689971     
C         7.0856790196   -2.3428278795   16.7368583826
H         6.6373081573   -2.0000452618   15.7990513339
N         6.9068459890   -3.7202006580   17.0430149646
P         8.0758384653   -6.0782916974   18.5122917168
Pd        8.8107771205   -5.1457863414   16.5476630756
C         7.8465007446   -1.4974761096   17.4732574193
N         7.5695789232   -4.0051775205   13.9596590472
P         5.3512515942   -5.9207055822   13.4224046725
Pd        6.0014448286   -4.8273338170   15.3299191053
C         8.5982355386   -1.9743284035   18.6948339605
H         7.9923097364   -1.8929220219   19.6158886120
H         9.5154393993   -1.3799959469   18.8463115803
H         8.8742269284   -3.0369573275   18.5829949284
C         7.9812430596   -0.0448790258   17.0859910268
H         7.4364564107    0.1791650590   16.1544243714
H         9.0435384216    0.2279413434   16.9435328157
H         7.5907302117    0.6202943792   17.8792853062
C         6.2578773068   -3.9899715866   18.2632348154
C         5.2307338257   -3.1527259840   18.7769780801
H         5.0219376759   -2.2153497682   18.2615255907
C         4.4711565790   -3.5341068859   19.8857878598
H         3.6763819214   -2.8717239826   20.2375762316
C         4.6893330259   -4.7681542305   20.5281645053
H         4.0708741535   -5.0776191710   21.3720943713
C         5.7265715729   -5.5879951322   20.0691940273
H         5.9222545202   -6.5497806536   20.5490929260
C         6.5252166147   -5.1800482966   18.9876580849
C        10.2131719086   -6.6936194240   16.3829632916
H        10.2559918221   -7.3298921551   17.2782131323
H        11.2047181767   -6.2601637269   16.1839750426
H         9.8701882095   -7.2925815660   15.5254976812
C         9.2903391031   -5.7805200370   19.9143430299
C         8.9130186803   -5.9084952863   21.2641700517
H         7.8914775459   -6.1866833710   21.5226094803
C         9.8451356743   -5.6476391036   22.2800673976
H         9.5473619585   -5.7448842710   23.3260950925
C        11.1522480401   -5.2519036857   21.9515483440
H        11.8742898756   -5.0440059463   22.7439296901
C        11.5253171303   -5.1120811806   20.6054329862
H        12.5366876249   -4.7921106623   20.3464919150
C        10.5966928502   -5.3752838638   19.5861179187
H        10.8635556064   -5.2508209087   18.5358679222
C         7.6955038721   -7.9037958341   18.4742247198
C         8.0983138532   -8.7865697199   19.4891997011
H         8.6566308673   -8.4130492424   20.3487366146
C         7.7931022512  -10.1540318166   19.3796347642
H         8.1087525728  -10.8431971733   20.1658149983
C         7.0907675867  -10.6304812166   18.2618667826
H         6.8588988717  -11.6944818649   18.1779745013
C         6.6956145422   -9.7436077430   17.2445707079
H         6.1667154588  -10.1084155609   16.3637277386
C         6.9997650452   -8.3792942775   17.3450076086
H         6.7178125680   -7.6876387095   16.5484181889
C        10.0036547869   -4.3236924528   14.5011258007
C         8.7574928987   -3.6950094313   14.5851593555
H         8.7166747470   -2.8183104673   15.2409818869
C        10.2779250288   -5.4709859927   13.5635946869
H        11.0870447150   -6.1073383053   13.9521270787
H        10.5842193710   -5.1017313931   12.5679144797
H         9.3785353471   -6.0838516204   13.4249528062
C        11.2158383992   -3.6061941482   15.0626235968
H        10.9186152435   -2.8268498018   15.7823548433
H        11.7947413462   -3.1257149373   14.2497656595
H        11.8973098227   -4.3098829418   15.5687044761
C         7.5246521286   -4.3597677080   12.6276871617
C         8.4365690185   -3.8456345121   11.6543821612
H         9.2377977130   -3.1898410129   11.9978318668
C         8.2969381116   -4.1404158851   10.2995485238
H         9.0123951153   -3.7184950976    9.5890439357
C         7.2422892863   -4.9524097118    9.8307216623
H         7.1316180448   -5.1663424012    8.7666911895
C         6.3322266222   -5.4701770497   10.7599961513
H         5.5019216447   -6.0961777684   10.4249948342
C         6.4739177041   -5.1902026330   12.1284503454
C         4.4610208361   -5.6642029291   16.4541043374
H         4.9000356185   -6.4060608801   17.1391835040
H         3.6857997907   -6.1389241796   15.8329163230
H         4.0237774358   -4.8375707042   17.0367585637
C         3.5781474674   -5.7514045948   12.8633269446
C         2.7870874920   -4.7713188732   13.4882684765
H         3.2226541003   -4.1867452460   14.3016167290
C         1.4609182704   -4.5779863757   13.0719478568
H         0.8439740140   -3.8203087243   13.5594366449
C         0.9267090958   -5.3646512364   12.0380242975
H        -0.1064437532   -5.2153886447   11.7174965612
C         1.7155794095   -6.3510308349   11.4216333935
H         1.2985644221   -6.9667753795   10.6220068117
C         3.0419214456   -6.5484334050   11.8349857071
H         3.6530828473   -7.3260501771   11.3733880705
C         5.6940563968   -7.7626778809   13.4202132794
C         4.7009472943   -8.6855033208   13.7971581480
H         3.6878493276   -8.3401474980   14.0084898201
C         5.0146645993  -10.0514220085   13.8877726977
H         4.2383214049  -10.7662162510   14.1694762766
C         6.3209055490  -10.4952974691   13.6219226414
H         6.5651944914  -11.5565930758   13.7005208378
C         7.3138335639   -9.5701270572   13.2573351193
H         8.3307059266   -9.9090816901   13.0495342170
C         7.0005699077   -8.2079835561   13.1473068259
H         7.7613305105   -7.4877148869   12.8437053001
 
100
d1d2, Final energy is   -2157.09496850755     
C         6.7582400801   -3.2333178581   15.5947042486
H         6.1847370403   -3.2418383680   14.6615062792
N         6.6786292932   -4.3773946656   16.3932731433
P         8.1468774304   -6.0110496681   18.7155710578
Pd        9.3336238078   -5.8111797413   16.7191223829
C         7.5512663071   -2.1613104771   15.8499929506
N         8.4352152680   -5.2870267409   13.8397556573
P         5.5909143880   -6.0946780534   13.5429729454
Pd        7.0948456384   -6.3264992581   15.3667301842
C         8.4502002927   -2.1107098737   17.0615394825
H         7.9631626934   -1.6136761453   17.9222063786
H         9.3745271734   -1.5463703539   16.8427901251
H         8.7223658111   -3.1296728535   17.3852523587
C         7.5465781329   -0.9651609566   14.9293189132
H         6.9170367507   -1.1406133386   14.0427135350
H         8.5702757644   -0.7277895078   14.5820473848
H         7.1740876461   -0.0578590318   15.4437604525
C         6.1321279618   -4.2891512846   17.6469962139
C         5.1117434966   -3.3245821120   17.9506637103
H         4.8732643533   -2.5858457824   17.1838992431
C         4.3990304610   -3.3485253008   19.1471554217
H         3.6057405042   -2.6129958126   19.3077774069
C         4.6719006407   -4.3169539129   20.1361945597
H         4.0943258399   -4.3583855601   21.0609086711
C         5.7363282886   -5.1978060499   19.9203163160
H         6.0121060849   -5.9080006112   20.7025763839
C         6.4820244189   -5.1721239301   18.7270013804
C         7.7174422073   -8.2278042279   14.7044717230
H         6.9354765412   -8.9742507810   14.8942302582
H         8.6327419491   -8.4520263647   15.2693634564
H         7.9289749945   -8.1419636891   13.6310962703
C         9.1093360798   -5.0406956998   20.0203652170
C         8.7259567713   -3.7309032733   20.3589872822
H         7.8063635685   -3.3141838842   19.9475362849
C         9.5310708622   -2.9675031517   21.2188897755
H         9.2296115476   -1.9498064869   21.4764630231
C        10.7169336838   -3.5060732750   21.7435712425
H        11.3415738838   -2.9089587454   22.4113508590
C        11.1002598390   -4.8154353668   21.4038409980
H        12.0213741044   -5.2402795215   21.8091031664
C        10.3026123821   -5.5794644127   20.5391712446
H        10.6015955534   -6.5949811359   20.2703348582
C         8.0289797708   -7.7289557423   19.4574484030
C         7.8403807259   -7.9369265148   20.8361823418
H         7.7789760038   -7.0811568414   21.5099146651
C         7.7646920787   -9.2439826611   21.3423053156
H         7.6181694268   -9.4029923734   22.4127163251
C         7.8841489529  -10.3431869245   20.4756890464
H         7.8269543097  -11.3589737835   20.8722978193
C         8.0924259419  -10.1357550308   19.1016699437
H         8.2009428537  -10.9875992836   18.4271321700
C         8.1720203277   -8.8306141499   18.5937607858
H         8.3410939392   -8.6455970125   17.5318243838
C        10.6364726575   -5.6137857526   14.8871423736
C         9.5425793730   -4.8190208490   14.5084306011
H         9.5807354763   -3.7402750552   14.7290647007
C        10.8677657132   -6.9850037841   14.2866836890
H        11.1482531619   -7.7236208914   15.0569784665
H        11.7025752105   -6.9352883851   13.5607561545
H         9.9667033140   -7.3349032508   13.7726125514
C        11.8599818337   -4.9279431130   15.4782264454
H        11.6199932729   -3.9173571328   15.8455303118
H        12.6574915708   -4.8426890727   14.7144868142
H        12.2843151300   -5.5076204574   16.3179132090
C         7.7874737496   -4.4634805346   12.9453004084
C         8.4203977509   -3.3850741245   12.2606899877
H         9.4715139790   -3.1787558643   12.4666672064
C         7.7213960212   -2.6076317943   11.3331949405
H         8.2375873816   -1.7792493213   10.8416172960
C         6.3740912051   -2.8714041168   11.0198797958
H         5.8366006867   -2.2560564585   10.2970686208
C         5.7308818844   -3.9413981134   11.6615821113
H         4.6785633539   -4.1554071017   11.4605464765
C         6.4202307320   -4.7110081102   12.6069317798
C         5.7031923685   -7.3380200724   16.5736086967
H         6.2108775420   -7.8150417304   17.4165857402
H         5.2059171751   -8.0967829111   15.9512678980
H         4.9914898843   -6.5791049512   16.9182591603
C         3.8347451094   -5.6159854015   13.9492034460
C         3.6032132885   -4.9083758857   15.1428002259
H         4.4414568097   -4.6564873872   15.7881385405
C         2.2941368288   -4.5539778239   15.4961328874
H         2.1235444428   -4.0169910015   16.4309791952
C         1.2189413386   -4.9027245443   14.6616942379
H         0.1985818521   -4.6328500827   14.9416077100
C         1.4544683811   -5.6049344259   13.4676427291
H         0.6207112094   -5.8768534743   12.8168968358
C         2.7623626741   -5.9663829483   13.1075330227
H         2.9469443157   -6.5250575442   12.1888938173
C         5.4676447624   -7.5491473808   12.3865567181
C         4.7373591466   -8.6860295961   12.7847776780
H         4.1793546507   -8.6736457646   13.7228505940
C         4.7291535416   -9.8290141251   11.9733764228
H         4.1598213585  -10.7081125556   12.2819609333
C         5.4550243701   -9.8433203104   10.7694620940
H         5.4508707601  -10.7358555092   10.1407258701
C         6.1895909631   -8.7118521679   10.3794407543
H         6.7557183159   -8.7206944753    9.4458777739
C         6.2014506079   -7.5638721871   11.1877437096
H         6.7714729779   -6.6812128776   10.8933857231

100
d1d3, Final energy is   -2157.12228285618     
C         7.4758702048   -2.1287757291   16.7873551531
H         7.3937192578   -1.8907886074   15.7220654871
N         7.3033034920   -3.4817819454   17.0591419582
P         8.3870830798   -6.1582160486   18.1893427631
Pd        9.4445958107   -5.6116277897   16.1360320760
C         7.8787920832   -1.1508116791   17.6493291643
N         7.9238026267   -3.9448119305   14.0913950910
P         5.7229201664   -5.9821833304   13.6455260377
Pd        6.4877050464   -4.7444291209   15.4959884895
C         8.1838814403   -1.3996008732   19.1089387033
H         7.3355827064   -1.1329011418   19.7686544372
H         9.0462170574   -0.7869653350   19.4268711343
H         8.4217601633   -2.4569982465   19.3016380420
C         8.1042721070    0.2542451738   17.1412609409
H         7.8904068663    0.3377651736   16.0630811278
H         9.1478105022    0.5810933490   17.3152042974
H         7.4602990899    0.9829773543   17.6711046364
C         6.5790732081   -3.9123428356   18.1502842861
C         5.5430845493   -3.1342910975   18.7573346231
H         5.3881681227   -2.1230808970   18.3811944108
C         4.7414204395   -3.6576667326   19.7673074366
H         3.9507320647   -3.0418797422   20.2027874731
C         4.9129450552   -4.9901407367   20.1982950233
H         4.2666027393   -5.4115500120   20.9702713250
C         5.9355439912   -5.7693419372   19.6365590839
H         6.0911122022   -6.7896187365   19.9911866091
C         6.7939836463   -5.2430786365   18.6574067011
C         3.7074915440   -6.7388989193   16.6408524578
H         3.4215937458   -7.1027405444   15.6415132754
H         3.2229058730   -7.3844229395   17.3922390185
H         4.7985501701   -6.8544924775   16.7529025189
C         9.5300723139   -5.7057678533   19.6269061780
C         9.0719686092   -5.2066222327   20.8588600710
H         8.0045177414   -5.0565086380   21.0223260650
C         9.9917198535   -4.8902671434   21.8733856700
H         9.6306505302   -4.4969702459   22.8263125557
C        11.3667329942   -5.0773555019   21.6636036273
H        12.0794431539   -4.8298484178   22.4531721932
C        11.8258545275   -5.5725917309   20.4307601352
H        12.8956570603   -5.7082970800   20.2578944280
C        10.9109118610   -5.8785457489   19.4132074369
H        11.2570995898   -6.2363197827   18.4392119695
C         7.9553107957   -7.9641064672   18.5067670905
C         8.0245379197   -8.5607370308   19.7789848603
H         8.3411206190   -7.9692786756   20.6403849590
C         7.7005522063   -9.9187436284   19.9340686248
H         7.7577107087  -10.3807315791   20.9222144221
C         7.3076756546  -10.6804467719   18.8215227422
H         7.0597707891  -11.7371331569   18.9435796027
C         7.2464031873  -10.0854426793   17.5501014551
H         6.9597324182  -10.6729352644   16.6767297267
C         7.5712108273   -8.7307637235   17.3904141708
H         7.5457843964   -8.2663918884   16.4023470771
C        10.3184194054   -4.7449578876   14.2491442444
C         9.2182198547   -3.9293299278   14.6100932761
H         9.4050879086   -3.1031539380   15.3057622707
C        10.2344253525   -5.8635198189   13.2295777240
H        10.9967393828   -6.6271584320   13.4574657912
H        10.4150437104   -5.4942603291   12.2017763380
H         9.2467783249   -6.3420724094   13.2453782729
C        11.7178455157   -4.2337201780   14.5459665009
H        11.7052613968   -3.4674046605   15.3365015955
H        12.1715013791   -3.7893725583   13.6372554242
H        12.3733578323   -5.0603076735   14.8675908819
C         7.7171644098   -4.2465550600   12.7472669986
C         8.5352223563   -3.6551453334   11.7408175883
H         9.3819076134   -3.0442738909   12.0556969943
C         8.2422654249   -3.8274118072   10.3884238347
H         8.8800342938   -3.3458119020    9.6431961165
C         7.1345209359   -4.5954864189    9.9721892238
H         6.9072289582   -4.7161196854    8.9119264187
C         6.3354469170   -5.2069661935   10.9452859972
H         5.4861082514   -5.8300979296   10.6557074853
C         6.6257246937   -5.0462635861   12.3106740763
C         3.2893722732   -5.2715706076   16.8157124238
H         3.5304472601   -4.9163780641   17.8255035649
H         2.2078988882   -5.1447471767   16.6419737809
H         3.8192620205   -4.6224825130   16.0978298189
C         3.9134484727   -5.9585837595   13.1470388752
C         3.2199453031   -4.7480144389   13.3342886875
H         3.7459340514   -3.8879271748   13.7545718350
C         1.8625088000   -4.6596575799   12.9979487362
H         1.3275147240   -3.7195989887   13.1473647391
C         1.1911618467   -5.7814278267   12.4810443211
H         0.1311046038   -5.7148864377   12.2279023599
C         1.8842950100   -6.9877215896   12.2920053496
H         1.3670286276   -7.8597105548   11.8859543959
C         3.2468943976   -7.0784967473   12.6203417605
H         3.7859465715   -8.0158314179   12.4770237183
C         6.2670533938   -7.7714432405   13.4454091850
C         5.6953139344   -8.7620655917   14.2689077897
H         4.9373384016   -8.4901502862   15.0025049414
C         6.0991012458  -10.0998397537   14.1448829863
H         5.6328106252  -10.8621503207   14.7721385135
C         7.1001126654  -10.4547773194   13.2247583811
H         7.4216045112  -11.4944645572   13.1381247496
C         7.6831471285   -9.4660620618   12.4172907431
H         8.4620582378   -9.7322309735   11.6998078123
C         7.2611606098   -8.1301128718   12.5164504690
H         7.7010746693   -7.3701593139   11.8713241653

100
TS-1, Final energy is   -2157.10271510143     
C         7.7096407594   -2.9993282408   17.4549521632
H         8.6671929984   -3.1051027799   16.9418947286
N         6.8438024995   -4.1019121651   17.1943415110
P         8.2438259059   -6.6120097779   18.0070466500
Pd        8.1615105261   -5.6301021742   15.9415418049
C         7.5566784999   -1.8643258449   18.1833282211
N         7.8264312540   -4.3094373384   14.2281311516
P         5.2059934748   -5.6346178807   13.5068555566
Pd        5.7358455893   -4.2959890928   15.2934843631
C         6.2879776121   -1.3860029934   18.8559288408
H         5.4192391874   -1.5011735914   18.1878833517
H         6.3737631107   -0.3171713506   19.1126998710
H         6.0619025304   -1.9343126556   19.7859833889
C         8.7511332171   -0.9418870986   18.3282520432
H         9.6331371593   -1.3259121757   17.7918768737
H         9.0301109687   -0.8166460991   19.3918142843
H         8.5214149937    0.0697242436   17.9433953358
C         6.2073863293   -4.7105125737   18.3245072561
C         5.0176111126   -4.2248007841   18.9082080813
H         4.5456775768   -3.3497030494   18.4761357616
C         4.4198204749   -4.8669990843   20.0012720256
H         3.4974633282   -4.4576619979   20.4197978927
C         4.9790185285   -6.0354816253   20.5416489435
H         4.5068789945   -6.5415408046   21.3857486542
C         6.1414061178   -6.5609975065   19.9613893519
H         6.5714032723   -7.4955698402   20.3266091881
C         6.7389530717   -5.9091545755   18.8708275593
C         9.3435675124   -7.0316912251   14.9677067189
H         8.8907113937   -8.0278892916   15.0982424577
H        10.3569595616   -7.0342585681   15.4048198050
H         9.3926433680   -6.7657139972   13.8999680205
C         9.7364319078   -6.0332592677   18.9853430801
C         9.7742228218   -6.1137967210   20.3888254454
H         8.9207093468   -6.5186093471   20.9356086910
C        10.9049470670   -5.6551185202   21.0813208325
H        10.9349511163   -5.7139628743   22.1712882986
C        11.9930013662   -5.1151960054   20.3736952748
H        12.8699763195   -4.7553001131   20.9158963253
C        11.9501145924   -5.0303309670   18.9727106099
H        12.7909074849   -4.6031736236   18.4220802303
C        10.8214215108   -5.4906788734   18.2763160123
H        10.7588433278   -5.4189803163   17.1898519665
C         8.1429658804   -8.4589117861   18.2860284826
C         9.2270931035   -9.1861044015   18.8073593252
H        10.1367793913   -8.6650311108   19.1092026312
C         9.1316242295  -10.5804988037   18.9468293494
H         9.9755616900  -11.1415686218   19.3535169915
C         7.9561659654  -11.2475163493   18.5678363262
H         7.8820977430  -12.3312910532   18.6790330111
C         6.8765540686  -10.5177105094   18.0412737394
H         5.9617106945  -11.0283820520   17.7358546852
C         6.9679265264   -9.1275938307   17.8918854098
H         6.1322325738   -8.5687651785   17.4689246535
C         9.6631851351   -2.6503302868   14.6170698453
C         8.3990565145   -3.0015901225   14.2956254706
H         7.6869573728   -2.1998880739   14.0579670734
C        10.7608227902   -3.6254112923   14.9569557163
H        11.0950733623   -3.4796686267   16.0011223152
H        11.6443687348   -3.4495502457   14.3154763644
H        10.4353882167   -4.6659588070   14.8385360003
C        10.0450928569   -1.1894050381   14.6799713330
H         9.1924142994   -0.5340550006   14.4424612225
H        10.8672124456   -0.9647193473   13.9754737153
H        10.4107808132   -0.9222946383   15.6882373235
C         7.8441626729   -4.8721145037   12.9330910653
C         8.9691274101   -4.7514882205   12.0743440990
H         9.8201562913   -4.1628356714   12.4133999021
C         8.9968541811   -5.3750224390   10.8228848431
H         9.8844073055   -5.2678279527   10.1946178897
C         7.9048755119   -6.1367401595   10.3688883660
H         7.9279045650   -6.6188968347    9.3901375306
C         6.7720515200   -6.2457179432   11.1863927558
H         5.8940310263   -6.7927969941   10.8373053117
C         6.7383123565   -5.6157229510   12.4402313545
C         3.7897896451   -4.2448561779   16.0183503698
H         3.6948011009   -5.0147637104   16.7978191269
H         3.0511624456   -4.4095025979   15.2184764673
H         3.6457009168   -3.2408035838   16.4517730695
C         3.7348121121   -5.4112566267   12.3712723531
C         3.1722186360   -4.1268362174   12.2670635864
H         3.5813738203   -3.3170511329   12.8754009171
C         2.0913121902   -3.9065235123   11.3993201961
H         1.6532452349   -2.9094962333   11.3197058274
C         1.5691294720   -4.9695570295   10.6436664915
H         0.7258450490   -4.7979227187    9.9713961948
C         2.1233614617   -6.2555999935   10.7589234248
H         1.7127306498   -7.0836367195   10.1772098028
C         3.2035537382   -6.4801057710   11.6262012507
H         3.6273159949   -7.4801364587   11.7338184063
C         5.0338917943   -7.3907411398   14.1365311991
C         3.8266364409   -7.7889327365   14.7407957453
H         2.9875207700   -7.0933039549   14.7929250851
C         3.7052534499   -9.0803643514   15.2743992869
H         2.7648302021   -9.3900551903   15.7352189411
C         4.7900765853   -9.9720961228   15.2117508114
H         4.6933887201  -10.9794389541   15.6216854359
C         5.9999375117   -9.5653263495   14.6278073357
H         6.8510257827  -10.2478813771   14.5969554799
C         6.1251349023   -8.2749014709   14.0902544178
H         7.0637943337   -7.9531894556   13.6427680520
 
100
TS-d1c1, Final energy is   -2157.10804298521     
C         7.2610413568   -2.3269799247   17.4752301231
H         7.9795548965   -2.0697414319   18.2667953559
N         6.9822125882   -3.7178380406   17.4048247725
P         8.3385393765   -6.2918020624   18.3572816753
Pd        8.5535991653   -5.1403965099   16.4145988545
C         6.7839830028   -1.3153227963   16.7115736523
N         7.7960294855   -4.1647752090   14.2819007016
P         5.4027894302   -5.9429405394   13.8405769367
Pd        5.9647666121   -4.6210161011   15.6266382687
C         5.7486344978   -1.4576682859   15.6163775911
H         6.2039824216   -1.7817501711   14.6645045200
H         5.2484738867   -0.4902448143   15.4378175994
H         4.9780829991   -2.2020161285   15.8751353325
C         7.3497078183    0.0764535972   16.8974118876
H         8.0793582996    0.1176437691   17.7224082794
H         6.5456632121    0.8067588688   17.1042104027
H         7.8564855349    0.4225652033   15.9763134965
C         6.4811381325   -4.2066024683   18.6418678000
C         5.4737290001   -3.5011418949   19.3483586464
H         5.1505841310   -2.5367588810   18.9545903442
C         4.8748589399   -4.0410098270   20.4908983427
H         4.0841488572   -3.4808997404   20.9952870967
C         5.2537921113   -5.3073425524   20.9728481036
H         4.7652819051   -5.7403388355   21.8474078783
C         6.2727065173   -6.0056287037   20.3127664754
H         6.5839624807   -6.9921486262   20.6631377385
C         6.9010218792   -5.4444710697   19.1882984200
C         9.4564379737   -6.7421297243   15.4562443507
H         9.1172665026   -7.6953870428   15.8842078470
H        10.5524277146   -6.6521671001   15.5095762777
H         9.1044876752   -6.6388858712   14.4195894959
C         9.8261297592   -6.2106677846   19.4918182641
C         9.7253031081   -6.3928252323   20.8823149800
H         8.7506548443   -6.5609488455   21.3417270997
C        10.8815249041   -6.3312494637   21.6754730398
H        10.8047628931   -6.4645642999   22.7564816501
C        12.1323409919   -6.0913187104   21.0813975433
H        13.0291690138   -6.0420868658   21.7023044487
C        12.2292558321   -5.9049251677   19.6925415017
H        13.1993785177   -5.7090456236   19.2312468569
C        11.0751085091   -5.9614264878   18.8956934021
H        11.1176543777   -5.8021419504   17.8157382389
C         7.8427760216   -8.0876349873   18.2570931132
C         8.6206904801   -9.1174157905   18.8104061109
H         9.5349189993   -8.8779688008   19.3557400514
C         8.2066594170  -10.4521598413   18.6614059433
H         8.8115411036  -11.2568749839   19.0850675115
C         7.0179960678  -10.7469878229   17.9764656660
H         6.6984316852  -11.7850708571   17.8614961827
C         6.2415852740   -9.7097329920   17.4299362152
H         5.3269210411   -9.9343763978   16.8838892652
C         6.6561365778   -8.3787257871   17.5578975778
H         6.0774477605   -7.5709861075   17.1042073737
C        10.1853992256   -3.3418723798   14.6429495162
C         8.8159471888   -3.3042985003   14.7483971711
H         8.4171415168   -2.4756535468   15.3323618376
C        11.0115345112   -4.3775086596   13.9260622088
H        11.7541947381   -4.8130477100   14.6191229285
H        11.5815517715   -3.9193591041   13.0947633202
H        10.4087869344   -5.1902299584   13.5121773001
C        10.9827605602   -2.2555052750   15.3345104997
H        10.3348077290   -1.5772507845   15.9117048766
H        11.5563005070   -1.6482382312   14.6077742759
H        11.7229440336   -2.6970765420   16.0281040003
C         7.7647990355   -4.6543972156   12.9955601321
C         8.6363220867   -4.2164358972   11.9472605719
H         9.3687824549   -3.4440828107   12.1734512563
C         8.5540118027   -4.7395574156   10.6577261889
H         9.2448808679   -4.3697791366    9.8955389627
C         7.6021298807   -5.7237057065   10.3213503152
H         7.5561691179   -6.1425655259    9.3150369160
C         6.6895364913   -6.1228602600   11.3046852500
H         5.9038163520   -6.8417990095   11.0613308203
C         6.7511008447   -5.5901682605   12.6015873744
C         4.2536607953   -5.0798981422   16.7068862515
H         4.5349689681   -5.7913841757   17.4988710266
H         3.4513963635   -5.5024077590   16.0826748387
H         3.9174143482   -4.1359482366   17.1664473877
C         3.7742221791   -5.5345551885   13.0045240892
C         3.1807273869   -4.2976666356   13.3136681418
H         3.6556262702   -3.6561751734   14.0596762684
C         1.9910742892   -3.9133598368   12.6763698688
H         1.5317608430   -2.9527784585   12.9188260619
C         1.3892838572   -4.7672158737   11.7373351894
H         0.4612328486   -4.4701607605   11.2443178910
C         1.9769210185   -6.0073607896   11.4369279569
H         1.5079675836   -6.6747244548   10.7105622548
C         3.1701766901   -6.3921510769   12.0668836801
H         3.6219996029   -7.3591931562   11.8413710060
C         5.3600539859   -7.8098402164   14.0349128429
C         4.1642911008   -8.4634408194   14.3887593176
H         3.2547247994   -7.8836700435   14.5517937421
C         4.1350576971   -9.8633803220   14.4875415116
H         3.2007261082  -10.3678409005   14.7432775643
C         5.3010001998  -10.6111806830   14.2507533442
H         5.2756229791  -11.7004124647   14.3235181260
C         6.5002582373   -9.9548278407   13.9305975832
H         7.4125578962  -10.5299253749   13.7612873734
C         6.5307967491   -8.5570876017   13.8171566811
H         7.4526929695   -8.0420173709   13.5475209745
 
100
TS-d1c3, Final energy is   -2157.08895923386     
Pd        4.9794289980    5.3022873391    3.0331411680
P         6.7642125352    4.5196731716    1.6947027279
N         5.2925592371    3.1784841213    3.8280638373
C         4.5513390338    3.0051311476    4.9429524233
H         5.0402339894    2.6484865907    5.8634661006
C         3.1326759118    3.1601076355    4.9684233285
C         2.3528874581    3.1113637850    3.6656647817
H         2.8786797820    3.6296413759    2.8567832471
H         1.3563825495    3.5618378395    3.7889570332
H         2.2104276472    2.0516517703    3.3775189212
C         2.4047685030    2.4691569084    6.1120878937
H         2.1514462814    1.4346144445    5.8081430322
H         1.4641251563    2.9773313649    6.3654340194
H         3.0180858844    2.4177937306    7.0237562349
C         6.5591668905    2.6165546012    3.7220127410
C         6.9996779316    1.5026950124    4.4891382229
H         6.3283415367    1.0596410367    5.2255933870
C         8.2646860848    0.9420673264    4.2828085183
H         8.5755003530    0.0936125635    4.8967838265
C         9.1245030695    1.4389244546    3.2888360060
H        10.1077967572    0.9940221660    3.1285202490
C         8.6934133356    2.5133294260    2.4926441690
H         9.3452526909    2.9127910001    1.7137449228
C         7.4425204560    3.1001394620    2.7119895775
C         8.2551350096    5.4927252726    1.1278229829
C         9.3575015402    5.6662935025    1.9870970706
H         9.3675827445    5.1725532474    2.9593004157
C        10.4353704629    6.4707993036    1.5890150989
H        11.2897018704    6.5970210207    2.2570367100
C        10.4135715391    7.1133825973    0.3403822326
H        11.2524908008    7.7410719185    0.0335477778
C         9.3104852429    6.9469762099   -0.5131254600
H         9.2883191190    7.4444422619   -1.4848767199
C         8.2323961101    6.1385046990   -0.1227445684
H         7.3806708182    5.9982005099   -0.7903280724
C         6.0955718430    3.7362132255    0.1172910914
C         4.7159132708    3.8217745251   -0.1331486220
H         4.0823133668    4.3589016163    0.5765007861
C         4.1741033691    3.2107338436   -1.2758801262
H         3.1010391961    3.2755841623   -1.4676660904
C         5.0108676192    2.5187926855   -2.1654282817
H         4.5899185311    2.0443538013   -3.0544733246
C         6.3913704640    2.4337148650   -1.9127709260
H         7.0424378826    1.8924146113   -2.6025805010
C         6.9356215069    3.0413551091   -0.7716269201
H         8.0068531037    2.9761502186   -0.5733266097
Pd        3.8837523045    5.2016466859    5.5052494733
P         3.2960866872    5.3001285168    7.8270730942
N         4.6021241848    7.1562243319    6.0944468639
C         5.5742234527    7.7841392711    5.3315627433
H         5.3420518534    8.7712218549    4.9055560407
C         6.7925195209    7.2413505302    5.0664098081
C         7.2163233627    5.8999214423    5.6135096934
H         6.6241989967    5.6350431308    6.5027830193
H         7.0636026225    5.0954889193    4.8719632049
H         8.2895661365    5.9061192014    5.8770301709
C         7.7747549764    7.9782523851    4.1933754560
H         8.7466844792    8.1000527966    4.7084488974
H         7.9853572785    7.4285396470    3.2604449104
H         7.3993698506    8.9767706703    3.9161883762
C         3.8416452584    7.8751912475    6.9893219457
C         3.8390722827    9.2955718070    7.1293845806
H         4.4643507782    9.9032799233    6.4761555408
C         3.0484042429    9.9177725764    8.1031124884
H         3.0562707710   11.0092376855    8.1652418761
C         2.2567283426    9.1772541327    8.9994291895
H         1.6422575876    9.6773267469    9.7495676138
C         2.2875820785    7.7731622687    8.9202128554
H         1.7142503042    7.1643229722    9.6229412261
C         3.0547082511    7.1462953262    7.9354331096
C         1.7612114135    4.5840745828    8.6212658815
C         0.5322713057    4.8197797066    7.9717259296
H         0.5119217882    5.4084620149    7.0514713755
C        -0.6546146933    4.3033831388    8.5074850709
H        -1.6038074945    4.4920180386    8.0017519679
C        -0.6222933895    3.5445090549    9.6912670665
H        -1.5473067136    3.1389917517   10.1059260298
C         0.6005333594    3.3132387600   10.3391878046
H         0.6300819388    2.7342761217   11.2647051861
C         1.7929866012    3.8340369244    9.8090666938
H         2.7401302822    3.6671800651   10.3235996413
C         4.7430955869    4.8940482519    8.9458189138
C         5.1155384280    3.5492878581    9.1420280416
H         4.4970080579    2.7461942890    8.7349686645
C         6.2840763171    3.2387846492    9.8521217075
H         6.5626523209    2.1942926818   10.0073900257
C         7.0966903171    4.2701096309   10.3533740240
H         8.0127642802    4.0291712802   10.8964690710
C         6.7327206907    5.6099551871   10.1455808508
H         7.3654527654    6.4146459969   10.5260284483
C         5.5569255150    5.9255907089    9.4465316731
H         5.2758819580    6.9655214451    9.2747103064
C         2.5685823766    6.2740932819    3.5658904843
H         1.7601191430    5.7318469241    4.0666596305
H         2.4937144822    6.2015254619    2.4765002426
H         2.7158020125    7.2930271740    3.9271629992
C         5.0337363859    7.2006967835    2.1749212692
H         4.5512918049    7.1225963600    1.1851614142
H         4.4887796592    7.8986658031    2.8182896143
H         6.0808204126    7.5153845222    2.0689134805
 
100
TS-d1c4, Final energy is   -2157.08149697370     
Pd        5.7163162626    5.1947752600    3.7070162095
P         7.5946509637    5.0970348324    2.0931724160
N         6.3596942197    3.1998399763    4.1266345128
C         5.8497712834    2.8536741778    5.3413127255
H         6.5539250272    2.5784723990    6.1422839539
C         4.4537214277    2.7126857292    5.6266496820
C         3.4458060700    2.6246872544    4.4916328620
H         3.8017445844    3.1579634849    3.6008829328
H         2.4747504746    3.0417060790    4.8025181514
H         3.2849117761    1.5630832742    4.2208664181
C         4.1112353673    1.8304162703    6.8255161124
H         4.1323149117    0.7651394397    6.5213263895
H         3.1008732860    2.0452702874    7.2033929146
H         4.8298684019    1.9677794665    7.6492897548
C         7.6558884810    2.8186363796    3.7830980898
C         8.2653536571    1.6497473372    4.3205474829
H         7.7242256393    1.0615607714    5.0625931933
C         9.5123701242    1.2125405548    3.8653112265
H         9.9493025224    0.3099863047    4.2988888243
C        10.1917279755    1.9008416107    2.8442680339
H        11.1587565958    1.5475873080    2.4823932392
C         9.6014069446    3.0471096694    2.2925605603
H        10.1077685479    3.5971980878    1.4966779760
C         8.3707383189    3.5211041061    2.7692310890
C         8.8395813774    6.4441275956    2.4927618824
C         9.8950098569    6.2432261120    3.4000867120
H        10.0520401333    5.2582236104    3.8382605482
C        10.7386407495    7.3122121782    3.7429823924
H        11.5526760666    7.1491411046    4.4522068529
C        10.5364785555    8.5830878852    3.1828235700
H        11.1919048863    9.4126487481    3.4549781022
C         9.4830083525    8.7856411194    2.2751904976
H         9.3172475928    9.7718703104    1.8367173474
C         8.6344541428    7.7227149451    1.9355188179
H         7.8128674264    7.8858147146    1.2348795195
C         7.7596455467    4.8853483756    0.2224363298
C         6.7357724232    4.1816237427   -0.4400149877
H         5.8778399527    3.8138770327    0.1282581213
C         6.8182221219    3.9578849843   -1.8220754893
H         6.0220105464    3.4106418727   -2.3311541785
C         7.9183263385    4.4432150049   -2.5491074880
H         7.9804420515    4.2719867446   -3.6257084155
C         8.9346085954    5.1545313086   -1.8908777146
H         9.7900037008    5.5350687775   -2.4536237769
C         8.8583435807    5.3763434001   -0.5063833035
H         9.6450385752    5.9315422324    0.0063029188
Pd        4.7704950299    4.7808764047    6.1895375680
P         3.0759806791    5.1108349928    7.8215764745
N         5.0358445850    6.8832392768    6.6630873463
C         6.2323968413    7.5607088338    6.7723717733
H         6.1388151296    8.6242836330    7.0285852148
C         7.5108112873    7.0980806488    6.6416224764
C         7.9037145985    5.6605931298    6.3849075284
H         7.8722007923    5.3812098516    5.3147424597
H         8.9373652310    5.4798339463    6.7306154963
H         7.2439677922    4.9488255200    6.9102758140
C         8.6595047949    8.0744737869    6.7811861908
H         9.3614107019    7.7663011487    7.5818268062
H         9.2543129301    8.1315818168    5.8509494719
H         8.3054868671    9.0925468345    7.0153033626
C         3.8492906214    7.5754280405    6.8245891717
C         3.6529195797    8.9509066980    6.4979685669
H         4.4851974409    9.5225221614    6.0861745299
C         2.4036569276    9.5616174271    6.6524889200
H         2.2920888179   10.6111364545    6.3676956882
C         1.2918998293    8.8512123918    7.1418091137
H         0.3201319709    9.3353386726    7.2500817006
C         1.4576025579    7.4985655692    7.4861078777
H         0.6145193291    6.9232992175    7.8757394528
C         2.7012657885    6.8798672414    7.3262430824
C         1.4510860106    4.2046369401    7.7961562552
C         0.6042030333    4.3832116236    6.6816344487
H         0.8665321053    5.1178591171    5.9183696704
C        -0.5749432581    3.6339620997    6.5672462877
H        -1.2298670175    3.7858294128    5.7067256787
C        -0.9116594610    2.6904403771    7.5535411636
H        -1.8290539803    2.1057933680    7.4617196886
C        -0.0624416513    2.5004283240    8.6554788978
H        -0.3167649534    1.7678015156    9.4244044170
C         1.1176994599    3.2511848541    8.7777626256
H         1.7735380188    3.1027401183    9.6367844832
C         3.6414563647    5.2013130000    9.6062402418
C         5.0248960713    5.1165941622    9.8412623956
H         5.6957906960    4.9725112479    8.9913184956
C         5.5175108337    5.2531187294   11.1486010029
H         6.5925212604    5.1976168005   11.3318394190
C         4.6285783861    5.4642989400   12.2154268651
H         5.0116318783    5.5650557138   13.2331031394
C         3.2463267203    5.5549882938   11.9759141483
H         2.5567979648    5.7305052139   12.8045371166
C         2.7503892221    5.4319271243   10.6694096130
H         1.6802491835    5.5174748008   10.4730331794
C         3.7924741988    6.2606806299    3.3741643841
H         3.5391957214    5.2547956879    2.9916980826
H         3.2883090396    6.4534459492    4.3250030121
H         3.5217468712    6.9943342594    2.6093210364
C         5.4814179296    7.3824387942    3.6621978945
H         5.6663709840    7.7623734861    2.6513665522
H         4.8098903923    8.0292052029    4.2296391713
H         6.4155224159    7.3090876543    4.2491975377
 
100
TS-d1c7, Final energy is   -2157.06088899165     
C         7.0742942705   -3.1024798922   17.1953621787
H         7.6152328774   -3.0903526393   18.1542511611
N         6.1141109380   -4.0685112772   17.0133400366
P         8.2868742046   -5.8617825656   18.6122720242
Pd        8.9086038793   -5.4351010338   16.3812050043
C         7.3504520391   -2.0864558791   16.3128334918
N         7.8009863857   -4.5300313306   13.8032982704
P         5.3713433933   -6.0375034126   13.0787687155
Pd        6.2058303660   -5.4066806061   15.2190046782
C         6.5733970003   -1.8785965517   15.0459829800
H         7.1029678804   -2.2924691279   14.1691643744
H         6.4098813305   -0.8004073554   14.8677716552
H         5.6050270382   -2.4000031700   15.0954567301
C         8.4583915062   -1.1117247089   16.6202918596
H         8.9565754456   -1.3469175480   17.5748656567
H         8.0778307126   -0.0734132010   16.6643236374
H         9.2284813392   -1.1220122176   15.8241034433
C         5.6819678768   -4.6986783182   18.1995827527
C         4.3205338149   -4.5416452965   18.5511091136
H         3.7083302117   -3.9051854268   17.9105803577
C         3.7694409315   -5.1732507954   19.6704850734
H         2.7143662072   -5.0232652217   19.9101340571
C         4.5672879940   -6.0028875890   20.4757088048
H         4.1459732631   -6.5106085558   21.3454004875
C         5.9165483866   -6.1814299461   20.1442871398
H         6.5383239650   -6.8454463835   20.7480084739
C         6.4863626805   -5.5362205076   19.0282398951
C         7.5915482998   -7.3420413130   15.3010952159
H         6.7582647756   -7.9502226614   15.6597551883
H         8.5157553326   -7.6349342412   15.8145313266
H         7.7128793335   -7.3621889178   14.2178897997
C         9.2571376733   -4.7145549936   19.7477842010
C         8.7461835509   -4.2558079820   20.9739175549
H         7.7493990194   -4.5635941978   21.2940182060
C         9.5118576293   -3.3866572619   21.7682137332
H         9.1096818538   -3.0249976203   22.7170275336
C        10.7873321344   -2.9799658620   21.3421886933
H        11.3783613059   -2.3003601444   21.9597360711
C        11.2992456526   -3.4425557487   20.1179578757
H        12.2881672787   -3.1249804360   19.7803790698
C        10.5332282504   -4.3048186160   19.3189830028
H        10.9053340150   -4.6548456523   18.3520047351
C         8.5893692054   -7.5822100835   19.2930753065
C         9.5364682681   -7.8424729131   20.2986043851
H        10.0803030518   -7.0169768756   20.7606873684
C         9.7829927738   -9.1663545525   20.6999905135
H        10.5211789002   -9.3653322636   21.4799957371
C         9.0825454672  -10.2276477277   20.1059916262
H         9.2773437965  -11.2553640758   20.4191921903
C         8.1314238908   -9.9655664105   19.1038129368
H         7.5842879859  -10.7877513380   18.6376074793
C         7.8868682372   -8.6480032058   18.6946690165
H         7.1575623969   -8.4418811920   17.9091898870
C        10.1989315284   -4.9153747800   14.4757488830
C         8.9892233403   -4.2052335647   14.4578909827
H         8.9944718884   -3.2219316468   14.9418462548
C        10.4526963071   -6.1609590343   13.6587288444
H        11.1104424416   -6.8532987008   14.2106972416
H        10.9544818175   -5.9031197689   12.7060058235
H         9.5219817399   -6.6788008980   13.4020651495
C        11.4447769927   -4.2230425254   15.0060475873
H        11.1842520099   -3.3516759762   15.6281029305
H        12.0817615388   -3.8697348670   14.1702842343
H        12.0554213159   -4.9159482016   15.6090781774
C         7.8066398565   -4.8514551271   12.4749273453
C         8.8496664109   -4.4655546864   11.5676944511
H         9.7008289055   -3.9127668346   11.9658781425
C         8.7784019535   -4.7603160548   10.2094846867
H         9.5934521568   -4.4378042933    9.5560856143
C         7.6797324435   -5.4595645704    9.6612735690
H         7.6374762962   -5.6911341587    8.5960680475
C         6.6427313890   -5.8446435143   10.5172915630
H         5.7843570775   -6.3944972151   10.1246826692
C         6.7030393443   -5.5534881604   11.8913161063
C         4.7032786822   -6.5614757249   16.1158156735
H         5.0843051217   -6.9178505656   17.0803620631
H         4.4582070390   -7.4122060912   15.4638734599
H         3.8337308474   -5.9057258147   16.2632070158
C         3.7883114400   -5.1176946638   12.6651298602
C         3.3221461553   -4.1499084998   13.5710414653
H         3.8761052315   -3.9773478091   14.4965895743
C         2.1572783579   -3.4226848564   13.2786501624
H         1.7966377879   -2.6708617491   13.9839692384
C         1.4603865234   -3.6630997476   12.0838388194
H         0.5544777619   -3.0973141890   11.8565412319
C         1.9265109249   -4.6334662781   11.1796283584
H         1.3853526531   -4.8214712267   10.2498987478
C         3.0897572147   -5.3615583901   11.4687444329
H         3.4500108665   -6.1212728024   10.7733981228
C         4.9751708678   -7.8275844092   12.7285685972
C         3.7036728368   -8.3446719487   13.0460612357
H         2.9232542243   -7.6766515020   13.4139334050
C         3.4409148411   -9.7120738769   12.8752276906
H         2.4518091213  -10.1064032733   13.1171382867
C         4.4447537164  -10.5687672042   12.3931810506
H         4.2383006411  -11.6326551324   12.2600130400
C         5.7130315116  -10.0534652075   12.0784129341
H         6.4944376533  -10.7141252698   11.6969896346
C         5.9813186928   -8.6866942487   12.2464888982
H         6.9589305142   -8.2786150958   11.9866359905
 
100
TS-d1c8, Final energy is   -2157.04813015724     
C         7.3902622407   -3.1137261877   17.1566919894
H         8.0302266565   -3.2577161906   18.0369774234
N         6.2886834080   -3.9291633848   17.0081719043
P         8.3580487128   -6.0335818673   18.5277669946
Pd        9.1125861132   -5.8733137129   16.3140894733
C         7.6978627239   -2.0643515638   16.3312326791
N         7.7269423174   -4.4668179056   14.0119769781
P         5.3512315575   -5.8924215212   13.0210633649
Pd        6.0389454083   -5.1762709488   15.1961356639
C         6.8707130036   -1.6813819717   15.1364327785
H         7.4052540863   -1.8895662335   14.1937389254
H         6.6500841573   -0.5969494615   15.1580080124
H         5.9316443181   -2.2527485984   15.1150704641
C         8.9465866005   -1.2617709602   16.5879564462
H         9.4372144206   -1.5614730795   17.5283034032
H         8.7264614907   -0.1784910018   16.6292831398
H         9.6804371739   -1.3952491291   15.7666905419
C         5.8561870388   -4.5811937138   18.1837121959
C         4.5368512382   -4.2669639243   18.5989472035
H         3.9939538305   -3.5341799652   18.0006201407
C         3.9411564123   -4.8631173521   19.7153002215
H         2.9216012780   -4.5911009949   19.9980636494
C         4.6572411523   -5.8121496527   20.4609221451
H         4.2069893580   -6.2984653190   21.3285897670
C         5.9679553838   -6.1331004770   20.0806875389
H         6.5183104577   -6.8796549967   20.6548306585
C         6.5833194389   -5.5301417451   18.9654185488
C         5.5848819831   -7.0998197756   16.2447147617
H         5.1208473340   -7.9098440887   15.6777761810
H         5.3944271195   -7.1475004990   17.3174056346
H         6.6830598477   -7.1145473517   16.0851311226
C         9.3861239896   -4.9036266818   19.6396523803
C         8.8779218197   -4.3150613651   20.8108340904
H         7.8468532087   -4.5095426880   21.1100200908
C         9.6919034690   -3.4654525115   21.5786394488
H         9.2911876732   -3.0019376244   22.4828713621
C        11.0137787001   -3.2076419397   21.1810404089
H        11.6433861645   -2.5422682357   21.7757430967
C        11.5230579852   -3.7986753274   20.0118458670
H        12.5484616414   -3.5943951406   19.6961945569
C        10.7098595927   -4.6409844402   19.2392432620
H        11.0785571352   -5.0850971515   18.3101810103
C         8.5289005219   -7.7224969486   19.3584062225
C         8.9919491129   -7.8906637218   20.6758509279
H         9.2740190282   -7.0180381870   21.2674741341
C         9.0914168516   -9.1801117693   21.2253417462
H         9.4560571695   -9.3064307333   22.2472581757
C         8.7200874893  -10.3015164329   20.4667570318
H         8.7966249672  -11.3024148762   20.8969725953
C         8.2582098404  -10.1345683504   19.1498508737
H         7.9778401026  -11.0044233917   18.5517972246
C         8.1696222668   -8.8499461751   18.5949346263
H         7.8355553052   -8.7140456926   17.5635255731
C        10.0246213481   -5.3820170414   14.3138201487
C         9.0029300585   -4.4534815456   14.6032194606
H         9.2768642710   -3.5449993617   15.1487021017
C         9.8157582341   -6.5303550066   13.3479188687
H        10.4424800230   -7.3897614885   13.6398342379
H        10.0959348619   -6.2330153960   12.3181031625
H         8.7641939758   -6.8465964616   13.3308271579
C        11.4712869340   -4.9817073844   14.5505113755
H        11.5415157977   -4.1674359868   15.2890576299
H        11.9324459211   -4.6338023589   13.6035361483
H        12.0693377934   -5.8360310068   14.9094077866
C         7.6643372223   -4.4564358831   12.6401453680
C         8.6904458348   -3.8885760813   11.8149985241
H         9.5839789919   -3.4888476913   12.2950548171
C         8.5446322939   -3.8118263848   10.4315761011
H         9.3437109152   -3.3503589323    9.8453695789
C         7.3918170481   -4.2993685441    9.7756291223
H         7.2885894551   -4.2218640436    8.6925157669
C         6.3894050969   -4.8930556278   10.5497674952
H         5.4917317033   -5.3048438129   10.0813531541
C         6.5350910646   -4.9839374226   11.9437772618
C         3.9970766969   -5.8348071448   15.9346731906
H         3.6818229250   -5.9858131931   16.9676634964
H         3.4568042831   -6.4680527555   15.2266257639
H         3.8287994160   -4.7764068001   15.6763488457
C         3.6174742207   -5.3944630717   12.5295872723
C         3.1847469333   -4.1236939950   12.9576455184
H         3.8568174428   -3.5043425745   13.5564022067
C         1.9058237866   -3.6682208719   12.6123819740
H         1.5738726557   -2.6817734954   12.9424741579
C         1.0518167530   -4.4817843566   11.8465148442
H         0.0530952733   -4.1280539253   11.5828986276
C         1.4839782061   -5.7473328659   11.4198649292
H         0.8250464672   -6.3781822773   10.8194149713
C         2.7686025487   -6.2055767335   11.7559604502
H         3.1082953513   -7.1858490191   11.4190058964
C         5.5167398361   -7.7173859463   12.6564344301
C         4.5714581719   -8.6302012348   13.1665072004
H         3.6826056377   -8.2622057272   13.6826473539
C         4.7695106109  -10.0090277500   13.0045242369
H         4.0316689295  -10.7117335285   13.3972153825
C         5.9151296667  -10.4828328240   12.3427444395
H         6.0716872967  -11.5565689455   12.2228215732
C         6.8579213820   -9.5729090279   11.8367907893
H         7.7488606228   -9.9365611831   11.3208621489
C         6.6619823720   -8.1920664535   11.9905646754
H         7.3902203722   -7.4806348788   11.5997507002

92
TS-d1c6, Final energy is   -2077.35604449917     
Pd        5.9872940089    5.1884326039    3.9614609422
P         7.8152974418    5.2000015895    2.4210250242
N         6.4056585100    3.1312495487    4.2031859714
C         5.8755423110    2.7279011378    5.3975741810
H         6.5670435797    2.4300449668    6.2013619403
C         4.4744781115    2.5632049478    5.6325564340
C         3.5110858763    2.5728136305    4.4556839872
H         3.8543675973    3.2691332989    3.6765904978
H         2.5036973062    2.8649197192    4.7895960368
H         3.4446958679    1.5593498613    4.0141414099
C         4.0761022369    1.6526425040    6.7870890857
H         4.0450098235    0.5999121171    6.4432059987
H         3.0751091817    1.9070735381    7.1663172185
H         4.7935160420    1.7233763588    7.6203436986
C         7.7037799222    2.7444679023    3.8544077475
C         8.2383483626    1.4983092092    4.2859453020
H         7.6524420040    0.8777465360    4.9651460378
C         9.4636039403    1.0329441221    3.7991090034
H         9.8419576635    0.0686799641    4.1463703421
C        10.1937912634    1.7746233350    2.8540317282
H        11.1395452347    1.3981406398    2.4606141440
C         9.6823325873    3.0057613812    2.4174654538
H        10.2310036526    3.5970924391    1.6814367383
C         8.4779402826    3.5088034113    2.9299010810
C         9.1849344639    6.4213405730    2.8335892832
C        10.3643275546    6.0567414415    3.5064340738
H        10.5216793281    5.0214179851    3.8070173604
C        11.3388442128    7.0277365911    3.7919778815
H        12.2504585551    6.7362660689    4.3178472647
C        11.1415691930    8.3634169647    3.4105890802
H        11.8986626041    9.1164637798    3.6376267984
C         9.9578190663    8.7313211762    2.7479156438
H         9.7900185782    9.7710126606    2.4600423587
C         8.9823332123    7.7663181251    2.4644042767
H         8.0592661619    8.0566608857    1.9573206827
C         7.8811309787    5.0996665760    0.5335795322
C         6.8007626792    4.4727076117   -0.1150384466
H         5.9561831308    4.1077947226    0.4746333311
C         6.8133810114    4.3183148760   -1.5088874871
H         5.9733380748    3.8302941828   -2.0076968945
C         7.9006550324    4.7962330897   -2.2602216461
H         7.9086065803    4.6787923214   -3.3458338239
C         8.9740536725    5.4298131600   -1.6138129188
H         9.8198212692    5.8042239069   -2.1949756877
C         8.9672385815    5.5828461427   -0.2174595092
H         9.8001922019    6.0758029028    0.2861066165
Pd        4.7598926312    4.6312959900    6.1988364876
P         3.0637692610    5.0712667791    7.7808611127
N         4.9358347546    6.7860931295    6.2761445574
C         6.1350545862    7.4978563274    6.1911077725
H         6.0360396785    8.5737270355    6.0081524880
C         7.4133273424    7.0529690908    6.3531677178
C         7.8412803755    5.6495804430    6.7117344247
H         7.0130201387    5.0520082582    7.1254513387
H         8.2384238719    5.0994079350    5.8378307861
H         8.6514558193    5.6849567081    7.4649441358
C         8.5542973507    8.0333180696    6.1954889647
H         9.1437434499    8.1084151084    7.1310185058
H         9.2566192106    7.7121303675    5.4090372412
H         8.1976481445    9.0433477571    5.9345398465
C         3.7471499830    7.4677658052    6.5056859903
C         3.4875340103    8.8145562745    6.1048064642
H         4.2490478533    9.3703857294    5.5584990585
C         2.2552036979    9.4246965554    6.3474211145
H         2.0994415962   10.4495375351    6.0007574132
C         1.2149025117    8.7461050884    7.0100395746
H         0.2549433320    9.2306693741    7.1946655419
C         1.4403570740    7.4273796858    7.4289963440
H         0.6529148120    6.8769436335    7.9486302067
C         2.6709312086    6.8024425737    7.1842543502
C         1.4422958126    4.1607213967    7.8879470173
C         0.4975651751    4.3176880106    6.8529648646
H         0.6787097088    5.0492239068    6.0638252197
C        -0.6766791352    3.5512754213    6.8525043526
H        -1.4082522277    3.6854845417    6.0530131329
C        -0.9109950510    2.6148826797    7.8739456104
H        -1.8248928935    2.0177100544    7.8699019046
C         0.0338125923    2.4497143417    8.8993302420
H        -0.1419735742    1.7243816296    9.6965229789
C         1.2094040996    3.2167754915    8.9074884665
H         1.9405185108    3.0900314817    9.7072706158
C         3.6783161934    5.2386601695    9.5464865332
C         5.0510599746    5.0560469472    9.7845548628
H         5.7023184347    4.7992112577    8.9470146205
C         5.5636633872    5.2232983965   11.0808687157
H         6.6315904879    5.0869179251   11.2634142682
C         4.7036954511    5.5648378352   12.1370027101
H         5.1014563637    5.6919948466   13.1459804631
C         3.3305559284    5.7471712994   11.8970124494
H         2.6618407043    6.0174870039   12.7170438028
C         2.8160796779    5.5889273817   10.6017082869
H         1.7507297344    5.7314322202   10.4119326703 

92
TS-d1c6b, Final energy is   -2077.36464141531     
C         5.9981838665   -2.3072555544   17.0516265710
H         4.9123791602   -2.2581142323   16.9119877969
N         6.5580914403   -3.5969568371   17.2079679823
P         8.4656255259   -5.7366329507   18.2211776557
Pd        8.6199739689   -4.1256091352   16.5304897285
C         6.6888620967   -1.1373032989   16.9898387383
N         8.4501098839   -3.6923954778   13.5387138110
P         5.7254824231   -4.9587606524   13.1315455447
Pd        6.7613566840   -3.6422142101   14.7984668710
C         8.1697673709   -1.0070818166   17.2528900823
H         8.5611201840   -1.8734138393   17.8105083586
H         8.3695812343   -0.0950665228   17.8447854337
H         8.7503564147   -0.9138005272   16.3161701409
C         5.9698713263    0.1382226144   16.6183824219
H         4.8887161528   -0.0251994117   16.4802897458
H         6.3696387919    0.5553901369   15.6740174384
H         6.1098095393    0.9173478551   17.3911177642
C         5.8882557777   -4.5583106923   17.9654487465
C         4.4970408367   -4.5042785873   18.2820082400
H         3.9030864505   -3.6459865657   17.9722496996
C         3.8627368246   -5.5398598083   18.9725175955
H         2.7930543611   -5.4557839684   19.1797998955
C         4.5736428158   -6.6766783925   19.4003945847
H         4.0727964861   -7.4830097394   19.9387684038
C         5.9478289190   -6.7412640274   19.1329763546
H         6.5270423758   -7.6109899128   19.4500500740
C         6.5999505804   -5.7015090278   18.4554024148
C         9.2383388271   -5.3545931495   19.8902530862
C         8.8590253293   -6.0168392713   21.0722826635
H         8.0744467183   -6.7744631995   21.0466303455
C         9.4834464846   -5.6891840868   22.2849883895
H         9.1867260433   -6.2000872584   23.2035328979
C        10.4832525214   -4.7016507344   22.3199741577
H        10.9647707863   -4.4481109901   23.2667623427
C        10.8578144457   -4.0369887824   21.1415344407
H        11.6291453038   -3.2643203723   21.1672931915
C        10.2355459327   -4.3639786095   19.9258288764
H        10.5065720478   -3.8526613647   18.9982996344
C         8.8230833700   -7.5413529152   17.8923118235
C         9.8480852341   -8.2367966792   18.5572717814
H        10.4173353201   -7.7444440676   19.3474480404
C        10.1255082526   -9.5701236976   18.2126405549
H        10.9175843694  -10.1091422066   18.7370983003
C         9.3846633793  -10.2078482903   17.2049505619
H         9.6008952611  -11.2449993909   16.9404923025
C         8.3638890396   -9.5076669317   16.5382344452
H         7.7800570444   -9.9900645343   15.7529773294
C         8.0840616815   -8.1767826333   16.8740113939
H         7.2905756991   -7.6388104237   16.3543087825
C        10.1857820342   -4.6853547966   15.1279651605
C         9.4757900944   -3.6197261594   14.4602700376
H         9.7915128410   -2.5935922495   14.6899680602
C        10.0290385799   -6.1422593852   14.7232134807
H        10.2869250739   -6.7947975046   15.5708789812
H        10.7018735146   -6.3853251484   13.8796870223
H         9.0041098148   -6.3770977928   14.4112521107
C        11.5560286248   -4.3466345253   15.7003040507
H        11.6202262808   -3.2871719115   15.9956788795
H        12.3494051059   -4.5465164649   14.9524884763
H        11.7644148925   -4.9709133838   16.5834931928
C         8.4445727460   -4.6351889829   12.5101659582
C         9.6345765414   -4.9147514469   11.7822153989
H        10.5681754011   -4.4658721793   12.1240952018
C         9.6005404854   -5.7044657148   10.6325343543
H        10.5291956731   -5.8924362517   10.0885094206
C         8.3872783099   -6.2455598368   10.1600637010
H         8.3653965621   -6.8531426729    9.2539013202
C         7.2087012399   -5.9938318783   10.8733903769
H         6.2555181446   -6.3993443355   10.5275740224
C         7.2314766786   -5.2226853679   12.0492110161
C         4.2937707898   -4.8643786532   11.9069322074
C         4.4294069261   -4.0520468586   10.7644980911
H         5.3753890498   -3.5406455146   10.5745441818
C         3.3592798289   -3.9198288044    9.8677904056
H         3.4733969660   -3.2970833819    8.9779361996
C         2.1465678481   -4.5869340775   10.1124362937
H         1.3136721333   -4.4821989391    9.4141056402
C         2.0086618859   -5.3883507010   11.2573525539
H         1.0692991576   -5.9110770851   11.4509173197
C         3.0795402727   -5.5306992943   12.1540699097
H         2.9754966138   -6.1631091279   13.0376138221
C         5.4313857434   -6.6067112007   14.0116655091
C         4.8244395426   -6.5627673548   15.2806524764
H         4.5846411682   -5.6003613151   15.7352719851
C         4.5605295614   -7.7520953453   15.9769501360
H         4.1041820498   -7.7028349736   16.9657496015
C         4.9222516734   -8.9873891548   15.4151323619
H         4.7338777524   -9.9123972653   15.9640073410
C         5.5476451270   -9.0309396651   14.1575081892
H         5.8388794439   -9.9899429310   13.7225960326
C         5.7994269208   -7.8429089170   13.4521565357
H         6.2921573233   -7.8755162789   12.4798585475
 
100
TS-2, Final energy is   -2157.10852901815     
C         6.8512903631   -2.2510209378   16.9618681805
H         6.2341345277   -1.8103544945   16.1717228253
N         6.7372333408   -3.6619425384   17.1396173127
P         8.1128846661   -6.1011563841   18.3337985752
Pd        8.4316449754   -5.0502367685   16.3570468499
C         7.7078939217   -1.4746155468   17.6647960667
N         7.7204636031   -4.2593411583   14.1408701758
P         5.4127757292   -6.1325985011   13.6466401947
Pd        5.8466065958   -4.7209493550   15.4053604557
C         8.6492975802   -2.0737654063   18.6855660369
H         8.1384158112   -2.2867620440   19.6416637884
H         9.4921796712   -1.3952846351   18.8940479403
H         9.0460935853   -3.0355955783   18.3149560052
C         7.7760556620    0.0136690071   17.4249000030
H         7.0812041921    0.3301756191   16.6301682505
H         8.7990967485    0.3163285355   17.1335472987
H         7.5300509868    0.5804629778   18.3422417329
C         6.2026094185   -4.0484530908   18.3920854326
C         5.1637043364   -3.3136943924   19.0228192781
H         4.8440165289   -2.3747557040   18.5710111546
C         4.5356455550   -3.7909090497   20.1763438699
H         3.7243578314   -3.2088304224   20.6196920236
C         4.9069447888   -5.0224324078   20.7479191288
H         4.3932195290   -5.4068590710   21.6304948146
C         5.9551736777   -5.7446414403   20.1659992184
H         6.2649593621   -6.7043044606   20.5857800936
C         6.6172095446   -5.2431816983   19.0327515948
C         9.6077990737   -6.6070674359   15.6360945038
H         9.3396708284   -7.5602110489   16.1133198570
H        10.6741662857   -6.3826950045   15.7989911479
H         9.3823901924   -6.6448444015   14.5591679840
C         9.5288098827   -5.9437767094   19.5492958323
C         9.3714652150   -6.1394721054   20.9329882243
H         8.3908932395   -6.3785049119   21.3459077376
C        10.4791789833   -6.0032676798   21.7837545914
H        10.3571371204   -6.1481780258   22.8590820573
C        11.7391972232   -5.6749013799   21.2551103731
H        12.5979307887   -5.5687624955   21.9211679931
C        11.8927388262   -5.4743505994   19.8737656899
H        12.8690994752   -5.2100542545   19.4624422351
C        10.7871631844   -5.6055506951   19.0195001672
H        10.8736691230   -5.4353690402   17.9440024570
C         7.6310577120   -7.8997624945   18.2730608306
C         8.3706405092   -8.9097399497   18.9077824664
H         9.2594482505   -8.6530526379   19.4866015772
C         7.9513773541  -10.2465841629   18.7917656517
H         8.5250255900  -11.0379873678   19.2791674907
C         6.7969806954  -10.5598465509   18.0579733305
H         6.4728985863  -11.5990115427   17.9688783980
C         6.0622444289   -9.5408399863   17.4255321156
H         5.1767905513   -9.7818501883   16.8391406021
C         6.4832951814   -8.2094437840   17.5193463882
H         5.9447240716   -7.4145517275   16.9977406642
C         9.9987039760   -3.1891546624   14.5822016749
C         8.6284692090   -3.2705329814   14.5876877841
H         8.1215798688   -2.4396141002   15.0787289692
C        10.9668172481   -4.1993052904   14.0228612740
H        11.6554062826   -4.5380684255   14.8180648643
H        11.5912232836   -3.7459736500   13.2292842401
H        10.4691870214   -5.0780145486   13.6041717177
C        10.6415069328   -1.9865141345   15.2417537396
H         9.8930783294   -1.3332855961   15.7160784573
H        11.2180094243   -1.3839798372   14.5137731241
H        11.3574839341   -2.3084037763   16.0215402180
C         7.7833613840   -4.8088491841   12.8786508566
C         8.7106456931   -4.4040945760   11.8662640796
H         9.3997756405   -3.5926258450   12.0896150191
C         8.7358386624   -5.0096273339   10.6106554659
H         9.4697196812   -4.6662874209    9.8768522055
C         7.8386319725   -6.0427498903   10.2728866252
H         7.8779571270   -6.5261747297    9.2956208462
C         6.8679968255   -6.4079380340   11.2131367054
H         6.1242749018   -7.1681688775   10.9637116407
C         6.8222287696   -5.7936983628   12.4737464390
C         4.0972662182   -5.1484836104   16.4308103743
H         4.3441551248   -5.7960818402   17.2866611335
H         3.3337083835   -5.6277619236   15.7989863143
H         3.7266580386   -4.1784025296   16.8036983032
C         3.8154420944   -5.8162890699   12.7185261219
C         3.1608653837   -4.5970041937   12.9680482205
H         3.5760970851   -3.9209796168   13.7196267149
C         1.9902051072   -4.2750953036   12.2646345889
H         1.4833143322   -3.3278362807   12.4599093740
C         1.4686769201   -5.1735957457   11.3193805403
H         0.5550681840   -4.9252108992   10.7751977858
C         2.1181567436   -6.3957567318   11.0774603427
H         1.7116069778   -7.0972853005   10.3456919883
C         3.2935703564   -6.7178517275   11.7726608638
H         3.7945843262   -7.6697627977   11.5912793890
C         5.4543967073   -7.9877643723   13.9282367722
C         4.2724645967   -8.7121767382   14.1683259541
H         3.3135749458   -8.1931364807   14.1980100975
C         4.3276627021  -10.1060821778   14.3286899566
H         3.4058038989  -10.6681831538   14.4932341720
C         5.5624435980  -10.7737281192   14.2724058135
H         5.6032575322  -11.8577768096   14.3964989324
C         6.7446597216  -10.0434254310   14.0689570712
H         7.7086607968  -10.5548139861   14.0411631580
C         6.6927686991   -8.6537477641   13.8912172487
H         7.6034754527   -8.0829370131   13.7082351545

100
TS-d1d1, Final energy is   -2157.05785273518     
C         6.9128828265   -2.6588103076   16.6354735367
H         6.8839564721   -2.4600465602   15.5606225379
N         6.3914946668   -3.8888838183   16.9488068248
P         8.2309581405   -5.9561412984   18.6088796529
Pd        9.0522654221   -5.4183789592   16.4589600142
C         7.5129451416   -1.7094434464   17.4309454265
N         7.8229258199   -4.2681043681   13.9780166617
P         5.5369989599   -6.0276680080   13.2641106565
Pd        6.3588591068   -5.3300817723   15.3499621650
C         7.7514143353   -1.8194176369   18.9187309991
H         6.9237780812   -1.3748270733   19.5059645756
H         8.6709396955   -1.2731628187   19.1926288533
H         7.8649089663   -2.8565390667   19.2534548858
C         7.9441529201   -0.4083967615   16.7947882222
H         7.7711370172   -0.4045677149   15.7063453698
H         9.0189364710   -0.2159768468   16.9776596180
H         7.4007714638    0.4552636291   17.2271830727
C         5.9759352218   -4.1953159077   18.2467521107
C         4.8371169101   -3.5293282481   18.7683255376
H         4.4070552024   -2.7251770530   18.1693130242
C         4.2566331306   -3.9129494801   19.9789583126
H         3.3673841318   -3.3905932660   20.3396635376
C         4.7890246960   -4.9895471242   20.7136191820
H         4.3192208196   -5.3183057603   21.6422971247
C         5.9395151664   -5.6305499042   20.2393555660
H         6.3790486976   -6.4512802667   20.8107926806
C         6.5574648033   -5.2279731527   19.0375152615
C         7.7688780158   -7.2746918586   15.3260329980
H         6.8625572390   -7.8765599847   15.4253765971
H         8.5434143711   -7.6738642676   15.9917887496
H         8.1037794484   -7.1862047060   14.2938969200
C         9.3933765950   -5.2736881088   19.9332971343
C         8.9637070122   -4.5907539832   21.0845380762
H         7.8997561019   -4.4528303065   21.2744421960
C         9.9082532138   -4.0683120258   21.9839447160
H         9.5666621068   -3.5261209381   22.8683752188
C        11.2810458114   -4.2397393384   21.7497404787
H        12.0115886485   -3.8328591031   22.4520023286
C        11.7132069937   -4.9256213249   20.6017367828
H        12.7799691125   -5.0556257493   20.4074374402
C        10.7728998390   -5.4285528821   19.6908951165
H        11.1007851343   -5.9280088235   18.7753335217
C         8.0428895465   -7.7777854963   19.0464883915
C         8.9319448453   -8.4311844303   19.9184946270
H         9.7179812451   -7.8640898424   20.4191233261
C         8.8042915512   -9.8115168015   20.1440786110
H         9.4956336802  -10.3124033999   20.8254618408
C         7.7911931647  -10.5431183108   19.5043987497
H         7.6951964223  -11.6164636570   19.6805479001
C         6.8996888524   -9.8878454409   18.6380543555
H         6.1064286765  -10.4479303592   18.1380062815
C         7.0228736164   -8.5109784221   18.4088967868
H         6.3295823741   -8.0056960986   17.7389119185
C        10.2484365440   -4.6862639208   14.5392914454
C         9.0287678927   -3.9983713813   14.6263810160
H         9.0217214771   -3.0905710506   15.2442721117
C        10.5053790011   -5.8267357943   13.5826354282
H        11.1573192602   -6.5821601321   14.0525600555
H        11.0144282953   -5.4594438999   12.6704909531
H         9.5773490971   -6.3075278201   13.2564664817
C        11.4955718790   -4.0291226345   15.1114246153
H        11.2347706155   -3.2413464620   15.8360566734
H        12.0981086223   -3.5692404669   14.3024829745
H        12.1407994973   -4.7684381482   15.6145725999
C         7.7886498635   -4.5207267168   12.6310538942
C         8.7564924102   -4.0113542798   11.7043610363
H         9.6002992741   -3.4449503631   12.1002199375
C         8.6215094993   -4.2074541610   10.3326208570
H         9.3806278458   -3.7929917641    9.6640148376
C         7.5248975939   -4.9141237843    9.7890312947
H         7.4268136198   -5.0545152540    8.7117283667
C         6.5677097625   -5.4328033554   10.6671482412
H         5.7129109939   -5.9969987889   10.2857049486
C         6.7078333036   -5.2606896275   12.0545728949
C         4.8117168238   -6.3675787824   16.3012204299
H         4.9833586295   -6.3585894211   17.3828909338
H         4.7641728466   -7.4009026956   15.9235962681
H         3.8807501919   -5.8308643390   16.0583652497
C         3.7947979518   -5.4131754015   12.9485733063
C         3.3676873508   -4.2914737185   13.6829429371
H         4.0382724151   -3.8558713978   14.4285080413
C         2.0889186726   -3.7592388217   13.4628799524
H         1.7575438398   -2.8906661401   14.0355662414
C         1.2350557447   -4.3497725026   12.5160243933
H         0.2375711527   -3.9382358814   12.3487671633
C         1.6601502427   -5.4741887210   11.7894965449
H         0.9950506818   -5.9373859202   11.0574623602
C         2.9416871933   -6.0069331743   12.0009923030
H         3.2706442444   -6.8865424561   11.4451195084
C         5.4872313229   -7.8579424435   12.9156975378
C         4.4334423247   -8.6377248327   13.4324027136
H         3.5990146482   -8.1535326891   13.9414325453
C         4.4529730292  -10.0314514397   13.2756283910
H         3.6305129012  -10.6314492907   13.6705363627
C         5.5253216747  -10.6523528341   12.6126339119
H         5.5394287783  -11.7375253872   12.4935298399
C         6.5768890635   -9.8748457342   12.1014918924
H         7.4110722239  -10.3523213559   11.5834157547
C         6.5601945306   -8.4796496342   12.2503160238
H         7.3657912686   -7.8692195287   11.8400892570

100
TS-d1d2, Final energy is   -2157.04897131543     
C         7.0705746876   -2.7028230088   16.7983728362
H         6.9838063976   -2.4944689818   15.7276974970
N         6.9513319673   -4.0580498051   17.1077005906
P         8.4032595588   -6.4488540061   18.4890307427
Pd        9.1900316273   -6.1016995921   16.2937541563
C         7.4437903205   -1.6714879881   17.6126743502
N         7.8172928084   -4.3581482418   14.1745672665
P         5.5179540541   -5.9313141912   13.1645783734
Pd        6.2028290942   -5.1801884409   15.3153546543
C         7.7722913234   -1.8191145931   19.0811403383
H         6.9044878796   -1.5991053415   19.7336765245
H         8.5770423494   -1.1166425361   19.3622140057
H         8.1071606515   -2.8370035337   19.3277032579
C         7.6074524717   -0.2869387287   17.0260399469
H         7.3953148803   -0.2743346376   15.9439986865
H         8.6349107910    0.0959466925   17.1810730143
H         6.9298059374    0.4425309190   17.5120688425
C         6.3501131148   -4.4416758391   18.3015325483
C         5.2625138794   -3.7160606571   18.8719295176
H         4.9693562346   -2.7881034573   18.3796245502
C         4.5802970796   -4.1771758560   19.9989020671
H         3.7421347372   -3.5994006236   20.3968713977
C         4.9530479951   -5.3903244946   20.6068416306
H         4.4175807736   -5.7659281354   21.4808676037
C         6.0473881935   -6.1024302506   20.0916708204
H         6.3707323698   -7.0208153014   20.5845933442
C         6.7582828641   -5.6370456657   18.9722275693
C         5.3332256126   -6.8920998203   16.4054732625
H         4.7780845732   -7.5903440934   15.7764657277
H         5.0400595497   -6.9270648609   17.4558804102
H         6.4183590453   -7.1148894309   16.3495907050
C         9.5868107885   -5.5008416974   19.6300668770
C         9.1884872922   -5.0163858291   20.8890564313
H         8.1723327238   -5.1953711486   21.2421157832
C        10.0895668051   -4.2841833059   21.6789402509
H         9.7699696167   -3.9022266934   22.6510182387
C        11.3922175470   -4.0365386591   21.2162256898
H        12.0897768770   -3.4602674064   21.8279891949
C        11.7935927413   -4.5250970219   19.9620178365
H        12.8036101372   -4.3299702343   19.5947612706
C        10.8930353638   -5.2540292999   19.1696568802
H        11.1841645948   -5.6174295002   18.1802163814
C         8.2529343297   -8.1478729625   19.3074543966
C         8.9503672753   -8.4971108880   20.4769888804
H         9.5977202422   -7.7637805300   20.9597350314
C         8.8099683189   -9.7844692517   21.0237092004
H         9.3594256903  -10.0488295152   21.9301263351
C         7.9640799863  -10.7233516856   20.4141368674
H         7.8524395368  -11.7214107975   20.8431323075
C         7.2642557626  -10.3756378982   19.2453684658
H         6.6065214485  -11.1018492196   18.7624096907
C         7.4134247256   -9.0974567119   18.6911352391
H         6.8745654244   -8.8335894871   17.7784077494
C        10.1673909006   -5.1867857652   14.4774380952
C         9.0664110211   -4.3755059187   14.8221166240
H         9.2127780522   -3.5693532123   15.5507721355
C        10.1056045584   -6.2318698578   13.3815164451
H        10.8159048058   -7.0454643166   13.6038573941
H        10.3660851511   -5.8067003614   12.3923788160
H         9.0962359883   -6.6595281008   13.3130034882
C        11.5600931401   -4.7348619363   14.8846608074
H        11.5160437675   -4.0230964753   15.7237818453
H        12.0697616183   -4.2381473446   14.0340883045
H        12.1840778972   -5.5934394033   15.1840545427
C         7.7701717151   -4.3756729745   12.7933565972
C         8.7571471174   -3.7313049011   11.9837889591
H         9.6176087238   -3.2786415687   12.4771347650
C         8.6067719949   -3.6442195398   10.6012727418
H         9.3716454834   -3.1219851284   10.0210981948
C         7.4869234489   -4.1977377829    9.9402697133
H         7.3793437743   -4.1135441003    8.8580336231
C         6.5222263211   -4.8621161948   10.7038756401
H         5.6508201102   -5.3205222569   10.2296747643
C         6.6750116765   -4.9646368043   12.0967641434
C         4.1261902218   -5.2672914322   16.1642712493
H         3.9810260423   -5.1076745936   17.2330329131
H         3.3410866714   -5.8707754879   15.7009921907
H         4.1555476906   -4.2855406906   15.6579770671
C         3.7735180377   -5.4876006886   12.6548842366
C         3.3546015607   -4.1748723790   12.9518221699
H         4.0474472531   -3.4882085398   13.4434848959
C         2.0599728260   -3.7603317335   12.6152360830
H         1.7395908180   -2.7428152499   12.8474273313
C         1.1754745352   -4.6543004837   11.9861710926
H         0.1642153818   -4.3322236551   11.7304391003
C         1.5945575597   -5.9595847546   11.6856300075
H         0.9134318966   -6.6538870242   11.1892218716
C         2.8953349992   -6.3782747611   12.0127044122
H         3.2232057748   -7.3881289994   11.7646641304
C         5.7767241086   -7.7446941671   12.8044670659
C         4.8859661917   -8.7080634120   13.3210696928
H         3.9817726192   -8.3916111150   13.8441862664
C         5.1543630882  -10.0736836210   13.1505562947
H         4.4571507480  -10.8153315172   13.5456817014
C         6.3187763762  -10.4849037008   12.4802678298
H         6.5305361418  -11.5484898210   12.3560388924
C         7.2099753473   -9.5252435152   11.9728318645
H         8.1161264776   -9.8393824918   11.4512478203
C         6.9420313527   -8.1574590014   12.1308299139
H         7.6291999628   -7.4088739756   11.7354220298

96
d1a-CH3 radical, Final energy is   -2117.22102345379
N         2.3496794355   -0.2484425120   -2.6172465151
P        -0.5081091930    0.2935390545   -1.7484823577
Pd        1.2218579035   -1.0345001370   -0.9565623715
C         4.5495503295   -1.0902554931   -2.0014473649
C         3.7059973781   -0.1019526278   -2.4390055602
H         4.1376188352    0.8912189164   -2.6397874361
C         4.1109246245   -2.5058066744   -1.7325743000
H         4.1233714688   -2.7400522162   -0.6507309108
H         4.8045211414   -3.2214171302   -2.2124628768
H         3.0939270775   -2.6944058383   -2.1090508555
C         6.0123888490   -0.7974739419   -1.7917895349
H         6.2528889968    0.2587882088   -1.9938901588
H         6.6403274175   -1.4290831200   -2.4494362549
H         6.3303339424   -1.0297580785   -0.7563273599
C         1.6921579361    0.6053538774   -3.4873877620
C         2.3378447845    1.1903069849   -4.6189155917
H         3.3948814600    0.9794368233   -4.7849763597
C         1.6260374426    1.9612530009   -5.5406538062
H         2.1541580037    2.3775210132   -6.4022874220
C         0.2443019123    2.1878137810   -5.3900334107
H        -0.3081878675    2.7813293112   -6.1203649469
C        -0.4101809633    1.6368915644   -4.2789334566
H        -1.4777491971    1.8120322021   -4.1263344574
C         0.2972616711    0.8791502467   -3.3356810576
C        -0.8320697877    1.8655434374   -0.7831873734
C        -1.6554875201    1.7865621011    0.3533300803
H        -2.1448938648    0.8442037906    0.5818279338
C        -1.8013533455    2.8955206570    1.1980813092
H        -2.4089235803    2.8054581275    2.0991841289
C        -1.1321648617    4.0950754621    0.8969575262
H        -1.2349037980    4.9591981783    1.5567472903
C        -0.3301381062    4.1803882185   -0.2537123584
H         0.1796699062    5.1154735610   -0.4972350622
C        -0.1733691525    3.0674165533   -1.0953028180
H         0.4605829601    3.1258465000   -1.9805113309
C        -2.1989450787   -0.3463175232   -2.2290232769
C        -3.3270258164    0.4889673171   -2.3083152986
H        -3.2447135688    1.5411488856   -2.0317969847
C        -4.5562221639   -0.0400176220   -2.7331849260
H        -5.4328981200    0.6084496673   -2.7939744794
C        -4.6572793167   -1.3956770783   -3.0838576481
H        -5.6138070292   -1.8029284119   -3.4173570205
C        -3.5315747306   -2.2322576713   -2.9885502281
H        -3.6115151319   -3.2910038572   -3.2432278350
C        -2.3066542477   -1.7113799570   -2.5500921140
H        -1.4244574755   -2.3499343998   -2.4606958038
N        -1.9975783486   -1.1766006836    1.9327525048
P         0.9466379785   -0.9661448545    2.4269314612
Pd       -0.3735257376   -2.2399347413    0.9899568322
C        -3.8551120453   -2.3539038407    0.8360399565
C        -3.2864958214   -1.2629475180    1.4206208567
H        -3.8958565679   -0.3478185184    1.4601041113
C        -3.1769816016   -3.6963379569    0.6976226050
H        -2.7525923507   -3.8360000820   -0.3134360984
H        -3.8993426311   -4.5182861441    0.8553938388
H        -2.3616375754   -3.8207770226    1.4361026082
C        -5.2611972048   -2.2729942605    0.2954709910
H        -5.6762941444   -1.2568828599    0.3894454520
H        -5.9280494159   -2.9750774132    0.8335241647
H        -5.2991151762   -2.5539735484   -0.7711961407
C        -1.7287924899   -0.2767061336    2.9398252271
C        -2.7314065807    0.4235456191    3.6853794124
H        -3.7819916598    0.2082300531    3.4942381535
C        -2.3908591475    1.3408482904    4.6819347212
H        -3.1928921922    1.8496001893    5.2233111749
C        -1.0482697988    1.6022772857    5.0182140985
H        -0.7929567338    2.3186166244    5.8001863761
C        -0.0445685467    0.8970127666    4.3396734334
H         1.0065852280    1.0593985086    4.5895437788
C        -0.3743955164   -0.0100644202    3.3247054172
C         1.1036057166   -3.5710259385    0.3539043560
H         0.9649138462   -3.8178564878   -0.7139104312
H         0.9123219512   -4.4721443994    0.9681006680
H         2.1423221074   -3.2517581923    0.5279084384
C         2.1290458297    0.2732983182    1.6779677383
C         3.4408116665   -0.1321494786    1.3555152142
H         3.7596036443   -1.1571750833    1.5503134612
C         4.3368266982    0.7892390138    0.8006252109
H         5.3519347751    0.4752365887    0.5598347507
C         3.9265499387    2.1091791320    0.5508569146
H         4.6256570172    2.8237753398    0.1117210577
C         2.6163835504    2.5048816655    0.8604882611
H         2.2820125212    3.5233100565    0.6615337679
C         1.7159010897    1.5955863471    1.4330511826
H         0.7054435080    1.9086332916    1.6869395860
C         1.9722315051   -1.8982695189    3.6887847389
C         3.0266621196   -1.2784972684    4.3853322388
H         3.2884326765   -0.2417757657    4.1697518880
C         3.7507404648   -2.0071068726    5.3412034349
H         4.5688130049   -1.5271124511    5.8823494413
C         3.4285970809   -3.3504272297    5.5968293576
H         3.9997676041   -3.9164822389    6.3354900842
C         2.3775080544   -3.9673683396    4.8987291568
H         2.1303040738   -5.0133595745    5.0903378517
C         1.6491335029   -3.2435938074    3.9426230055
H         0.8385045733   -3.7143395969    3.3826321070

96
d1a4-CH3 radical, Final energy is   -2117.23810578229
N         1.5314995958   -0.8319958974   -2.8094268207
P        -0.9869018395    0.0664184408   -1.5077475332
Pd        1.6008388362   -2.0972942753   -0.8403493024
C         2.7064015222   -2.9222050736   -2.5854577515
C         2.6975149811   -1.4852471424   -2.6384066474
H         3.6285861173   -0.9324281430   -2.4295882553
C         1.6954470311   -3.7400986961   -3.3694273299
H         1.4298284418   -4.6532856595   -2.8128641504
H         2.1379826687   -4.0537742451   -4.3363090445
H         0.7839526956   -3.1613979524   -3.5668177790
C         4.0113748825   -3.6221574911   -2.2738361698
H         4.7206240702   -2.9502481847   -1.7652052252
H         4.4840772452   -4.0005837254   -3.2013792486
H         3.8331250031   -4.4898039943   -1.6179945463
C         1.4771219800    0.5501831221   -2.8470821899
C         2.4799482962    1.3592646478   -3.4381195823
H         3.3521939304    0.8726694871   -3.8786291272
C         2.3430062989    2.7525955872   -3.4877688853
H         3.1297093846    3.3545004766   -3.9488984619
C         1.2006953541    3.3716982672   -2.9576437926
H         1.0867733017    4.4563095136   -2.9975010882
C         0.1866131998    2.5810618995   -2.3854977273
H        -0.7021800811    3.0616774412   -1.9774493938
C         0.3140017282    1.1881463488   -2.3223598721
C         1.9460181599   -3.6951088916    0.4200866507
H         1.2762813881   -3.6498657788    1.2933634009
H         2.9954088926   -3.6817315043    0.7566341008
H         1.7549435018   -4.6155184274   -0.1600733902
C        -2.2863923653    1.3161268753   -0.9602116718
C        -1.9388239429    2.1369139326    0.1316962220
H        -0.9477586310    2.0477083889    0.5799375018
C        -2.8739667273    3.0303866907    0.6682390668
H        -2.5968964445    3.6497940347    1.5225800299
C        -4.1706098045    3.0980862495    0.1275665862
H        -4.9053864378    3.7859058066    0.5514782107
C        -4.5191920900    2.2769348039   -0.9562680627
H        -5.5254160255    2.3242892825   -1.3786819711
C        -3.5776227128    1.3891045177   -1.5036977242
H        -3.8492388379    0.7463833949   -2.3416189210
C        -1.7354407595   -0.8459163864   -2.9694381643
C        -1.8945813533   -2.2371033548   -2.8588287785
H        -1.5582048423   -2.7362702318   -1.9472433428
C        -2.4407529124   -2.9681596640   -3.9257701373
H        -2.5555520203   -4.0507375754   -3.8403804350
C        -2.8258230874   -2.3064621197   -5.1034475729
H        -3.2491675114   -2.8734867357   -5.9351480514
C        -2.6556313945   -0.9161620406   -5.2177605460
H        -2.9438253796   -0.4036214809   -6.1382257439
C        -2.1064870423   -0.1845439874   -4.1531855171
H        -1.9538121431    0.8926946047   -4.2426617054
N        -2.0126128793   -0.4391076814    2.0875694856
P         1.0096858912   -0.6882740379    2.3234968277
Pd       -0.4574931936   -1.1361589120    0.5103582198
C        -3.9084961976   -1.3693227915    0.9305484094
C        -3.2736926827   -0.3331339338    1.5911511394
H        -3.8064347594    0.6247840376    1.6531742227
C        -3.3038623320   -2.7355560673    0.7614154960
H        -3.0084021395   -2.8912700369   -0.2914303103
H        -4.0454677718   -3.5186552533    1.0034533280
H        -2.4144710013   -2.8710073997    1.3939081259
C        -5.2532467790   -1.1426940224    0.2964587475
H        -5.6343483080   -0.1290908440    0.4910107562
H        -5.9918757167   -1.8822819122    0.6577379362
H        -5.1877002590   -1.2763180409   -0.8003326679
C        -1.5183351353    0.5053445752    2.9746973090
C        -2.3406882537    1.4140416779    3.7050318236
H        -3.4213845518    1.3801376185    3.5720856114
C        -1.7884927660    2.3263335786    4.6078854716
H        -2.4490098684    3.0089502524    5.1479375194
C        -0.4006160949    2.3693782251    4.8283194544
H         0.0309484015    3.0898444515    5.5252553039
C         0.4257198295    1.4628334394    4.1433796551
H         1.5054538427    1.4840223020    4.3015124169
C        -0.1114287410    0.5410322837    3.2387008480
C         2.4667196038    0.3912679303    1.8042289883
C         2.4203743138    0.9605040913    0.5200649703
H         1.5849930207    0.7205784079   -0.1377916532
C         3.4445863766    1.8150888209    0.0871390732
H         3.3919111119    2.2465587181   -0.9132890700
C         4.5292544887    2.0927837603    0.9369309458
H         5.3333197011    2.7518773763    0.6017431019
C         4.5824739744    1.5172918775    2.2169816410
H         5.4263829870    1.7270266586    2.8783270792
C         3.5502531968    0.6710750903    2.6559560193
H         3.5971806092    0.2189633028    3.6478946830
C         1.7182478402   -1.7400075300    3.7112930381
C         2.9193589224   -2.4418054888    3.4903746161
H         3.4579454843   -2.3061226504    2.5524162213
C         3.4224715768   -3.3021091442    4.4761009699
H         4.3564703399   -3.8396770688    4.2988379674
C         2.7265641279   -3.4731901928    5.6847326150
H         3.1177056241   -4.1452865419    6.4514386163
C         1.5260518074   -2.7782988761    5.9037299326
H         0.9835414514   -2.9043285694    6.8433209279
C         1.0216274861   -1.9104758719    4.9221011936
H         0.0975133006   -1.3571907632    5.0979628839

96
8b4-CH3 radical, Final energy is   -2117.22618315891
P        11.5100521721    4.8436326300    4.9647558557
P        12.5181517217    8.2337899581    4.3480635907
N        12.3008860391    5.3371055042    7.7480327830
N        13.2238768837    8.4096628423    7.1825262484
C        11.6779727618    3.5082945975    6.2358792421
C        11.9467722145    4.0122217432    7.5422750869
C        11.8899734159    3.0660450378    8.6103067411
H        12.0619508332    3.4239526853    9.6255084823
C        11.6407040555    1.7181141346    8.3612955402
H        11.6276269366    1.0196272006    9.2016683983
C        11.4140462745    1.2367465996    7.0519912191
H        11.2217017552    0.1780265594    6.8728200448
C        11.4212157281    2.1484000607    5.9914558456
H        11.2147036501    1.8157799708    4.9712547663
C        11.8279395365    5.9975683629    8.8853082036
H        12.5469674594    6.6719169522    9.3500266492
C        10.5676275059    5.9490710257    9.4235259528
C         9.4340745034    5.1392551695    8.8552168623
H         8.4840838848    5.6859103551    8.9768319838
H         9.3310677160    4.1683473818    9.3759816967
H         9.5794673971    4.9205057530    7.7901581740
C        10.2774157753    6.7100361787   10.6949956784
H        11.1280103241    7.3454664592   10.9880344765
H        10.0541399326    6.0204244721   11.5320974284
H         9.3904658552    7.3530624319   10.5617399581
C         9.6850051519    5.1432204824    4.6550137190
C         8.9627859128    4.4092570264    3.6968192373
H         9.4720352676    3.6792395110    3.0655570403
C         7.5854268705    4.6290944334    3.5487628320
H         7.0259871645    4.0644727711    2.7998898608
C         6.9278643377    5.5660268168    4.3642862611
H         5.8547212626    5.7311937790    4.2472414884
C         7.6514695398    6.2894224618    5.3247320915
H         7.1582442139    7.0259967773    5.9611193364
C         9.0306675652    6.0837123528    5.4670694252
H         9.5986499301    6.6678243484    6.1960550545
C        12.2205032990    4.2427664478    3.3510892120
C        11.8213864095    4.8510451560    2.1452533627
H        11.0240400730    5.5941254055    2.1448280665
C        12.4694552862    4.5163988643    0.9480436279
H        12.1608559131    4.9957947973    0.0168073005
C        13.5146244934    3.5782256495    0.9490410140
H        14.0196388045    3.3213974071    0.0157503197
C        13.9110629406    2.9718487515    2.1530022078
H        14.7193762499    2.2377336256    2.1573087385
C        13.2682082457    3.3030899399    3.3559060261
H        13.5749418302    2.8422792083    4.2964374230
C        12.6479066656    9.8252157725    5.2861160019
C        13.1351642117    9.6803989482    6.6213835982
C        13.4926899964   10.8846814774    7.3000231854
H        13.9400276478   10.8267516395    8.2911378669
C        13.2505948069   12.1303675410    6.7152361161
H        13.5089392876   13.0317917436    7.2762675672
C        12.6798346870   12.2487693985    5.4323864122
H        12.4827349509   13.2295109109    4.9974216219
C        12.3950535185   11.0790897170    4.7134249908
H        11.9745124010   11.1318771851    3.7065356612
C        13.9776269115    8.2491565117    8.3608274988
H        13.6568021263    8.8514409292    9.2227114983
C        14.9815984721    7.3570456297    8.5234584532
C        15.5001635115    6.4719115667    7.4144204167
H        14.9987792819    5.4891554993    7.4472331318
H        16.5863189789    6.3078628555    7.5272082457
H        15.3092003359    6.9099345424    6.4228434210
C        15.5861252522    7.1408155818    9.8898580643
H        15.1713368402    7.8372940180   10.6366187747
H        16.6841016221    7.2646521155    9.8653003142
H        15.3925917528    6.1089394698   10.2407584107
C        11.0332966672    8.4085712117    3.2342181000
C        11.1204503185    8.1852832345    1.8492937564
H        12.0867018747    7.9559012230    1.3981044952
C         9.9589716282    8.2485656224    1.0627975603
H        10.0235787547    8.0744816902   -0.0134360026
C         8.7206251351    8.5394302088    1.6585464006
H         7.8174899667    8.5820740904    1.0464481489
C         8.6429527745    8.7756405242    3.0415971793
H         7.6811615334    8.9930909897    3.5084995865
C         9.7967148883    8.7112665845    3.8342026621
H         9.7431027237    8.8730988796    4.9147685356
C        14.0020488907    8.1180868757    3.2106092766
C        14.5409144405    9.2576797887    2.5872207959
H        14.1169553282   10.2413817153    2.7945238515
C        15.6346158888    9.1213132730    1.7189613118
H        16.0581930759   10.0057811016    1.2386309095
C        16.1868303028    7.8518810761    1.4733806007
H        17.0383043499    7.7504675978    0.7971205186
C        15.6518558588    6.7173657542    2.1044597261
H        16.0777769906    5.7289712841    1.9227991569
C        14.5619907506    6.8497922357    2.9784593667
H        14.1435365716    5.9772140908    3.4778097150
Pd       12.4890623644    6.6431871132    6.0599916404
Pd       10.8252603530    8.5189807884    7.6034777827
C         8.8026880956    8.7542448498    7.9138830169
H         8.6645217256    9.4015544592    8.8008826262
H         8.3230121360    9.2347387805    7.0400450757
H         8.3244382590    7.7751618244    8.0967684020

96
8a4-CH3 radical, Final energy is   -2117.22940727620
P        10.5054732544    5.1085568622    5.0883883225
P        12.4332742829    8.1178324689    4.1897630805
N        11.8055714337    4.9702829100    7.9759991887
N        11.8478630985    8.9320558009    6.9891153581
C        10.7900357732    3.6118377790    6.1854636319
C        11.6180520710    3.7485470474    7.3370801591
C        12.1437370594    2.5586007226    7.9153227736
H        12.8073385747    2.6616008119    8.7745840074
C        11.7592184879    1.2996861345    7.4513183047
H        12.1474232015    0.4054396392    7.9443472081
C        10.8584128760    1.1777336773    6.3753273962
H        10.5375456969    0.1953477276    6.0261439177
C        10.4041414126    2.3381558245    5.7357154775
H         9.7664488952    2.2583690838    4.8541392163
C        13.0400335105    5.3349252782    8.4596046090
H        13.0133477156    5.8956246329    9.3982795939
C        14.2419255537    5.2020756246    7.8055519497
C        14.3285899259    4.7392988680    6.3716604855
H        14.4056549975    3.6401569043    6.2835448512
H        15.2072595001    5.1792747235    5.8746029620
H        13.4299587408    5.0581164445    5.8204341782
C        15.5220978169    5.6250159230    8.4736254986
H        15.3488730601    6.0108928813    9.4903520635
H        16.0313453364    6.4086267567    7.8839734857
H        16.2284963931    4.7756225255    8.5431113134
C         8.6873225591    5.1838313548    4.6177029889
C         8.1039179415    4.2891986678    3.7023834470
H         8.7146797213    3.5282994002    3.2154863748
C         6.7393758356    4.4007952048    3.3946044189
H         6.2863006785    3.7068885064    2.6836191068
C         5.9612563104    5.4048129402    3.9954204644
H         4.8999232892    5.4889167679    3.7531516945
C         6.5486904503    6.3015125175    4.9035075926
H         5.9498291457    7.0862374112    5.3708897588
C         7.9128610079    6.1928488316    5.2139956017
H         8.3890555647    6.8674198385    5.9245428276
C        11.3185738788    4.5011989933    3.4878730687
C        10.8931933468    4.9901697940    2.2378598863
H        10.0602711796    5.6875063003    2.1737330413
C        11.5414861664    4.5825529436    1.0614327767
H        11.2051815700    4.9805938796    0.1026029250
C        12.6143068852    3.6779943835    1.1218102275
H        13.1162554187    3.3592795469    0.2059347860
C        13.0388756895    3.1878947771    2.3670811742
H        13.8722710673    2.4851591625    2.4267036157
C        12.3984831247    3.6001112780    3.5448214896
H        12.7324821433    3.2144969338    4.5066906377
C        12.6920079375    9.8253999314    4.8698889868
C        12.4438680109    9.9532087494    6.2693364899
C        12.7753213817   11.2153631955    6.8536994387
H        12.6129599353   11.3455131067    7.9237865903
C        13.2685593585   12.2621704275    6.0762786814
H        13.4936323656   13.2158054056    6.5604736270
C        13.4715746324   12.1209229207    4.6862272796
H        13.8549262807   12.9494171346    4.0888129326
C        13.1796330037   10.8872634456    4.0925970341
H        13.3446653088   10.7344385078    3.0230445840
C        12.1060036999    8.7973129138    8.3563917543
H        11.2192754950    8.5746475808    8.9571128674
C        13.3253566367    8.8246538755    8.9680783667
C        14.6256144043    9.0000886213    8.2248316654
H        15.4407818395    8.4700246993    8.7437408662
H        14.9132476952   10.0659420091    8.1501122878
H        14.5531295491    8.6123597507    7.1982868816
C        13.4142412943    8.6759385878   10.4667691946
H        12.4233443136    8.5119826893   10.9197536977
H        13.8641422404    9.5701909623   10.9393856124
H        14.0661208510    7.8226020085   10.7375098113
C        11.4569402805    8.2381990145    2.6013527343
C        12.0506435965    8.2732364021    1.3289408563
H        13.1371675677    8.2521461585    1.2340065669
C        11.2368440208    8.2969670941    0.1844776345
H        11.6964380786    8.3124945090   -0.8059246393
C         9.8379164613    8.2992246595    0.3123865911
H         9.2089055166    8.3119099801   -0.5800125947
C         9.2464763599    8.2813316583    1.5883031280
H         8.1598863952    8.2722847285    1.6937856812
C        10.0550030027    8.2486991025    2.7323686050
H         9.6116687836    8.1852719901    3.7282396686
C        14.1252718243    7.4686074668    3.7421539624
C        15.2661118200    8.0048114781    4.3694615509
H        15.1654319064    8.8777135636    5.0156070478
C        16.5221688163    7.4188203397    4.1519147322
H        17.4054469587    7.8387271496    4.6379222081
C        16.6448312217    6.3001706704    3.3093478905
H        17.6230193017    5.8433053220    3.1451814646
C        15.5061770019    5.7748661843    2.6768151903
H        15.5879646417    4.9062382440    2.0205905590
C        14.2474146218    6.3536466305    2.8924592659
H        13.3680463703    5.9397418417    2.4043959633
Pd       11.2983983896    7.1357966681    6.0164868797
Pd       10.1119604279    6.2470398141    8.1976822667
C         8.7288042351    7.7757076909    8.1697212092
H         8.7606461691    8.2102936672    9.1898176388
H         9.0028960000    8.5591044911    7.4443299377
H         7.7104023530    7.4020004722    7.9587724136

96
d1c3-CH3 radical, Final energy is   -2117.24010631303
Pd        5.6254092253    4.9079551728    3.8756077521
P         6.3951021282    4.4217741066    1.7399255825
N         6.7087449045    3.0588181818    4.3066164180
C         6.6857905699    2.8179454729    5.6552761678
H         7.6422058115    2.7136422437    6.1919447330
C         5.4809765389    2.5894207750    6.3823749267
C         4.2123657201    2.1878240589    5.6425403357
H         4.1539425305    2.6702473710    4.6575151414
H         3.3154091137    2.4615195393    6.2185087627
H         4.2032590521    1.0901044718    5.4929335889
C         5.6142837793    1.9747141371    7.7726003453
H         5.6237815366    0.8685816090    7.7027546069
H         4.7695318831    2.2622714700    8.4184006903
H         6.5457555693    2.2974702962    8.2653135405
C         7.7672737984    2.7219219582    3.4942841264
C         8.8013895696    1.8093411295    3.8531709746
H         8.7935778305    1.3664539141    4.8497425071
C         9.7895333117    1.4459166068    2.9339694437
H        10.5707420271    0.7476145191    3.2443825061
C         9.7826678452    1.9432886648    1.6170320552
H        10.5515628444    1.6458024372    0.9026114865
C         8.7611763551    2.8281379635    1.2324659643
H         8.7345377958    3.2224895549    0.2142452198
C         7.7929979167    3.2374859900    2.1556259272
C         7.0762557728    5.7557242424    0.6267630141
C         8.4517553093    6.0498339310    0.5748885988
H         9.1594748855    5.4357896327    1.1319350546
C         8.9056927087    7.1361749111   -0.1903398606
H         9.9739015507    7.3583333071   -0.2284940890
C         7.9935810749    7.9303836852   -0.9027839975
H         8.3497514406    8.7751710643   -1.4960548517
C         6.6200598180    7.6373716649   -0.8491874163
H         5.9054013284    8.2519013447   -1.4002776231
C         6.1599505599    6.5551062150   -0.0864350221
H         5.0933726504    6.3284929079   -0.0431545129
C         5.1677577917    3.4790648109    0.6726870922
C         4.0705061915    2.8857345350    1.3216621634
H         3.9483195142    3.0337118635    2.3970557727
C         3.1557473175    2.1178742489    0.5854115826
H         2.3058456498    1.6552770968    1.0915953976
C         3.3322492364    1.9508388421   -0.7980521543
H         2.6178838046    1.3569503080   -1.3722712678
C         4.4257812579    2.5509436621   -1.4456548254
H         4.5622052001    2.4220710285   -2.5216741751
C         5.3471453858    3.3147806544   -0.7118858201
H         6.1951259149    3.7876144947   -1.2105099344
Pd        5.6804464936    4.7522798094    6.6065474605
P         3.7335684619    5.3602541491    7.9133341939
N         6.0912341987    6.8783919475    6.7508866235
C         6.7689671805    7.4328564716    5.6920256197
H         6.3445943728    8.3458494137    5.2504812349
C         7.9081893141    6.9286050255    5.1094912668
C         8.6638272937    5.7297347934    5.6108519229
H         8.3481983696    5.4459851366    6.6260042009
H         8.4976284882    4.8609555344    4.9521890247
H         9.7499525357    5.9369156576    5.6105174396
C         8.4453309303    7.5742998563    3.8618796229
H         9.5111757858    7.8472696953    3.9796740656
H         8.3902786908    6.8709307420    3.0141660887
H         7.8774172769    8.4754788733    3.5808580820
C         5.2558278531    7.6996018200    7.4941105398
C         5.5114107125    9.0956113254    7.6560135126
H         6.3865609557    9.5268358010    7.1687470420
C         4.6984027634    9.8939089370    8.4616347335
H         4.9325265486   10.9559804330    8.5657694502
C         3.5996867511    9.3483081551    9.1535860610
H         2.9694280257    9.9756613258    9.7859182649
C         3.3270466684    7.9810965027    9.0128124401
H         2.4794102945    7.5344123419    9.5371719289
C         4.1263316995    7.1691791952    8.1943607158
C         2.1413220099    5.3151119940    6.9095839350
C         2.2482766808    5.0969010784    5.5256208522
H         3.2315815915    4.9277028556    5.0839523844
C         1.0979784272    5.0977333295    4.7229434073
H         1.1927855114    4.9346611071    3.6472600642
C        -0.1637604932    5.3041514897    5.3033707010
H        -1.0606029465    5.3022024558    4.6803174415
C        -0.2729437849    5.5093908462    6.6897833736
H        -1.2537040780    5.6656408434    7.1445811428
C         0.8769943098    5.5182327658    7.4941714183
H         0.7916216981    5.6671382269    8.5717202690
C         3.2538715766    4.6830741995    9.5901703884
C         2.4109687648    3.5549542552    9.6773808452
H         1.9408994539    3.1564084960    8.7761728865
C         2.1676490112    2.9530158146   10.9205706841
H         1.5078727780    2.0848172497   10.9797953310
C         2.7688681800    3.4632966920   12.0835484002
H         2.5805273414    2.9920478408   13.0501419316
C         3.6134423176    4.5827266293   11.9974913342
H         4.0811821095    4.9868633828   12.8979352979
C         3.8583033889    5.1914880868   10.7576863735
H         4.5074297234    6.0660757241   10.6912999431
C         4.5875966350    6.6614893240    3.4543184682
H         3.7462345755    6.4289723088    2.7780346161
H         4.2050083462    7.0629237596    4.4062950733
H         5.2573731857    7.3936902061    2.9757559738

96
d1c3-CH3 anion, Final energy is   -2117.29401595979
Pd        5.0760993973    5.1632306284    3.0363292951
P         6.8420872034    4.5317001240    1.5542593524
N         5.4170024832    3.0987139318    3.6749249309
C         4.6853058629    2.9353508104    4.8193566378
H         5.1954809821    2.5535297464    5.7183038829
C         3.2716789524    3.0911351141    4.8925727864
C         2.4195943409    3.1516436842    3.6334538641
H         2.9980458365    3.5180805606    2.7744553644
H         1.5555075745    3.8193540274    3.7841830796
H         2.0268271921    2.1398474781    3.3971271996
C         2.5707044504    2.3991216052    6.0558296073
H         2.2928160501    1.3637003994    5.7667492238
H         1.6482605168    2.9237385856    6.3471549726
H         3.2236406384    2.3503066048    6.9400301568
C         6.6588051759    2.5302697656    3.5212951447
C         7.1272523886    1.3950862260    4.2494532012
H         6.4762397518    0.9444588301    5.0005053275
C         8.3868485864    0.8430504460    3.9971618953
H         8.7153295888   -0.0190500275    4.5855214096
C         9.2276185695    1.3679576298    2.9986882586
H        10.2116399907    0.9336188462    2.8089155535
C         8.7763594880    2.4703427939    2.2491699142
H         9.4177320950    2.9070151881    1.4799491714
C         7.5316038386    3.0507753867    2.5088542377
C         8.3843115282    5.4611473562    1.0157172754
C         9.4252881189    5.6802750843    1.9423981217
H         9.3676853717    5.2243796333    2.9312923850
C        10.5240107829    6.4787485024    1.5949708445
H        11.3245954619    6.6383319121    2.3214259902
C        10.5935848570    7.0764660544    0.3250375474
H        11.4493055103    7.7011442848    0.0576695447
C         9.5539000771    6.8692547392   -0.5969317503
H         9.5983756201    7.3305269603   -1.5869938546
C         8.4546521301    6.0670963036   -0.2546337750
H         7.6517441376    5.9025831406   -0.9757376898
C         6.2137285225    3.7665561899   -0.0623170777
C         4.8388170891    3.8882144733   -0.3274800053
H         4.2171799364    4.4309623294    0.3908132320
C         4.2928067108    3.3054381201   -1.4835839570
H         3.2225636550    3.3976068457   -1.6841844248
C         5.1209085342    2.6063277531   -2.3765392323
H         4.6974797456    2.1551283209   -3.2777011526
C         6.4963322255    2.4831135781   -2.1101905702
H         7.1413124844    1.9342277071   -2.8016422361
C         7.0418374343    3.0602976839   -0.9531000084
H         8.1077407703    2.9612895393   -0.7392602119
Pd        4.0023910554    5.0802641716    5.5015462221
P         3.1657155018    5.3027977182    7.8334616930
N         4.6456515594    7.1137089178    6.0846960311
C         5.6317774197    7.7603109951    5.3403475267
H         5.3807667304    8.7403801217    4.9077168206
C         6.8529506539    7.2468658099    5.0544194840
C         7.3151320130    5.9025275506    5.5561277028
H         6.7118962805    5.5723524073    6.4147109764
H         7.2059232093    5.1313082881    4.7689920585
H         8.3833939606    5.9329905137    5.8469409167
C         7.7499644902    7.9567528984    4.0724905994
H         8.7962342124    8.0138015366    4.4323786281
H         7.7756589784    7.4196435725    3.1064503310
H         7.3947012538    8.9820609627    3.8702178061
C         3.8847710637    7.8446633854    6.9551629800
C         3.9353832875    9.2733411322    7.1101851927
H         4.6410950885    9.8500503278    6.5130662675
C         3.1044267990    9.9411543702    8.0124571880
H         3.1670998775   11.0327995935    8.0728340459
C         2.2088804890    9.2476029505    8.8501105803
H         1.5649634249    9.7795720140    9.5540625027
C         2.1959118776    7.8431985404    8.7844756896
H         1.5575120697    7.2677770539    9.4597709674
C         3.0048296730    7.1609188073    7.8700096469
C         1.6352155777    4.6951018023    8.7392872591
C         0.4039026853    4.8231396518    8.0590510017
H         0.3842507582    5.3038267085    7.0771906266
C        -0.7782980869    4.3375312927    8.6325111735
H        -1.7248472687    4.4473857792    8.0970950899
C        -0.7469834368    3.7035058358    9.8881489326
H        -1.6678963553    3.3163693991   10.3312121239
C         0.4750112489    3.5702275240   10.5663691495
H         0.5071027145    3.0869310093   11.5467119531
C         1.6600878681    4.0682423574    9.9993800398
H         2.6057753900    3.9736973041   10.5354901711
C         4.6035623979    4.9357640579    8.9932562123
C         4.9391197193    3.5942201554    9.2672182835
H         4.2972278771    2.7900685982    8.8999066526
C         6.0923118399    3.2858404296   10.0030900433
H         6.3395154993    2.2418685174   10.2122890985
C         6.9341166189    4.3166281351   10.4555694964
H         7.8416502434    4.0780701204   11.0156551052
C         6.6080882168    5.6534867262   10.1745793440
H         7.2625657384    6.4595125817   10.5160696031
C         5.4461056724    5.9653986348    9.4513648526
H         5.1937775436    7.0028236502    9.2275736119
C         4.5000781650    7.0852724683    2.4731215795
H         3.9965864921    7.0184333635    1.4869865487
H         3.8086760432    7.5179357075    3.2129309551
H         5.3896242097    7.7307796525    2.3860357724

96
d1c3-CH3 cation, Final energy is   -2117.07668979295
Pd        5.4517850975    4.7542339466    4.1253765987
P         6.1265825378    4.2299568149    1.9924583991
N         6.8267373197    2.9995037428    4.5998344456
C         7.0275332902    2.8487247493    5.9228086203
H         8.0589828488    2.8104164667    6.3061292671
C         5.9543446712    2.7213916375    6.8631221926
C         4.6461405371    2.1098663844    6.3810162965
H         4.4498703122    2.3705211796    5.3323366459
H         3.8033240766    2.4265217819    7.0112395588
H         4.7156578937    1.0076968957    6.4466723327
C         6.3483473891    2.2919058231    8.2744470653
H         6.4768277444    1.1934378497    8.3123445652
H         5.5644911503    2.5539066072    9.0013534121
H         7.2927875997    2.7605067720    8.5946435255
C         7.8438684229    2.7611556250    3.6758108730
C         9.0009545416    1.9865811888    3.9558591400
H         9.1219285871    1.5354585573    4.9407625999
C         9.9668179190    1.7628704088    2.9692546110
H        10.8493443238    1.1693305019    3.2138702828
C         9.8045360508    2.2725921134    1.6689439574
H        10.5566802460    2.0849495599    0.9021018050
C         8.6482298217    3.0056330842    1.3583263533
H         8.5036148390    3.4017704392    0.3519854900
C         7.6850209848    3.2502520931    2.3448304667
C         6.5877810045    5.5797972991    0.8008558889
C         7.8684790702    6.1607756883    0.8675260197
H         8.6122094964    5.7655590727    1.5600495071
C         8.1866340808    7.2416191468    0.0323412409
H         9.1820107689    7.6862302220    0.0813756997
C         7.2292219169    7.7479623369   -0.8623041071
H         7.4799290164    8.5883568341   -1.5113850480
C         5.9489100858    7.1735177983   -0.9196025733
H         5.2022109991    7.5649689690   -1.6122802958
C         5.6221004589    6.0927188615   -0.0863296318
H         4.6291250942    5.6440309809   -0.1365990411
C         4.9040502347    3.1182595960    1.1188170655
C         3.8680342716    2.5432372371    1.8753824309
H         3.7831896177    2.7877009759    2.9362371315
C         2.9604298165    1.6688623944    1.2587573694
H         2.1574552515    1.2171920318    1.8443465461
C         3.0856520017    1.3788403706   -0.1099160247
H         2.3776250541    0.7016903214   -0.5904871404
C         4.1206029409    1.9586753282   -0.8629186928
H         4.2173798074    1.7340318456   -1.9263337203
C         5.0362307482    2.8281296800   -0.2508244389
H         5.8370653799    3.2840693490   -0.8346242796
Pd        6.0136099294    4.9176501176    6.8185270817
P         3.8984872514    5.4191591350    7.6784623161
N         6.2392563138    7.0530517795    6.9450669561
C         6.7005213561    7.7798584295    5.8756274359
H         6.2028810563    8.7395109969    5.6800237180
C         7.7072511516    7.4063997234    5.0155467310
C         8.5108765187    6.1435873952    5.1339281471
H         8.4706045056    5.7251483848    6.1564322710
H         8.1386726894    5.3627183497    4.4479470185
H         9.5650833794    6.3338002842    4.8666079133
C         8.0308761599    8.2980681664    3.8474150322
H         9.1153044342    8.5065362328    3.8032751836
H         7.7684746410    7.8039658373    2.8941970110
H         7.4887589189    9.2554023158    3.8906025401
C         5.4209757478    7.7191296551    7.8631366267
C         5.6748852984    9.0532449725    8.2804641419
H         6.5237267250    9.5868346811    7.8520260111
C         4.8974418732    9.6432552015    9.2807049489
H         5.1286753921   10.6605155775    9.6016499259
C         3.8397801366    8.9413825055    9.8945525733
H         3.2453663010    9.4115359638   10.6785031521
C         3.5481378035    7.6365773635    9.4755833447
H         2.7149325802    7.0830415117    9.9120821583
C         4.3125940831    7.0473557394    8.4568078624
C         2.6490320116    5.7481914502    6.3253419725
C         2.4246512829    4.7717470229    5.3369972824
H         2.9587822124    3.8251125502    5.3758971634
C         1.5212799227    5.0275955177    4.2965043806
H         1.3549685166    4.2708820410    3.5276853066
C         0.8522442182    6.2606750286    4.2341818009
H         0.1561167999    6.4635595465    3.4187763555
C         1.0840401150    7.2355019453    5.2174356654
H         0.5696174946    8.1965191544    5.1686887728
C         1.9802682293    6.9822145502    6.2695029933
H         2.1680829409    7.7390725980    7.0315213228
C         3.1029942716    4.3319943906    8.9539807197
C         1.9111301539    3.6358027446    8.6822336659
H         1.3962271266    3.7810411525    7.7314488085
C         1.3870696656    2.7617205678    9.6470787605
H         0.4603742516    2.2234427765    9.4417379231
C         2.0475206966    2.5869487231   10.8739386427
H         1.6357484218    1.9081598606   11.6223708165
C         3.2394944228    3.2837827060   11.1408244273
H         3.7520286622    3.1493154461   12.0946741170
C         3.7750811308    4.1527208357   10.1804080386
H         4.7044985058    4.6916656003   10.3760277445
C         4.5720110142    6.5169856279    3.5233839939
H         3.8108329194    6.3198238443    2.7547586455
H         4.1100440425    6.9240660373    4.4344623173
H         5.3519514028    7.1893173993    3.1373558519


