111
PCPNiPh (1), THF, -3834.888833
Ni     11.69791     12.65385      14.90472
 P     11.46218     14.73438      14.33194
 P     11.15829     10.57968      15.14714
 C     14.18783     11.98232      13.21265
 H     13.56802     11.72772      12.35475
 C      9.88942     12.96358      15.88968
 H      9.05962     12.84272      15.17278
 C     13.58139     12.42771      14.40607
 C      8.26424     13.57580      18.28405
 H      7.28686     13.72523      18.76148
 C     15.86529     12.62871      15.33026
 H     16.50965     12.88800      16.16902
 C     13.09954      9.60494      16.91778
 H     13.50900     10.61952      16.87133
 H     12.36576      9.58622      17.73440
 C     10.33676      9.89561      13.61808
 H      9.81139      8.98165      13.93165
 C     12.89670     15.90599      14.58471
 H     13.35347     15.51148      15.50508
 C     10.74887     13.55756      18.65186
 H     11.54948     13.68844      19.39165
 C      9.81288     14.39659      16.46495
 C     11.35373      9.53891      12.52292
 H     11.91597     10.44324      12.25817
 H     12.08101      8.80710      12.88999
 C     10.92136     14.57760      17.51818
 H     11.89951     14.42910      17.03353
 H     10.89712     15.60322      17.91375
 C      8.44560     14.60397      17.15279
 H      8.37805     15.62245      17.56312
 H      7.64535     14.49674      16.40681
 C      8.34288     12.14878      17.71219
 H      7.53803     11.98739      16.98110
 H      8.20357     11.41704      18.52187
 C     16.42717     12.18692      14.12815
 H     17.50540     12.09761      14.02044
 C      9.70712     11.92679      17.02284
 C      8.60950     10.37249      11.81223
 H      8.00854      9.48871      12.07093
 H      7.91355     11.13162      11.43307
 C     12.39200      9.26574      15.59497
 H     13.14194      9.32313      14.79269
 C      9.38129     13.76582      19.32512
 H      9.25422     13.04752      20.14662
 H      9.32452     14.77397      19.75801
 C     10.81242     14.87625      12.59220
 H      9.83132     14.38830      12.71037
 C      9.30410     10.89825      13.07508
 H      9.82502     11.84023      12.85169
 H      8.55795     11.12943      13.84334
 C     10.82248     12.14201      18.06251
 H     11.79429     12.00333      17.56606
 H     10.74199     11.38814      18.85878
 C     14.47849     12.74484      15.45685
 H     14.07888     13.10156      16.40790
 C     10.02126     15.38018      15.31216
 H     10.14726     16.41156      15.65581
 H      9.15335     15.35781      14.64019
 C     15.57582     11.86419      13.06921
 H     15.99310     11.51963      12.12405
 C     10.55445     16.30688      12.09007
 H      9.96375     16.86681      12.82439
 H     11.50886     16.83417      11.97267
 C     10.65382      8.99380      11.27023
 H     10.14945      8.04916      11.52012
 H     11.40210      8.76284      10.50161
 C      9.62608      9.99337      10.72911
 H     10.15151     10.89835      10.39407
 H      9.11222      9.57735       9.85358
 C     13.66572      7.16253      17.25725
 H     14.47883      6.44754      17.43447
 H     12.96539      7.06670      18.09981
 C     11.82609      7.83621      15.63926
 H     11.04799      7.77978      16.41279
 H     11.35162      7.57877      14.68646
 C     11.59611     14.04792      11.56193
 H     11.72083     13.02711      11.94047
 H     12.60042     14.46528      11.42788
 C      9.81060     10.51824      16.42190
 H      8.87710     10.24906      15.91163
 H     10.00292      9.75239      17.18280
 C     13.94760     15.77394      13.46575
 H     14.18328     14.72014      13.29282
 H     13.53191     16.17461      12.53280
 C     14.21373      8.59428      17.22050
 H     14.69271      8.84419      18.17545
 H     14.98668      8.67019      16.44258
 C     12.56240     17.38702      14.83527
 H     12.09116     17.81744      13.94338
 H     11.84786     17.48605      15.65858
 C     12.93551      6.81960      15.95325
 H     12.50917      5.81000      16.00846
 H     13.65818      6.81940      15.12493
 C      9.82669     16.27951      10.73731
 H      8.83016     15.83581      10.87505
 H      9.67509     17.30463      10.37653
 C     10.86724     14.03562      10.21124
 H     11.45460     13.46979       9.47730
 H      9.90680     13.51289      10.32492
 C     10.60624     15.45907       9.70206
 H     10.05750     15.42748       8.75254
 H     11.56786     15.95280       9.50002
 C     13.83679     18.17647      15.17538
 H     14.24108     17.80319      16.12730
 H     13.58559     19.23392      15.32678
 C     15.21979     16.55543      13.81901
 H     15.95005     16.46087      13.00555
 H     15.67813     16.11262      14.71452
 C     14.90528     18.03211      14.08511
 H     14.54019     18.49613      13.15731
 H     15.81628     18.57084      14.37464

111
[PCP(η6-C6H5)Ni]2+ (2), THF, -3834.583032
Ni        11.01143        3.77230        4.57135
P         11.33752        5.76437        3.89202
C         10.04678        8.02202        2.77656
H         10.78509        8.02933        1.96396
H         10.45499        8.62284        3.59482
C          9.80931        6.56930        3.23432
H          9.11593        6.57540        4.08670
C         11.02087        7.23594        6.27204
H         10.07719        7.60839        5.85911
H         10.79803        6.30013        6.80081
C          7.87213        6.36612        1.62055
H          7.45848        5.76696        0.80077
H          7.13756        6.34572        2.43782
C          9.18395        5.73381        2.10447
H          9.01157        4.70831        2.44999
H          9.88870        5.67771        1.26514
C         12.02534        6.93786        5.14580
H         12.21636        7.86269        4.58183
C         13.35588        6.43762        5.72960
H         13.17368        5.49125        6.25102
H         14.07934        6.23526        4.93278
C         13.93510        7.46084        6.71550
H         14.18236        8.38422        6.17359
H         14.87242        7.07531        7.13397
C         11.60045        8.25616        7.26219
H         11.74664        9.21452        6.74517
H         10.87892        8.43266        8.06871
C         12.93917        7.77913        7.83697
H         12.77139        6.87479        8.43922
H         13.35526        8.53889        8.50887
C          8.73169        8.64679        2.28419
H          8.03644        8.72044        3.13199
H          8.92529        9.66863        1.93703
C          8.08872        7.81513        1.16913
H          8.74325        7.82565        0.28610
H          7.13544        8.26427        0.86662
C         12.86379       -1.52280        7.08432
H         13.41371       -1.06096        7.90949
H         13.53230       -1.54425        6.21454
C         11.60179       -0.69432        6.74586
H         10.98955       -0.58864        7.65164
C         10.74853       -1.37249        5.65634
H          9.81772       -0.81784        5.51148
H         11.29402       -1.37083        4.70370
C         12.48269       -2.96035        7.46511
H         13.39933       -3.52530        7.66920
H         11.89915       -2.94344        8.39563
C         11.66489       -3.63506        6.36115
H         12.27892       -3.72229        5.45384
H         11.38865       -4.65182        6.66260
C         10.40877       -2.81802        6.05078
H          9.83780       -3.27926        5.23697
H          9.75585       -2.80250        6.93406
C         12.80400        3.41386        3.77766
H         13.45349        3.86945        4.53651
C         14.42475        4.02938        1.93191
H         14.52569        4.57291        0.98353
H         15.08606        4.51137        2.66359
C         12.96007        4.14565        2.41865
C         12.27792        1.26054        2.52338
H         12.58310        0.21224        2.41223
H         11.22438        1.26828        2.80543
C         12.04168        3.47475        1.38095
H         11.00016        3.54773        1.72335
H         12.12057        4.01651        0.42982
C         12.43322        2.00292        1.18844
H         11.76614        1.54299        0.44965
P         12.07851        1.03228        6.33321
C         13.14448        1.91599        3.61937
C         13.21720        1.02804        4.89827
H         14.18367        1.20033        5.38786
H         13.23468       -0.01409        4.56037
C         12.60016        5.63248        2.57481
H         12.22925        6.05982        1.63776
H         13.47290        6.21903        2.88050
C         14.80066        2.55750        1.75826
H         15.84937        2.47534        1.44715
C         13.88815        1.90723        0.70832
H         14.16686        0.85564        0.56376
H         14.00473        2.41640       -0.25657
C         14.63044        1.85957        3.10785
H         15.27770        2.32781        3.85972
H         14.91510        0.80169        3.03462
C         13.03547        1.68955        7.74782
H         13.90493        1.01387        7.72541
C         13.83687        3.37208       10.02501
H         14.53475        3.63988       10.82639
H         12.99777        4.08021       10.07838
C         12.35222        1.52019        9.12002
H         11.44303        2.12856        9.17205
H         12.05218        0.47844        9.26840
C         13.31490        1.94711       10.23795
H         12.80021        1.86512       11.20187
H         14.16316        1.24939       10.26486
C         14.52332        3.50373        8.66178
H         15.40737        2.85214        8.63145
H         14.87397        4.52955        8.50376
C         13.57301        3.11472        7.52153
H         14.09351        3.17398        6.56054
H         12.74392        3.82680        7.48533
H         10.74983        3.38561        7.67219
C         10.22754        3.13845        6.75855
C          9.18413        3.96573        6.31994
H          8.92889        4.84870        6.89470
C          8.48184        3.67485        5.13396
H          7.69844        4.34506        4.79774
C          8.78505        2.52112        4.39851
H          8.22642        2.27112        3.50347
C          9.84778        1.70259        4.80622
H         10.09391        0.82875        4.22045
C         10.60730        2.01837        5.97155

111
Ni(IV) dication (A), THF, -3834.523804
  Ni  11.42493430522931     12.65368480685867     14.62137399544324
  P   11.39017877278226     14.87430026093255     14.22143361729943
  P   11.16266676708804     10.44948485427506     15.01607187837474
  C   13.91109587085968     11.97622619485074     13.81918201116690
  H   13.34919556162449     11.54547192257141     12.99621126356649
  C   10.02583323078593     12.97875779432335     15.96125347279640
  H   9.44544725185205     12.77524461289494     15.02266109675836
  C   13.28233432152826     12.55332062966459     14.92375511324906
  C   8.35501775118354     13.49349874670970     18.27280185091270
  H   7.36329132719552     13.59054935108448     18.73183461063408
  C   15.39932697376617     13.03013479995056     15.93799922655314
  H   15.96733749369613     13.43207388772974     16.77245603839088
  C   13.22381113180330      9.58878273822790     16.71943843107615
  H   13.60097564780259     10.61403008588514     16.70979494672026
  H   12.49798352990067      9.51422604969386     17.53885338532445
  C   10.24175675055956      9.80091367330200     13.54915651200737
  H   9.79856647600543      8.84376300797750     13.85651121511632
  C   12.88163914216600     15.90811525145101     14.56000652425822
  H   13.22711665141239     15.53017330230061     15.53221530995932
  C   10.82610773788010     13.59520567628286     18.66836930402865
  H   11.61310212480948     13.76586656194454     19.41199994985410
  C   9.88853072606086     14.39491126911529     16.46339082824515
  C   11.18903449008278      9.57293978856941     12.35687280881947
  H   11.65029150783840     10.53227603727606     12.08569539944239
  H   11.99627447824286      8.88517923521150     12.62803672855087
  C   10.95221175661178     14.64428372403520     17.55396206191918
  H   11.94772282750166     14.61443979915655     17.10087825566821
  H   10.80513527377282     15.65253302387042     17.95737641659463
  C   8.47657678158471     14.50549619129586     17.13214637553609
  H   8.37360241511465     15.53591793311904     17.49321005540848
  H   7.70287902594820     14.33277023104896     16.37505132740546
  C   8.49537787885922     12.09042237674263     17.68553666785474
  H   7.71805915999769     11.90107338937027     16.93650378831735
  H   8.41530520411006     11.31870752003668     18.46087514374513
  C   16.05311689830241     12.49278542421671     14.83023935148411
  H   17.13821024167444     12.47053189031128     14.79624465046373
  C   9.90405667006990     11.91244960862010     17.01723266630224
  C   8.33880605322426     10.24712222328380     11.93995637441729
  H   7.82584559913469      9.31845591004712     12.22491045071459
  H   7.56449823431885     10.97138869660843     11.66171678417046
  C   12.51997737073618      9.26317431004099     15.39030102845521
  H   13.23998944512989      9.38341357564322     14.57016162199925
  C   9.44520255087716     13.73446675623483     19.32895508409115
  H   9.34006096155335     13.00833380759662     20.14397903048686
  H   9.33582634073553     14.73698288035594     19.75958914766242
  C   10.78540515942982     14.98121248173781     12.48044538371086
  H   9.75652969796197     14.60414925793145     12.58467168448118
  C   9.11542239251460     10.77446355143508     13.15390415787142
  H   9.56313803502024     11.74887567516354     12.89672560028748
  H   8.43126641234718     10.94157080581314     13.99332573960010
  C   10.98288377223214     12.17872220969867     18.09234872755067
  H   11.97192298446209     12.04853702072228     17.64021566727116
  H   10.87530836961901     11.42969748283970     18.88482154699571
  C   14.00016914497786     13.06450875591932     15.99596720967977
  H   13.51378443659589     13.48202755353342     16.86724534924146
  C   9.99781391329893     15.39210695822910     15.30417066932150
  H   10.10983339294697     16.41654403919708     15.66637889923528
  H   9.09407788833037     15.34987356071871     14.68533811608630
  C   15.31056470560866     11.97119856529875     13.77189320491898
  H   15.80349530901266     11.53906377100759     12.90542515101067
  C   10.71943395877611     16.39371220201912     11.87418272819004
  H   10.14845921824016     17.06222870144838     12.52764117909880
  H   11.73390466108138     16.79986790158867     11.79126153903709
  C   10.41060884255467      9.03094342151190     11.14990529180383
  H   10.00041145966922      8.04357691121886     11.40246226615313
  H   11.09833949709797      8.88849541091423     10.30832183693934
  C   9.27024006161580      9.97516255885771     10.75339057798033
  H   9.69600405020926     10.92543061104406     10.40319879533427
  H   8.70098360145162      9.55134928272045      9.91823823338135
  C   13.87619361814615      7.15636112425949     16.97340759469543
  H   14.71517391505883      6.46633787556647     17.12087353820594
  H   13.18651577047993      7.00917369908160     17.81656023720441
  C   11.99874403774233      7.80945129098604     15.38995280679213
  H   11.23040388092732      7.70065108907168     16.16685265376483
  H   11.53214390952384      7.56620117413931     14.43082189913824
  C   11.54581157099085     13.99835465210119     11.56724975332254
  H   11.53747716265021     12.99111169356533     12.01081993306975
  H   12.59499539164018     14.30080495387847     11.48124430037647
  C   9.98752419844489     10.49439681384275     16.42460598587250
  H   9.00816521788475     10.19218584732702     16.03837760624512
  H   10.27983672444003      9.76860812001201     17.18842741727999
  C   14.00515778384291     15.67034670401846     13.53298933559645
  H   14.21834041288824     14.60229538476923     13.44046519301740
  H   13.67745455477895     16.02771199298464     12.54975794602929
  C   14.37392765844312      8.60521571146787     16.97575946572514
  H   14.84821130069109      8.84709132127491     17.93405400998171
  H   15.13754294408333      8.73336925414412     16.19615026269405
  C   12.58083223623451     17.41252219696569     14.71782814656984
  H   12.20629327656839     17.81698942395609     13.77140813882702
  H   11.80832569324983     17.57451455768584     15.47533225347467
  C   13.15179226613899      6.83105997679742     15.66339270752904
  H   12.75635926537206      5.80880756712985     15.68567013397907
  H   13.86577176409143      6.88315721046511     14.82989401236008
  C   10.07992238756032     16.33405612420140     10.47844489097425
  H   9.03381648989526     16.01176415596067     10.57495967860021
  H   10.06801945426445     17.34000824207317     10.04295238287434
  C   10.90122385211773     13.95946046272741     10.17595371208929
  H   11.46904640485039     13.28242013076821      9.52734039803627
  H   9.88556222150934     13.54968394242208     10.26316911889938
  C   10.83005993018600     15.36229024644318      9.55902467372043
  H   10.33980576335836     15.31620240063269      8.57967313483006
  H   11.84951122266291     15.73653912229076      9.39026964699854
  C   13.86100752700266     18.15945655823591     15.12374585923047
  H   14.17759490895675     17.81281718112687     16.11740684420413
  H   13.63837175113938     19.22934787078297     15.21137179844314
  C   15.27246503294347     16.42965301225363     13.94855787031716
  H   16.05396784848169     16.26616877195822     13.19733658854750
  H   15.64472502596482     16.01650040340436     14.89592600072553
  C   14.99441142599369     17.92667856029592     14.11906335922811
  H   14.71211497327927     18.35658985244887     13.14773226462826
  H   15.90216754905167     18.44593482519395     14.44805508947397

111
[PCP(η6-C6H5)Ni]+ (B), THF, -3834.718890
Ni        11.71258       12.26924       14.76794
P         11.34601       15.96894       14.31136
P         11.28433       10.20941       15.30175
C         12.14742       13.62399       13.21360
H         11.39119       13.82836       12.46355
C          9.93101       12.75854       15.60722
H          9.19100       12.51387       14.82506
C         12.51715       14.63910       14.16015
C          7.99144       13.48558       17.76949
H          6.95929       13.61746       18.11944
C         14.19428       13.15813       15.09599
H         14.95967       12.95011       15.83629
C         13.19726        9.75376       17.30145
H         13.58980       10.73817       17.01963
H         12.43850        9.92250       18.07657
C         10.60183        9.20869       13.88928
H         10.07574        8.35177       14.33505
C         11.93206       17.21009       15.52279
H         12.28284       16.60014       16.36535
C         10.41230       13.69080       18.37788
H         11.12216       13.95833       19.17112
C          9.68983       14.23826       16.01994
C         11.70301        8.68150       12.95422
H         12.27452        9.53189       12.55857
H         12.40685        8.04969       13.50656
C         10.64164       14.61405       17.17099
H         11.68066       14.51455       16.83587
H         10.47714       15.65577       17.47418
C          8.23421       14.38616       16.55408
H          8.06187       15.43780       16.82681
H          7.53101       14.13486       15.74832
C          8.22011       12.02743       17.35845
H          7.51063       11.73733       16.57100
H          8.04999       11.36084       18.21635
C         13.85401       12.16610       14.14046
H         14.38080       11.21747       14.14268
C          9.66174       11.84039       16.83338
C          8.98161        9.24660       11.93640
H          8.40761        8.40175       12.34260
H          8.27636        9.87551       11.37903
C         12.53795        9.08497       16.08405
H         13.30899        8.96921       15.30824
C          8.97354       13.86264       18.89084
H          8.80796       13.22161       19.76688
H          8.80723       14.90171       19.20581
C         11.03608       16.64747       12.62949
H         10.45456       15.84098       12.15831
C          9.58392       10.04892       13.09706
H         10.09576       10.93988       12.70631
H          8.78600       10.40732       13.75739
C         10.63831       12.23257       17.95669
H         11.66796       12.10222       17.59414
H         10.49774       11.56506       18.81878
C         13.55273       14.40095       15.07968
H         13.82820       15.15723       15.80663
C          9.76162       15.21424       14.81129
H          9.08307       16.06069       14.97453
H          9.40746       14.69758       13.91052
C         12.91160       12.43083       13.12359
H         12.74933       11.72839       12.31402
C         10.16248       17.91715       12.62547
H          9.25475       17.76521       13.21886
H         10.72432       18.74065       13.08164
C         11.10233        7.88520       11.78576
H         10.61218        6.98459       12.18194
H         11.90583        7.54562       11.12058
C         10.07651        8.71465       11.00473
H         10.58585        9.56354       10.52573
H          9.63491        8.11206       10.20162
C         13.79219        7.47839       18.23693
H         14.61022        6.85053       18.61082
H         13.05984        7.56941       19.05199
C         12.00221        7.69027       16.44983
H         11.20014        7.79496       17.19280
H         11.56703        7.20406       15.57011
C         12.31652       16.85205       11.79776
H         12.92645       15.94297       11.80754
H         12.91816       17.65432       12.23736
C          9.85286       10.36297       16.45398
H          8.96439        9.99211       15.92813
H          9.98755        9.73788       17.34430
C         13.12294       18.03946       14.99999
H         13.90849       17.38544       14.60749
H         12.78360       18.67867       14.17668
C         14.31598        8.87328       17.87430
H         14.75424        9.35734       18.75589
H         15.11745        8.77841       17.12774
C         10.81436       18.12972       16.05894
H         10.42973       18.75805       15.24911
H          9.97791       17.53536       16.43823
C         13.12126        6.81129       17.03065
H         12.71192        5.83357       17.31390
H         13.87415        6.62970       16.25033
C          9.79781       18.29197       11.18151
H          9.17087       17.49776       10.75314
H          9.19814       19.20972       11.18575
C         11.94027       17.22682       10.35722
H         12.85330       17.38912        9.77250
H         11.40602       16.38426        9.89629
C         11.05172       18.47608       10.31791
H         10.76633       18.70438        9.28419
H         11.62326       19.33755       10.69118
C         11.37472       19.01712       17.17947
H         11.67402       18.37901       18.02257
H         10.58319       19.68248       17.54337
C         13.67375       18.92050       16.12988
H         14.51020       19.51754       15.74827
H         14.07243       18.27653       16.92601
C         12.58337       19.83232       16.70464
H         12.26028       20.54028       15.92855
H         12.98601       20.42622       17.53357

111
[PCP(η6-C6H5)Ni] (C), THF, -3834.824059
Ni        11.70028       12.14598       14.65756
P         11.43127       16.01814       14.34683
P         11.28789       10.13416       15.26102
C         12.29644       13.61023       13.50150
H         11.58331       13.75414       12.68814
C          9.96994       12.76706       15.59339
H          9.14770       12.58087       14.87090
C         12.70364       14.79109       14.24638
C          8.19118       13.53763       17.88972
H          7.19030       13.70572       18.31034
C         14.76798       13.71480       14.93068
H         15.68956       13.74562       15.50548
C         13.07848        9.47630       17.32824
H         13.57660       10.41308       17.04840
H         12.31910        9.72991       18.07963
C         10.55182        9.13723       13.85747
H          9.98225        8.29953       14.28548
C         11.90044       17.34817       15.52026
H         12.37543       16.79289       16.34022
C         10.65366       13.62196       18.34580
H         11.42266       13.84130       19.09897
C          9.80423       14.24324       16.05226
C         11.64372        8.57456       12.93218
H         12.25792        9.40994       12.56583
H         12.31200        7.90594       13.48650
C         10.85212       14.55320       17.13911
H         11.85632       14.40412       16.72389
H         10.76863       15.59722       17.47072
C          8.40029       14.45872       16.68109
H          8.28966       15.51044       16.99053
H          7.63475       14.26006       15.91717
C          8.32828       12.07565       17.44034
H          7.55558       11.83418       16.69616
H          8.17556       11.40551       18.30070
C         14.45452       12.59800       14.17184
H         15.15971       11.76833       14.13379
C          9.72258       11.83557       16.81867
C          8.97906        9.27416       11.85934
H          8.35465        8.44833       12.23028
H          8.31859        9.94582       11.29593
C         12.38684        8.86861       16.09671
H         13.16730        8.66448       15.34860
C          9.25890       13.84979       18.95168
H          9.11972       13.20135       19.82769
H          9.15942       14.89007       19.29222
C         11.08513       16.62273       12.63996
H         10.62153       15.73462       12.18402
C          9.58706       10.02507       13.05122
H         10.14741       10.90261       12.69413
H          8.78997       10.40791       13.69911
C         10.77996       12.16282       17.88977
H         11.77581       11.99028       17.45757
H         10.66101       11.48825       18.75134
C         13.88915       14.83588       14.95304
H         14.14404       15.70080       15.55820
C          9.86816       15.21317       14.83764
H          9.16597       16.04452       14.98082
H          9.53817       14.67832       13.93881
C         13.24960       12.49749       13.41343
H         13.22668       11.81494       12.56528
C         10.06081       17.77038       12.57442
H          9.15733       17.51320       13.13759
H         10.49047       18.66804       13.03528
C         11.03957        7.82214       11.73689
H         10.49900        6.93847       12.10576
H         11.84297        7.45579       11.08498
C         10.07246        8.70976       10.94464
H         10.63350        9.54365       10.49844
H          9.62637        8.14326       10.11754
C         13.41184        7.16238       18.30154
H         14.15088        6.45901       18.70572
H         12.66853        7.33516       19.09356
C         11.70817        7.53812       16.45857
H         10.89575        7.72806       17.17342
H         11.25225        7.08613       15.57086
C         12.35128       16.95000       11.82773
H         13.05721       16.11420       11.88004
H         12.85120       17.82640       12.25298
C          9.83901       10.35516       16.40862
H          8.93397       10.05003       15.86596
H          9.91657        9.70901       17.29274
C         12.94245       18.32548       14.93735
H         13.78401       17.77744       14.50292
H         12.47771       18.90802       14.13354
C         14.08422        8.49438       17.94542
H         14.54214        8.93939       18.83820
H         14.89599        8.31137       17.22665
C         10.70569       18.12430       16.11075
H         10.20864       18.69390       15.31685
H          9.96718       17.43643       16.53355
C         12.71229        6.55413       17.07991
H         12.20155        5.62298       17.35732
H         13.46745        6.29353       16.32446
C          9.70105       18.07034       11.11141
H          9.18746       17.19765       10.68428
H          8.99572       18.90931       11.07353
C         11.97460       17.24522       10.36915
H         12.87852       17.49969        9.80272
H         11.55406       16.33736        9.91431
C         10.95003       18.38314       10.27826
H         10.67097       18.55974        9.23246
H         11.40805       19.31078       10.65015
C         11.20097       19.08607       17.20075
H         11.62064       18.49779       18.02874
H         10.34968       19.64753       17.60397
C         13.43548       19.28016       16.03310
H         14.16598       19.97803       15.60699
H         13.95567       18.69868       16.80694
C         12.26884       20.04744       16.66590
H         11.81643       20.70289       15.90816
H         12.63336       20.69392       17.47325

111
TS(1.+ --> B), THF, -3834.689032
Ni      0.07111     -0.23130       0.14341
 P      0.14367      1.93344      -0.46682
 P     -0.48958     -2.34386       0.51989
 C      1.56351     -0.65268      -1.54848
 H      0.73583     -0.64169      -2.25228
 C     -1.58604      0.11839       1.18571
 H     -2.36678     -0.07133       0.43100
 C      1.74970      0.39793      -0.62541
 C     -3.26282      0.93242       3.45974
 H     -4.25186      1.12176       3.89542
 C      3.84322     -0.58153       0.08009
 H      4.72267     -0.56238       0.71814
 C      1.67355     -3.02857       2.15521
 H      2.05021     -2.02477       1.92857
 H      1.03321     -2.94148       3.04261
 C     -1.42304     -3.14929      -0.86905
 H     -1.92250     -4.01811      -0.41515
 C      1.36956      3.22523       0.11946
 H      1.84601      2.74828       0.98530
 C     -0.78965      0.94637       3.88508
 H     -0.00581      1.14751       4.62592
 C     -1.66936      1.58742       1.61037
 C     -0.51396     -3.64510      -2.00494
 H      0.01513     -2.79060      -2.44191
 H      0.24446     -4.33486      -1.62069
 C     -0.59130      1.86867       2.67278
 H      0.40120      1.68260       2.23720
 H     -0.63132      2.91981       2.98533
 C     -3.05994      1.84702       2.23926
 H     -3.13932      2.90107       2.53856
 H     -3.83817      1.65563       1.48807
 C     -3.17088     -0.53579       3.01612
 H     -3.95451     -0.76146       2.28029
 H     -3.32289     -1.20179       3.87688
 C      3.67942     -1.61311      -0.85900
 H      4.43993     -2.38305      -0.95104
 C     -1.78637     -0.82241       2.38532
 C     -3.32285     -2.87939      -2.52409
 H     -3.88187     -3.71843      -2.08671
 H     -4.06224     -2.17281      -2.92037
 C      0.83608     -3.55126       0.97608
 H      1.48390     -3.58752       0.09015
 C     -2.17121      1.21425       4.50583
 H     -2.31928      0.57153       5.38354
 H     -2.23360      2.25660       4.84521
 C     -0.28943      2.18804      -2.26542
 H     -1.04976      1.40312      -2.40397
 C     -2.50046     -2.19899      -1.42081
 H     -2.00667     -1.30382      -1.82533
 H     -3.16369     -1.86226      -0.61613
 C     -0.69835     -0.51908       3.43081
 H      0.28871     -0.71284       2.98725
 H     -0.81690     -1.19135       4.29149
 C      2.87261      0.40515       0.21979
 H      2.99464      1.16802       0.98163
 C     -1.48644      2.41455       0.34706
 H     -1.55623      3.49287       0.50969
 H     -2.25539      2.12181      -0.37890
 C      2.54600     -1.65884      -1.65675
 H      2.41696     -2.45647      -2.38253
 C     -0.97664      3.55241      -2.50639
 H     -1.73412      3.76198      -1.74778
 H     -0.21953      4.34375      -2.44192
 C     -1.34054     -4.33500      -3.09980
 H     -1.81293     -5.23462      -2.68076
 H     -0.67567     -4.66789      -3.90609
 C     -2.42428     -3.40167      -3.65122
 H     -1.94603     -2.55012      -4.15688
 H     -3.02664     -3.92280      -4.40514
 C      2.32475     -5.40100       2.74533
 H      3.16812     -6.07850       2.92554
 H      1.71898     -5.39146       3.66277
 C      0.30672     -4.96754       1.26421
 H     -0.38072     -4.93028       2.11962
 H     -0.26061     -5.34896       0.40864
 C      0.79246      1.99456      -3.34484
 H      1.36881      1.08261      -3.18985
 H      1.49755      2.82988      -3.30584
 C     -1.70827     -2.27717       1.90129
 H     -2.67756     -2.59627       1.50035
 H     -1.44010     -2.97174       2.70451
 C      2.46409      3.54260      -0.91710
 H      2.90530      2.62492      -1.31474
 H      2.00801      4.07884      -1.75754
 C      2.83475     -3.98258       2.46394
 H      3.40485     -3.60414       3.32108
 H      3.51979     -4.00390       1.60488
 C      0.74339      4.53947       0.62389
 H      0.23409      5.04805      -0.20398
 H     -0.00175      4.34105       1.39649
 C      1.47052     -5.92027       1.58298
 H      1.07468     -6.91662       1.81461
 H      2.09975     -6.02384       0.68780
 C     -1.63059      3.57341      -3.89723
 H     -2.43158      2.82116      -3.92137
 H     -2.10232      4.54985      -4.06153
 C      0.13522      1.97054      -4.73358
 H      0.90482      1.80762      -5.49774
 H     -0.56044      1.12095      -4.78988
 C     -0.61866      3.27647      -5.00901
 H     -1.12623      3.22812      -5.98001
 H      0.10586      4.10108      -5.06561
 C      1.82461      5.45887       1.21501
 H      2.24326      4.97883       2.11102
 H      1.35784      6.39565       1.54278
 C      3.55235      4.43254      -0.30250
 H      4.32338      4.63660      -1.05527
 H      4.04096      3.89485       0.52240
 C      2.95429      5.74214       0.22052
 H      2.55561      6.31832      -0.62652
 H      3.72957      6.35798       0.69200

111
TS(A --> 2), THF, -3834.519403
Ni      0.22006     -0.13968       0.42945
 P      0.12751      2.05225      -0.18297
 P     -0.59772     -2.21349       0.34027
 C      2.43364     -0.31767      -0.48885
 H      1.85335     -0.50750      -1.38863
 C     -1.56544      0.14737       1.35102
 H     -2.22552      0.13438       0.47305
 C      1.96136      0.49108       0.55783
 C     -3.33981      0.71380       3.59702
 H     -4.34795      0.92014       3.97559
 C      4.03965      0.33156       1.71417
 H      4.66416      0.58682       2.56543
 C      1.52327     -3.08877       1.97873
 H      1.88253     -2.05364       1.96926
 H      0.83019     -3.18543       2.82329
 C     -1.39021     -2.75819      -1.23202
 H     -1.86183     -3.71217      -0.94903
 C      1.47653      3.32642      -0.17982
 H      1.97673      3.13581       0.77862
 C     -0.92553      0.43970       4.21156
 H     -0.19727      0.44123       5.03066
 C     -1.52980      1.51913       2.01202
 C     -0.39065     -3.02198      -2.36933
 H      0.08984     -2.07735      -2.65419
 H      0.39774     -3.70766      -2.04422
 C     -0.54681      1.52483       3.19591
 H      0.46916      1.34925       2.82921
 H     -0.56378      2.51711       3.66274
 C     -2.96100      1.78544       2.56657
 H     -2.96583      2.78525       3.02001
 H     -3.67493      1.78926       1.73385
 C     -3.32448     -0.65720       2.91108
 H     -4.04973     -0.68654       2.08850
 H     -3.58838     -1.45108       3.62114
 C      4.51257     -0.54416       0.73163
 H      5.51484     -0.95334       0.81215
 C     -1.90678     -0.95988       2.34990
 C     -3.23508     -2.37536      -2.90230
 H     -3.76391     -3.28555      -2.58839
 H     -3.99606     -1.66319      -3.24235
 C      0.77542     -3.40390       0.67340
 H      1.46688     -3.25971      -0.16759
 C     -2.33350      0.71977       4.75942
 H     -2.61054     -0.04513       5.49531
 H     -2.35150      1.69184       5.26757
 C     -0.72464      1.92105      -1.82314
 H     -1.65188      1.39933      -1.54470
 C     -2.49445     -1.79128      -1.69005
 H     -2.03645     -0.83121      -1.95847
 H     -3.20509     -1.59647      -0.87902
 C     -0.89714     -0.92608       3.51206
 H      0.11116     -1.11899       3.12243
 H     -1.14111     -1.72864       4.21835
 C      2.75470      0.87539       1.63264
 H      2.39498      1.53749       2.41124
 C     -1.16682      2.60664       0.99774
 H     -0.83081      3.51081       1.50993
 H     -2.03393      2.86835       0.37973
 C      3.71648     -0.87187      -0.36269
 H      4.09384     -1.51110      -1.15527
 C     -1.09200      3.31206      -2.38109
 H     -1.62079      3.90626      -1.62889
 H     -0.17399      3.84565      -2.64744
 C     -1.12898     -3.61717      -3.57801
 H     -1.53094     -4.59987      -3.29528
 H     -0.41686     -3.78479      -4.39433
 C     -2.27294     -2.71152      -4.04821
 H     -1.85154     -1.78192      -4.45032
 H     -2.82088     -3.19336      -4.86641
 C      2.20423     -5.51465       2.17476
 H      3.05196     -6.20050       2.28745
 H      1.54296     -5.67520       3.03780
 C      0.26739     -4.86179       0.66304
 H     -0.47329     -4.99150       1.46243
 H     -0.22730     -5.09242      -0.28536
 C      0.00966      1.06929      -2.87059
 H      0.18427      0.06654      -2.46639
 H      0.98499      1.51119      -3.09937
 C     -1.88902     -2.31634       1.63504
 H     -2.84303     -2.50994       1.13286
 H     -1.69661     -3.14690       2.32060
 C      2.49853      3.13298      -1.31499
 H      2.84205      2.09597      -1.35981
 H      2.01280      3.35983      -2.27145
 C      2.69286     -4.06204       2.17754
 H      3.20287     -3.82927       3.11958
 H      3.42454     -3.92031       1.37029
 C      0.98461      4.79053      -0.14284
 H      0.49829      5.05215      -1.08633
 H      0.25778      4.94386       0.65907
 C      1.44015     -5.83105       0.88505
 H      1.05404     -6.85695       0.90817
 H      2.12566     -5.76299       0.02916
 C     -1.95388      3.15628      -3.64290
 H     -2.89839      2.65973      -3.38202
 H     -2.20485      4.15239      -4.02528
 C     -0.82863      0.96280      -4.15281
 H     -0.26946      0.38838      -4.90005
 H     -1.74340      0.39851      -3.93077
 C     -1.21552      2.33770      -4.70595
 H     -1.84186      2.21923      -5.59754
 H     -0.31110      2.87937      -5.01571
 C      2.19191      5.71798       0.07649
 H      2.63742      5.50223       1.05751
 H      1.84145      6.75634       0.10216
 C      3.69505      4.07299      -1.11160
 H      4.40343      3.94027      -1.93745
 H      4.21827      3.78903      -0.18790
 C      3.24722      5.53542      -1.01930
 H      2.82114      5.84405      -1.98419
 H      4.10945      6.18417      -0.82586

111
TS(C --> 1), THF, -3834.824459
Ni      0.08373     -0.16568       0.09959
 P     -0.11277      1.92803      -0.32142
 P     -0.00700     -2.38937       0.24957
 C      1.93882     -0.24351      -1.43873
 H      1.26253     -0.32670      -2.28890
 C     -1.70705     -0.21046       0.89741
 H     -2.36259     -0.46567       0.04504
 C      1.79698      0.83243      -0.52910
 C     -3.79908      0.02512       2.94986
 H     -4.85498     -0.02344       3.24806
 C      3.78869     -0.04140       0.62879
 H      4.50302      0.03950       1.44571
 C      1.88010     -3.05236       2.20019
 H      2.17718     -1.99946       2.13001
 H      1.07998     -3.11162       2.95049
 C     -0.62320     -3.22895      -1.30299
 H     -1.03703     -4.19874      -0.98942
 C      0.77183      3.36078       0.54143
 H      1.23650      2.88339       1.41393
 C     -1.45909      0.46414       3.74426
 H     -0.83869      0.73034       4.61046
 C     -2.14197      1.16862       1.41455
 C      0.49034     -3.48209      -2.33091
 H      0.93097     -2.52155      -2.62107
 H      1.29238     -4.08561      -1.89206
 C     -1.30305      1.53408       2.65405
 H     -0.24632      1.60544       2.36152
 H     -1.61439      2.51304       3.04402
 C     -3.62524      1.09184       1.85184
 H     -3.95956      2.06940       2.22844
 H     -4.24813      0.84534       0.98019
 C     -3.35143     -1.34674       2.42011
 H     -3.96806     -1.64263       1.55963
 H     -3.48804     -2.11079       3.20020
 C      3.96276     -1.02772      -0.35862
 H      4.80772     -1.70968      -0.30862
 C     -1.87026     -1.29445       1.97940
 C     -2.30394     -3.09180      -3.20269
 H     -2.77197     -4.04548      -2.91917
 H     -3.08962     -2.46900      -3.64857
 C      1.33548     -3.53171       0.84431
 H      2.13827     -3.42006       0.10243
 C     -2.93543      0.39341       4.16897
 H     -3.06743     -0.35511       4.96254
 H     -3.25202      1.36335       4.57649
 C     -0.41635      2.38835      -2.12119
 H     -1.09263      1.57828      -2.43726
 C     -1.75606     -2.40723      -1.94306
 H     -1.36617     -1.41185      -2.20108
 H     -2.56680     -2.25166      -1.22296
 C     -1.00787     -0.89674       3.19005
 H      0.04227     -0.83540       2.86708
 H     -1.07464     -1.66904       3.97032
 C      2.70356      0.82730       0.56253
 H      2.58966      1.55458       1.36364
 C     -1.93031      2.15747       0.27275
 H     -2.24078      3.17579       0.52761
 H     -2.54161      1.83132      -0.58215
 C      3.02467     -1.14677      -1.37048
 H      3.11296     -1.94179      -2.10675
 C     -1.19373      3.71504      -2.27329
 H     -2.03803      3.76439      -1.58152
 H     -0.52557      4.54990      -2.02673
 C     -0.05917     -4.17649      -3.58558
 H     -0.43991     -5.17100      -3.31183
 H      0.75294     -4.33123      -4.30700
 C     -1.19020     -3.35957      -4.22114
 H     -0.78753     -2.39923      -4.57538
 H     -1.59203     -3.88244      -5.09793
 C      2.67511     -5.39865       2.72228
 H      3.54197     -6.00584       3.01160
 H      1.91234     -5.53749       3.50226
 C      0.93468     -5.01402       0.91448
 H      0.09837     -5.12923       1.61756
 H      0.58351     -5.36286      -0.06240
 C      0.77267      2.40572      -3.09725
 H      1.36650      1.49707      -3.00924
 H      1.43449      3.24267      -2.84956
 C     -1.43122     -2.65374       1.41252
 H     -2.25086     -3.10009       0.83561
 H     -1.17069     -3.36259       2.20740
 C      1.89855      3.99655      -0.29457
 H      2.54062      3.21835      -0.71286
 H      1.45438      4.54144      -1.13683
 C      3.06308     -3.91608       2.65734
 H      3.41920     -3.57259       3.63677
 H      3.89537     -3.78879       1.95056
 C     -0.13396      4.47501       1.09672
 H     -0.62958      4.99836       0.26917
 H     -0.91813      4.05496       1.72801
 C      2.11495     -5.88154       1.37897
 H      1.79891     -6.92996       1.45227
 H      2.90825     -5.83828       0.61899
 C     -1.70119      3.88658      -3.71281
 H     -2.41697      3.08219      -3.93581
 H     -2.24736      4.83454      -3.80101
 C      0.27885      2.56249      -4.54452
 H      1.13725      2.56871      -5.22835
 H     -0.33445      1.68817      -4.80885
 C     -0.55043      3.83908      -4.72295
 H     -0.93753      3.90612      -5.74764
 H      0.09841      4.71324      -4.56777
 C      0.68210      5.47721       1.92911
 H      1.08574      4.95541       2.80913
 H      0.01898      6.26754       2.30373
 C      2.72527      4.98006       0.54532
 H      3.52107      5.41462      -0.07315
 H      3.21690      4.43353       1.36316
 C      1.83905      6.08454       1.13035
 H      1.43115      6.69043       0.30831
 H      2.42904      6.75870       1.76411

21
Fc+, THF, -1651.97420200
  Fe  -0.00014465150779      0.00000287380679     -0.00772260368142
  C   0.91376191528043      1.50377523368607      1.20002971886281
  C   1.88471363997235      0.80926393455029      0.42454659268425
  C   1.54162245946378      0.96220472733543     -0.95777196584514
  C   0.34606279400436      1.75464636890985     -1.02493214954727
  C   -0.03479974683887      2.08370300816159      0.31349511031357
  H   0.86499538389989      1.52610179272762      2.28067321324577
  H   2.71204085789691      0.23170427068840      0.81434052191848
  H   2.07912500054438      0.54398937528934     -1.79760418139594
  H   -0.18299410221639      2.03813267368371     -1.92440155067436
  H   -0.91991336587920      2.63308905163494      0.60513453199836
  C   -0.91382503433598     -1.50377803202922      1.20006517063900
  C   -1.88479825374303     -0.80924902368328      0.42453146909086
  C   -1.54170307606031     -0.96229955376042     -0.95780085599970
  H   -2.71173431955307     -0.23159195128499      0.81495050953299
  C   -0.34622464122561     -1.75488349280320     -1.02478120008238
  C   0.03468736831600     -2.08383484910716      0.31360244241939
  H   -0.86517127428569     -1.52573140138213      2.28072625695067
  H   0.18334922487045     -2.03735588992391     -1.92423002762778
  H   0.91980262931908     -2.63344935578670      0.60467028237485
  H   -2.07885280792168     -0.54443976071300     -1.79801128517702

21
Fc, THF, -1652.14474376
  Fe  -4.75617333288805     -6.84357206370311    -13.65057063178026
  C   -5.97544772081805     -8.12791726272258    -14.65868961223864
  C   -5.13411864527129     -7.41102686696778    -15.57080692387146
  C   -3.77081380814458     -7.68418515669453    -15.22374534454105
  C   -3.76961296545646     -8.56972238660793    -14.09704781796925
  C   -5.13214301297011     -8.84401451204477    -13.74792059315151
  H   -7.05745850518613     -8.10999838443283    -14.64323345638030
  H   -5.46949608457663     -6.75692451633440    -16.36514137762943
  H   -2.89606418311342     -7.27212394019914    -15.70988823091003
  H   -2.89369735282580     -8.94414177761869    -13.58335226382762
  H   -5.46545318935658     -9.46177797693085    -12.92414107694513
  C   -5.97538634161620     -5.55915254544058    -12.64254270796273
  C   -5.13417372534793     -6.27608645248375    -11.73035434579191
  C   -3.77082656888979     -6.00293711537942    -12.07723568796793
  H   -5.46922368507111     -6.93012133011963    -10.93579123033606
  C   -3.76948140283774     -5.11745237838854    -13.20397985936395
  C   -5.13195305757541     -4.84310647820272    -13.55329947591555
  H   -7.05741297924201     -5.57680404597456    -12.65761946043557
  H   -2.89360618289660     -4.74260579153388    -13.71748264394685
  H   -5.46556297490539     -4.22519195035429    -14.37680851644684
  H   -2.89605428101074     -6.41461706786601    -11.59084874258792
