15
Tert-butylisocyanide
C         -2.36231        0.00011        0.00012
N         -1.18475        0.00027        0.00030
C          0.25651        0.00001       -0.00001
C          0.73478       -0.46914        1.38343
C          0.73421       -0.96376       -1.09807
C          0.73479        1.43264       -0.28566
H          0.37073        0.20254        2.16493
H          0.37040       -1.47748        1.59530
H          1.82805       -0.47887        1.41152
H          0.36959       -0.64315       -2.07719
H          1.82747       -0.98348       -1.12087
H          0.36996       -1.97626       -0.90684
H          1.82806        1.46175       -0.29167
H          0.37041        1.77357       -1.25798
H          0.37073        2.12035        0.48176

38
Ketenimine
N         -2.15716        0.02389       -0.86933
C         -3.29695       -0.01156        0.09195
C         -4.05657       -1.31309       -0.19389
C         -2.82497        0.04054        1.54896
C         -4.16850        1.20596       -0.24067
H         -4.35602       -1.35929       -1.24402
H         -3.42894       -2.18287        0.02208
H         -4.95344       -1.37065        0.43035
H         -2.24351        0.94777        1.73783
H         -3.68556        0.03544        2.22418
H         -2.19524       -0.82044        1.79184
H         -5.06776        1.20793        0.38269
H         -3.61931        2.13418       -0.05803
H         -4.46922        1.18508       -1.29126
C         -0.98176        0.00241       -0.54707
C          0.32401       -0.00097       -0.28870
C          1.03216       -1.29875       -0.17173
C          0.36779       -2.44886        0.28618
C          2.38009       -1.41739       -0.54962
C          1.02257       -3.67536        0.35423
H         -0.67043       -2.37392        0.59523
C          3.03740       -2.64276       -0.46774
H          2.90755       -0.54399       -0.91673
C          2.36382       -3.77895       -0.01767
H          0.48720       -4.55008        0.71157
H          4.07935       -2.71072       -0.76633
H          2.87817       -4.73276        0.04523
C          1.01047        1.30415       -0.11431
C          2.06872        1.44440        0.79863
C          0.59194        2.43791       -0.83003
C          2.68844        2.67819        0.98412
H          2.39852        0.58164        1.36703
C          1.20495        3.67246       -0.63338
H         -0.21659        2.34065       -1.54836
C          2.25984        3.79915        0.27189
H          3.50470        2.76480        1.69528
H          0.86611        4.53550       -1.19891
H          2.74386        4.75967        0.41857

94
Nickelacyclobutane (1)
Ni         0.04744       -0.73241       -0.12485
P          2.09089       -0.00985        0.02448
P         -1.34286        0.98924       -0.16713
C          2.42522       -0.21549        1.80798
C          3.68907       -0.06968        2.39763
C          3.88856       -0.42713        3.72711
C          2.82815       -0.97464        4.45261
C          1.57742       -1.13445        3.86056
C          1.33521       -0.73140        2.53586
C         -0.01140       -0.89854        1.85146
C         -1.09573        0.01168        2.41936
C         -1.47084       -0.05123        3.77374
C         -2.46456        0.76688        4.30323
C         -3.11644        1.69703        3.49107
C         -2.77260        1.77638        2.14708
C         -1.79645        0.92750        1.60501
C          2.47787        1.71905       -0.44868
C          3.27088        2.58521        0.31215
C          3.53898        3.87567       -0.14308
C          3.02122        4.31258       -1.36221
C          2.22083        3.45959       -2.12210
C          1.94404        2.17465       -1.66322
C          3.49072       -0.92587       -0.74353
C          4.01709       -0.54125       -1.98277
C          5.02062       -1.29412       -2.59088
C          5.51443       -2.44098       -1.96870
C          4.99258       -2.83313       -0.73556
C          3.98212       -2.08740       -0.13199
C         -0.98137        2.78737       -0.34363
C         -0.13877        3.37583        0.61328
C          0.21122        4.71830        0.52101
C         -0.27022        5.49954       -0.53161
C         -1.10373        4.92376       -1.48835
C         -1.45918        3.57702       -1.39569
C         -2.87363        0.78566       -1.15192
C         -4.15842        0.63285       -0.62180
C         -5.24778        0.41766       -1.46481
C         -5.07393        0.36108       -2.84682
C         -3.79610        0.50788       -3.38804
C         -2.70441        0.70671       -2.54594
C         -0.48899       -2.36697        1.75132
C         -1.07221       -2.33255        0.34032
C         -0.16814       -2.63058       -0.76845
C         -0.30057       -1.80844       -1.94871
C          0.63457       -1.95476       -3.00751
C          1.67366       -2.85090       -2.91994
C          1.79079       -3.67826       -1.77511
C          0.91263       -3.56210       -0.72539
C         -2.53981       -2.39152        0.17959
C         -3.40957       -2.05817        1.23832
C         -4.79008       -2.19682        1.11722
C         -5.35598       -2.66133       -0.06828
C         -4.51338       -2.99525       -1.13007
C         -3.13436       -2.87312       -1.00565
H          4.52633        0.27486        1.79927
H          4.86728       -0.31551        4.18329
H          2.98210       -1.29781        5.47814
H          0.78836       -1.61057        4.43065
H         -0.98580       -0.76301        4.42931
H         -2.72556        0.68312        5.35432
H         -3.87909        2.35075        3.90287
H         -3.25576        2.50687        1.50587
H          3.66474        2.26194        1.26829
H          4.14926        4.54244        0.45894
H          3.22420        5.32062       -1.71013
H          1.78863        3.80457       -3.05561
H          1.28880        1.52116       -2.23153
H          3.65049        0.35446       -2.47158
H          5.42153       -0.97882       -3.54968
H          6.30086       -3.02296       -2.43956
H          5.36841       -3.72526       -0.24322
H          3.57339       -2.40789        0.81951
H          0.24335        2.77605        1.43269
H          0.86898        5.15328        1.26663
H          0.00472        6.54742       -0.60425
H         -1.49041        5.52435       -2.30679
H         -2.12336        3.14892       -2.13766
H         -4.30741        0.65040        0.44930
H         -6.23482        0.28143       -1.03485
H         -5.92584        0.19092       -3.49796
H         -3.64734        0.45491       -4.46242
H         -1.70710        0.80041       -2.96784
H          0.36995       -3.04053        1.80839
H         -1.20316       -2.68256        2.52219
H         -1.25118       -1.34225       -2.17400
H          0.50518       -1.35560       -3.90513
H          2.59449       -4.40504       -1.72545
H          1.01771       -4.20236        0.14446
H         -3.00950       -1.67250        2.16586
H         -5.42467       -1.93115        1.95822
H         -4.93194       -3.36790       -2.06044
H         -2.50203       -3.18253       -1.82841
H          2.39425       -2.94406       -3.72508
H         -6.43232       -2.76658       -0.16389

94
Nickelacyclobutane no P 
Ni         1.79946        1.07671       -0.14551
P          2.07677       -0.94565        0.59630
P         -3.20296       -0.01174       -1.01130
C          0.96205       -1.67933       -0.64643
C          1.07400       -2.98489       -1.12881
C          0.35831       -3.36909       -2.26185
C         -0.42222       -2.42585       -2.93023
C         -0.54581       -1.12705       -2.43721
C          0.09039       -0.74019       -1.25153
C         -0.05073        0.61555       -0.59989
C         -0.96661        0.67161        0.61360
C         -0.42224        1.05759        1.84981
C         -1.16777        1.12034        3.02075
C         -2.51915        0.78844        2.98829
C         -3.10144        0.43411        1.77496
C         -2.35462        0.38321        0.58581
C          1.44704       -1.41548        2.24440
C          0.35362       -2.27584        2.38805
C         -0.18785       -2.51765        3.64963
C          0.36827       -1.91465        4.77794
C          1.47336       -1.07094        4.64359
C          2.00652       -0.81750        3.38188
C          3.62812       -1.89397        0.39789
C          4.17116       -2.71747        1.38998
C          5.37605       -3.38575        1.16379
C          6.04220       -3.23962       -0.05244
C          5.50201       -2.41986       -1.04691
C          4.30456       -1.74711       -0.82358
C         -4.95590        0.40255       -0.60602
C         -5.33565        1.74802       -0.73294
C         -6.63802        2.15146       -0.44786
C         -7.58949        1.21050       -0.04871
C         -7.22709       -0.13127        0.06820
C         -5.91853       -0.53345       -0.20397
C         -3.23367       -1.85598       -0.97698
C         -2.62020       -2.61085        0.02936
C         -2.56493       -4.00186       -0.06142
C         -3.14035       -4.65967       -1.14778
C         -3.77291       -3.91712       -2.14726
C         -3.80890       -2.52705       -2.06707
C         -0.17657        1.82278       -1.55738
C          1.05049        2.61152       -1.08927
C          2.36763        2.27987       -1.61960
C          3.46669        2.28335       -0.67908
C          4.74468        1.83030       -1.07708
C          4.94992        1.29723       -2.33255
C          3.86614        1.22628       -3.23847
C          2.61212        1.68342       -2.89454
C          0.83794        3.85952       -0.32112
C         -0.31431        4.05952        0.46436
C         -0.52147        5.25024        1.15613
C          0.41017        6.28553        1.08389
C          1.54860        6.11507        0.29407
C          1.75649        4.92631       -0.39855
H          1.75334       -3.68174       -0.64745
H          0.43531       -4.38373       -2.63928
H         -0.95815       -2.70755       -3.83102
H         -1.18162       -0.41768       -2.95364
H          0.63123        1.31128        1.87606
H         -0.68789        1.41149        3.94942
H         -3.11952        0.81287        3.89283
H         -4.15862        0.19632        1.74485
H         -0.08443       -2.73216        1.50766
H         -1.04862       -3.17177        3.75014
H         -0.05859       -2.09803        5.75913
H          1.91005       -0.60145        5.51985
H          2.84856       -0.13886        3.27351
H          3.65355       -2.83906        2.33538
H          5.79041       -4.02419        1.93837
H          6.97888       -3.76070       -0.22588
H          6.01734       -2.30075       -1.99521
H          3.89054       -1.10365       -1.59239
H         -4.60163        2.48177       -1.05590
H         -6.91348        3.19739       -0.54530
H         -8.60748        1.52158        0.16559
H         -7.96255       -0.86821        0.37783
H         -5.64235       -1.57720       -0.10191
H         -2.17664       -2.10572        0.87893
H         -2.07266       -4.57238        0.72127
H         -3.09667       -5.74233       -1.21731
H         -4.22687       -4.42125       -2.99546
H         -4.28062       -1.95384       -2.86108
H         -0.10528        1.52043       -2.60510
H         -1.10308        2.39135       -1.44770
H          3.40188        2.89650        0.21618
H          5.56962        1.90156       -0.37429
H          4.02566        0.81116       -4.22982
H          1.79885        1.62286       -3.60932
H         -1.04914        3.27068        0.55216
H         -1.41809        5.36411        1.75867
H          2.27485        6.91811        0.20492
H          2.63108        4.82616       -1.03127
H          5.93008        0.93776       -2.62772
H          0.24809        7.21293        1.62452

109
Nickelacyclobutane 1-CNtBu
Ni        -0.04963       -0.22443       -0.27156
P         -1.65571        1.28149        0.18571
P          1.97157        0.58978       -0.07072
C         -1.67693        2.18514       -1.40052
C         -2.52865        3.26344       -1.67950
C         -2.37997        3.99817       -2.85095
C         -1.36890        3.64555       -3.74740
C         -0.56324        2.53577       -3.50479
C         -0.72298        1.75041       -2.35048
C          0.00042        0.43160       -2.14026
C          1.40763        0.43256       -2.70453
C          1.69445        0.32131       -4.07413
C          3.01058        0.31657       -4.53406
C          4.07531        0.42706       -3.63522
C          3.81323        0.53383       -2.27186
C          2.49184        0.51704       -1.81719
C         -1.26015        2.51321        1.50531
C         -1.65688        3.85667        1.49575
C         -1.23177        4.72920        2.49655
C         -0.41926        4.26910        3.53383
C         -0.03663        2.92882        3.56689
C         -0.44731        2.06184        2.55577
C         -3.41302        0.89065        0.50556
C         -3.90099        0.80186        1.81681
C         -5.20151        0.36115        2.05709
C         -6.03022        0.00345        0.99277
C         -5.55003        0.08794       -0.31481
C         -4.25166        0.52626       -0.55809
C          2.46415        2.29425        0.41892
C          1.55313        3.32236        0.14241
C          1.85940        4.64487        0.45033
C          3.08722        4.96038        1.03335
C          4.01269        3.94782        1.28756
C          3.70734        2.62254        0.97683
C          3.10149       -0.51887        0.84257
C          3.51120       -1.71592        0.23787
C          4.23244       -2.66171        0.96262
C          4.55648       -2.42751        2.30048
C          4.12821       -1.25050        2.91782
C          3.39244       -0.30821        2.19884
C         -0.85403       -0.76831       -2.62401
C         -0.79413       -1.72596       -1.42549
C         -2.16122       -2.27728       -1.07084
C         -2.70630       -2.30376        0.21864
C         -3.95921       -2.86117        0.47334
C         -4.71500       -3.39824       -0.56586
C         -4.19702       -3.37734       -1.86199
C         -2.93887       -2.83042       -2.10403
C          0.25134       -2.79437       -1.47753
C          1.29468       -2.80702       -2.42481
C          2.27907       -3.79588       -2.42129
C          2.25911       -4.82081       -1.47688
C          1.21478       -4.84702       -0.54760
C          0.23396       -3.86301       -0.55282
H         -3.31819        3.51646       -0.97918
H         -3.03446        4.83895       -3.05881
H         -1.22178        4.22433       -4.65484
H          0.19391        2.26833       -4.23126
H          0.88049        0.20356       -4.78314
H          3.20841        0.21755       -5.59744
H          5.09907        0.41765       -3.99634
H          4.62972        0.59978       -1.55907
H         -2.27316        4.23609        0.69074
H         -1.53365        5.77201        2.46434
H         -0.08333        4.95271        4.30747
H          0.59890        2.56173        4.36737
H         -0.11377        1.03000        2.56096
H         -3.26345        1.08508        2.64879
H         -5.56979        0.30273        3.07737
H         -7.04181       -0.34278        1.18125
H         -6.18248       -0.20205       -1.14777
H         -3.88088        0.57584       -1.57581
H          0.60105        3.08647       -0.31369
H          1.13249        5.42363        0.24419
H          3.32430        5.99016        1.28330
H          4.97672        4.18826        1.72631
H          4.43747        1.84580        1.17369
H          3.24152       -1.92278       -0.79074
H          4.52649       -3.58698        0.47790
H          5.12662       -3.16130        2.86221
H          4.36488       -1.06531        3.96172
H          3.05032        0.59569        2.69232
H         -1.88655       -0.44129       -2.76583
H         -0.52660       -1.19309       -3.58631
H         -2.16095       -1.85436        1.03473
H         -4.35583       -2.84118        1.48396
H         -4.77092       -3.79430       -2.68519
H         -2.54063       -2.83812       -3.11472
H          1.35597       -2.03081       -3.17266
H          3.06549       -3.75907       -3.17081
H          1.15949       -5.65150        0.18165
H         -0.57411       -3.91562        0.16778
H         -5.69696       -3.81985       -0.37249
H          3.02325       -5.59222       -1.47557
N          0.17355       -1.81571        2.23554
C          0.04380       -1.19740        1.24662
C          0.16332       -2.63477        3.41511
C         -1.27825       -3.12822        3.62680
C          1.12355       -3.81256        3.19067
C          0.62680       -1.76632        4.59580
H         -1.95853       -2.28316        3.76570
H         -1.61945       -3.70567        2.76426
H         -1.32223       -3.76319        4.51616
H          2.13563       -3.44943        3.00412
H          1.12948       -4.45293        4.07768
H          0.80868       -4.40160        2.32760
H          0.62533       -2.36021        5.51412
H          1.63850       -1.39583        4.41676
H         -0.04315       -0.91233        4.73155

86
Complex 2
Ni         0.03700        0.61974       -0.69093
P          1.86464       -0.18965        0.10065
P         -1.83889       -0.30816        0.04814
C          2.57924       -0.90229       -1.43777
C          3.92817       -1.16812       -1.68320
C          4.32614       -1.62765       -2.93875
C          3.37620       -1.80972       -3.94585
C          2.02738       -1.54775       -3.69781
C          1.61181       -1.10148       -2.43838
C          0.17273       -0.80614       -2.10019
C         -0.70857       -1.99273       -1.82045
C         -0.50811       -3.23400       -2.44211
C         -1.33907       -4.32020       -2.17116
C         -2.39603       -4.19430       -1.26940
C         -2.60131       -2.97440       -0.62839
C         -1.76201       -1.88461       -0.88384
C          3.24889        0.82798        0.76063
C          4.29984        0.30146        1.52558
C          5.34678        1.12021        1.94949
C          5.36090        2.47373        1.61022
C          4.32247        3.00549        0.84418
C          3.27285        2.18900        0.42539
C          1.80406       -1.61569        1.25492
C          1.63594       -2.91874        0.76577
C          1.43905       -3.98339        1.64503
C          1.42263       -3.76429        3.02345
C          1.58796       -2.46886        3.51820
C          1.76355       -1.40129        2.64084
C         -3.31835        0.56397       -0.60488
C         -4.24204       -0.02250       -1.47773
C         -5.31348        0.72105       -1.97655
C         -5.48090        2.05375       -1.60182
C         -4.56379        2.64819       -0.73169
C         -3.48550        1.91189       -0.24773
C         -2.39015       -0.84887        1.71602
C         -1.64044       -1.84500        2.36210
C         -1.96577       -2.24951        3.65320
C         -3.03785       -1.66025        4.32720
C         -3.78496       -0.66711        3.69470
C         -3.46737       -0.26552        2.39630
C         -0.40909        0.38261       -2.62468
H          4.66547       -0.99104       -0.90653
H          5.37508       -1.82622       -3.13738
H          3.68782       -2.14580       -4.93052
H         -1.47637        0.40409       -2.82972
H          1.29285       -1.67020       -4.48813
H          0.31362       -3.35461       -3.13831
H         -1.15501       -5.27024       -2.66471
H         -3.03981       -5.04124       -1.05284
H         -3.39100       -2.87471        0.10981
H          4.29378       -0.74842        1.79843
H          6.15267        0.69963        2.54378
H          4.32886        4.05771        0.57410
H          2.46028        2.60062       -0.16237
H          1.64648       -3.09911       -0.30292
H          1.30100       -4.98542        1.25026
H          1.56432       -2.28720        4.58843
H          1.86895       -0.39444        3.03259
H         -4.11891       -1.05861       -1.77330
H         -6.01911        0.25569       -2.65858
H         -4.68194        3.68812       -0.44092
H         -2.75388        2.38244        0.40068
H         -0.80888       -2.31024        1.84728
H         -1.37405       -3.02373        4.13118
H         -4.62507       -0.20747        4.20760
H         -4.06614        0.49697        1.91060
H          0.19253        1.02129       -3.26458
H          6.17601        3.10996        1.94173
H         -6.31607        2.62883       -1.99016
H          1.27695       -4.59532        3.70689
H         -3.28915       -1.97426        5.33595
C         -0.05886        2.38682       -0.44208
N         -0.14327        3.54966       -0.24517
C         -0.17820        4.92118        0.16466
C          0.52798        5.76675       -0.90882
C          0.55297        5.03665        1.51412
H          0.02495        5.65990       -1.87330
H          0.51616        6.82216       -0.62130
H          1.56737        5.44766       -1.02400
H          0.05506        4.42486        2.27088
H          1.58628        4.69215        1.42195
H          0.55618        6.07781        1.85036
C         -1.65028        5.34657        0.30509
H         -2.18114        5.20527       -0.63989
H         -2.14867        4.75149        1.07523
H         -1.70923        6.40137        0.58901

109
Complex 5
Ni         0.16501        0.02897        0.45767
P          0.19293        2.26880        0.11606
P          2.05789       -1.09326        0.13979
C          0.72050        2.09032       -1.62529
C          1.40034        3.10094       -2.31526
C          1.90467        2.87117       -3.59411
C          1.72574        1.61989       -4.18247
C          1.05094        0.60943       -3.49783
C          0.52913        0.81638       -2.21308
C         -0.21020       -0.28648       -1.44833
C          0.33605       -1.63150       -1.89192
C         -0.20436       -2.39630       -2.93307
C          0.42561       -3.56150       -3.36624
C          1.63637       -3.96818       -2.80111
C          2.19755       -3.21290       -1.77337
C          1.53460       -2.07599       -1.30471
C          1.32014        3.57020        0.74971
C          0.94907        4.90601        0.94636
C          1.87289        5.82621        1.44582
C          3.17434        5.42425        1.74557
C          3.55050        4.09198        1.55474
C          2.62650        3.16906        1.07352
C         -1.43750        3.10418        0.02030
C         -2.34742        2.88708        1.06432
C         -3.60655        3.48152        1.04198
C         -3.97460        4.29467       -0.02970
C         -3.08180        4.50623       -1.08171
C         -1.81845        3.91517       -1.05800
C          3.78292       -0.59170       -0.25093
C          3.95519        0.56146       -1.03248
C          5.23229        0.98531       -1.39213
C          6.35359        0.26767       -0.97172
C          6.19040       -0.88044       -0.19565
C          4.91229       -1.31223        0.16023
C          2.24126       -2.31545        1.49288
C          1.66910       -3.59319        1.42514
C          1.70667       -4.44134        2.53256
C          2.30966       -4.02607        3.71941
C          2.87641       -2.75210        3.79734
C          2.83739       -1.90144        2.69532
C         -1.72597       -0.08650       -1.59861
C         -2.48580       -0.79190       -0.46016
C         -3.91782       -0.28385       -0.28009
C         -4.42747        0.82142       -0.96765
C         -5.73379        1.26662       -0.74936
C         -6.55531        0.61626        0.16635
C         -6.05959       -0.49193        0.85856
C         -4.76207       -0.93869        0.63253
C         -2.51452       -2.30610       -0.73181
C         -3.31932       -2.79066       -1.77200
C         -3.30501       -4.13767       -2.12468
C         -2.48690       -5.03496       -1.43449
C         -1.70398       -4.56915       -0.38047
C         -1.72271       -3.21903       -0.02950
H          1.56241        4.05916       -1.83198
H          2.43888        3.65693       -4.11953
H          2.12129        1.42189       -5.17429
H          0.94193       -0.36252       -3.96396
H         -1.13389       -2.09355       -3.39791
H         -0.02977       -4.15167       -4.15564
H          2.13079       -4.86890       -3.15133
H          3.13249       -3.52043       -1.31403
H         -0.05921        5.22638        0.70657
H          1.57459        6.85959        1.59658
H          3.89120        6.14288        2.13108
H          4.56123        3.77060        1.78809
H          2.91422        2.13097        0.93666
H         -2.08495        2.21614        1.87348
H         -4.31066        3.28176        1.84283
H         -4.96175        4.74563       -0.05511
H         -3.37009        5.12833       -1.92395
H         -1.13118        4.07058       -1.88302
H          3.09023        1.12753       -1.35644
H          5.34746        1.87948       -1.99697
H          7.34956        0.60178       -1.24628
H          7.05911       -1.44379        0.13220
H          4.79408       -2.20486        0.76499
H          1.18839       -3.91973        0.51114
H          1.25796       -5.42790        2.46631
H          2.33410       -4.68705        4.58007
H          3.34487       -2.41919        4.71855
H          3.27419       -0.90924        2.76496
H         -1.90753        0.98577       -1.52206
H         -2.09664       -0.38944       -2.58605
H         -3.81285        1.36370       -1.67502
H         -6.09911        2.13039       -1.29707
H         -6.68925       -1.01271        1.57448
H         -4.38183       -1.79708        1.17091
H         -3.96235       -2.09862       -2.30760
H         -3.93481       -4.48860       -2.93727
H         -1.07224       -5.25685        0.17511
H         -1.10364       -2.87117        0.78471
H         -7.57069        0.96204        0.33759
H         -2.47064       -6.08529       -1.70966
N         -2.11996       -0.69513        1.93779
C         -1.60841       -0.50768        0.78873
C         -1.36353       -0.60024        3.18216
C         -1.07489       -2.03744        3.64834
C         -0.03347        0.15532        3.01715
C         -2.24479        0.11910        4.21425
H         -0.38714       -2.53330        2.95958
H         -0.61909       -2.04105        4.64402
H         -2.00319       -2.61376        3.68166
H         -0.18378        1.21425        2.81390
H          0.60795        0.07067        3.90061
H          0.54979       -0.33879        2.21305
H         -1.74364        0.17576        5.18632
H         -2.47421        1.13762        3.88546
H         -3.19083       -0.41424        4.33499

109
Complex 6
Ni         0.41172        0.09552       -0.43172
P          0.25894       -2.07898       -0.06543
P         -1.66436        0.83434        0.07411
C         -0.68561       -2.61065       -1.54064
C         -1.05934       -3.93244       -1.81659
C         -1.90267       -4.22552       -2.88582
C         -2.36567       -3.18906       -3.69862
C         -1.94944       -1.87980       -3.47229
C         -1.08844       -1.57181       -2.41153
C         -0.50615       -0.19640       -2.26772
C         -1.33550        1.02126       -2.58635
C         -1.43741        1.53695       -3.87950
C         -2.13586        2.72483       -4.11372
C         -2.73076        3.40393       -3.05301
C         -2.64795        2.89168       -1.75612
C         -1.96403        1.70112       -1.51965
C         -0.59142       -2.72508        1.42601
C         -1.54601       -3.74811        1.43530
C         -2.14847       -4.13879        2.63034
C         -1.81088       -3.51068        3.82918
C         -0.86779       -2.48173        3.82575
C         -0.26368       -2.08427        2.63373
C          1.83502       -3.00040       -0.13289
C          2.33995       -3.49283       -1.34491
C          3.64177       -3.98973       -1.41776
C          4.45446       -4.00317       -0.28440
C          3.95583       -3.51860        0.92776
C          2.65919       -3.01833        1.00483
C         -3.07697       -0.34971        0.14902
C         -3.84112       -0.68406       -0.97551
C         -4.86476       -1.62617       -0.88176
C         -5.15384       -2.23003        0.34112
C         -4.41130       -1.88578        1.47149
C         -3.37774       -0.95848        1.37626
C         -2.12406        1.89483        1.49678
C         -3.30816        2.64280        1.55589
C         -3.62344        3.37472        2.69885
C         -2.78068        3.33445        3.81195
C         -1.63137        2.54493        3.78244
C         -1.30420        1.82894        2.63089
C          0.89246       -0.10510       -2.38279
C          1.85617        1.53351       -0.20410
C          3.17618        1.29819       -0.85911
C          3.91986        2.34923       -1.41897
C          5.18579        2.12570       -1.96382
C          5.74726        0.85092       -1.95955
C          5.02299       -0.20364       -1.39647
C          3.75915        0.01571       -0.86240
C          1.16950        2.84591       -0.35830
C          0.98497        3.43207       -1.62561
C          0.29352        4.62920       -1.77160
C         -0.24984        5.27485       -0.65789
C         -0.07464        4.71110        0.60445
C          0.63919        3.52341        0.75008
H         -0.68500       -4.73589       -1.19063
H         -2.19985       -5.25114       -3.08051
H         -3.03454       -3.40495       -4.52651
H         -2.28318       -1.08402       -4.13020
H         -0.93717        1.02449       -4.69576
H         -2.19332        3.12825       -5.12019
H         -3.24633        4.34317       -3.22811
H         -3.07252        3.45200       -0.93347
H         -1.85623       -4.21706        0.51128
H         -2.89486       -4.92750        2.61993
H         -2.28544       -3.81540        4.75725
H         -0.60694       -1.97753        4.75193
H          0.45417       -1.26582        2.62947
H          1.71514       -3.48730       -2.23137
H          4.01974       -4.36642       -2.36354
H          5.46790       -4.38798       -0.34318
H          4.58236       -3.52115        1.81462
H          2.29294       -2.61638        1.94211
H         -3.64172       -0.20756       -1.92647
H         -5.43913       -1.88129       -1.76728
H         -5.95405       -2.96043        0.41439
H         -4.62286       -2.34996        2.42892
H         -2.79861       -0.71435        2.25963
H         -3.99970        2.63248        0.72115
H         -4.53580        3.96283        2.72806
H         -3.03142        3.90040        4.70405
H         -0.98567        2.48483        4.65331
H         -0.40923        1.21849        2.60590
H          1.48232       -1.00009       -2.55578
H          1.34854        0.81164       -2.73067
H          3.51713        3.35470       -1.40950
H          5.73531        2.96183       -2.38734
H          5.43413       -1.20851       -1.37675
H          3.21657       -0.81768       -0.43674
H          1.37509        2.93561       -2.50622
H          0.15549        5.04671       -2.76414
H         -0.49349        5.19029        1.48441
H          0.76913        3.09891        1.73598
H          6.73100        0.67980       -2.38587
H         -0.80238        6.20194       -0.77569
N          1.84861        0.32776        2.07789
C          1.56446        0.70092        0.91251
C          2.87762        0.95655        2.94292
C          3.84079       -0.18543        3.30783
C          3.66462        2.10933        2.30613
C          2.14424        1.44815        4.20076
H          3.29865       -1.00245        3.79325
H          4.31644       -0.57766        2.40432
H          4.62165        0.16895        3.98868
H          3.00925        2.91567        1.97023
H          4.35646        2.52518        3.04602
H          4.24846        1.76876        1.45020
H          2.85915        1.78746        4.95717
H          1.48167        2.28569        3.96044
H          1.53898        0.64321        4.62882

109
Complex 6-1
Ni        -0.05538       -0.46348       -0.23044
P         -2.14897        0.38380       -0.03871
P          1.50002        1.17282        0.00533
C         -2.23468        1.35055       -1.60617
C         -3.25248        2.27311       -1.87119
C         -3.14737        3.16102       -2.94029
C         -2.00828        3.13216       -3.74635
C         -0.99865        2.20329       -3.50511
C         -1.10221        1.28869       -2.44932
C         -0.05653        0.25140       -2.21597
C          1.35947        0.53913       -2.63071
C          1.80735        0.33605       -3.93953
C          3.14062        0.58159       -4.27509
C          4.03090        1.05247       -3.30879
C          3.59228        1.26751       -2.00205
C          2.26891        0.99033       -1.65789
C         -2.87304        1.59920        1.14896
C         -4.25081        1.69747        1.39288
C         -4.75237        2.68422        2.24166
C         -3.88641        3.58939        2.85589
C         -2.51363        3.49682        2.62425
C         -2.01330        2.50522        1.78427
C         -3.50362       -0.84142       -0.16995
C         -3.90386       -1.52462        0.99027
C         -4.87505       -2.51864        0.92821
C         -5.44909       -2.86149       -0.29933
C         -5.05394       -2.19352       -1.45634
C         -4.09475       -1.18085       -1.39203
C          1.30219        3.02194       -0.00517
C          0.09102        3.59872       -0.40149
C         -0.04142        4.98269       -0.51656
C          1.04114        5.81435       -0.23994
C          2.25983        5.25174        0.14675
C          2.39097        3.86978        0.25866
C          2.83933        0.98172        1.24099
C          3.92336        0.11905        1.04389
C          4.86958       -0.06679        2.05221
C          4.74563        0.59789        3.27033
C          3.66234        1.45430        3.48013
C          2.71645        1.64139        2.47612
C         -0.48534       -1.07882       -2.14245
C          0.72608       -2.32930        0.04080
C         -0.12643       -3.44764       -0.45330
C          0.31200       -4.32066       -1.46371
C         -0.50523       -5.34990       -1.93236
C         -1.78147       -5.53769       -1.40615
C         -2.22514       -4.68715       -0.39014
C         -1.41025       -3.66454        0.07899
C          2.20756       -2.49250       -0.15425
C          2.85630       -2.25503       -1.37362
C          4.22291       -2.49424       -1.51870
C          4.96578       -2.99034       -0.44577
C          4.32848       -3.24182        0.77071
C          2.96527       -2.99094        0.91553
H         -4.10927        2.32857       -1.20832
H         -3.93513        3.88415       -3.12673
H         -1.90283        3.83774       -4.56505
H         -0.11538        2.18970       -4.13354
H          1.11275       -0.03535       -4.68699
H          3.48358        0.40380       -5.28982
H          5.06673        1.24531       -3.57077
H          4.28620        1.62169       -1.24741
H         -4.93380        0.99901        0.92266
H         -5.82176        2.74631        2.42010
H         -4.27847        4.35764        3.51540
H         -1.82883        4.19120        3.10123
H         -0.94658        2.42673        1.62565
H         -3.45544       -1.26984        1.94586
H         -5.17818       -3.03304        1.83510
H         -6.19959       -3.64417       -0.35010
H         -5.49782       -2.45196       -2.41284
H         -3.81287       -0.64604       -2.29270
H         -0.75811        2.97347       -0.62559
H         -0.99558        5.39968       -0.82296
H          0.94063        6.89213       -0.32593
H          3.11191        5.89063        0.35954
H          3.34350        3.44927        0.55994
H          4.03157       -0.41569        0.11041
H          5.69782       -0.74546        1.87768
H          5.48304        0.44912        4.05309
H          3.55157        1.97444        4.42671
H          1.88614        2.31860        2.64718
H         -1.53822       -1.32375       -2.23511
H          0.17721       -1.88316       -2.42344
H          1.30639       -4.20380       -1.87836
H         -0.13568       -6.00758       -2.71438
H         -3.21441       -4.81364        0.03765
H         -1.77122       -3.01688        0.86606
H          2.29987       -1.86195       -2.21358
H          4.70366       -2.28427       -2.46934
H          4.89637       -3.62748        1.61263
H          2.46776       -3.16412        1.86384
H         -2.41939       -6.33468       -1.77612
H          6.02953       -3.17903       -0.55736
N          0.34781       -1.99399        2.44619
C          0.31120       -1.68031        1.23199
C         -0.07986       -1.25716        3.63483
C         -0.59995        0.14908        3.36048
C         -1.18478       -2.10860        4.28406
C          1.14766       -1.20490        4.55997
H          0.14734        0.73759        2.82677
H         -1.49862        0.11314        2.74846
H         -0.84892        0.66445        4.29361
H         -0.82506       -3.12514        4.46337
H         -1.50165       -1.67021        5.23598
H         -2.05643       -2.17101        3.62450
H          0.88948       -0.73326        5.51423
H          1.51567       -2.21581        4.75597
H          1.95231       -0.63163        4.09395

109
Complex 6-eta1(N)
Ni         0.13964        0.12571       -0.02179
P          0.16871       -2.03000       -0.01483
P          2.07782        1.22087       -0.05679
C         -0.59180       -2.31406        1.63760
C         -1.28936       -3.45385        2.04316
C         -1.95909       -3.45603        3.26808
C         -1.92634       -2.32161        4.08222
C         -1.21102       -1.18857        3.68415
C         -0.53513       -1.17596        2.45988
C          0.23424        0.01059        1.94722
C          1.63311        0.16851        2.46208
C          2.02978       -0.31139        3.71817
C          3.33556       -0.14051        4.17474
C          4.27841        0.51800        3.38446
C          3.90734        0.98583        2.12529
C          2.60438        0.79992        1.65061
C         -0.88478       -3.11589       -1.06474
C         -0.42722       -4.18495       -1.84433
C         -1.31266       -4.90276       -2.65183
C         -2.66718       -4.57444       -2.67889
C         -3.13760       -3.52478       -1.88638
C         -2.25424       -2.79997       -1.09239
C          1.79811       -2.86512        0.05146
C          2.40643       -3.17461        1.27557
C          3.71174       -3.66481        1.31210
C          4.41801       -3.88015        0.12779
C          3.82051       -3.57403       -1.09660
C          2.53243       -3.04560       -1.13211
C          1.84873        3.04829       -0.01684
C          2.11475        3.82762        1.11653
C          1.80503        5.18869        1.13226
C          1.23798        5.79702        0.01258
C          0.97416        5.03283       -1.12643
C          1.26609        3.67049       -1.13238
C          3.63220        1.01443       -1.01608
C          4.31597       -0.20615       -0.88849
C          5.43180       -0.47967       -1.67333
C          5.88105        0.45446       -2.61012
C          5.20691        1.66762       -2.74654
C          4.09294        1.94873       -1.95383
C         -0.48974        1.17612        1.55255
H         -1.34164       -4.31775        1.38844
H         -2.51666       -4.33411        3.58021
H         -2.46249       -2.31660        5.02686
H         -0.03860        2.15453        1.69135
H         -1.19186       -0.30206        4.31094
H          1.30717       -0.82647        4.34159
H          3.61680       -0.52476        5.15113
H          5.29618        0.65178        3.73799
H          4.64251        1.46592        1.48738
H          0.61706       -4.47162       -1.81711
H         -0.93975       -5.72722       -3.25266
H         -4.18960       -3.26080       -1.88519
H         -2.62889       -1.98567       -0.48474
H          1.86358       -3.01626        2.20033
H          4.17482       -3.88358        2.26953
H          4.36825       -3.71745       -2.02290
H          2.10133       -2.75348       -2.08460
H          2.55418        3.36456        1.99288
H          2.00899        5.77470        2.02357
H          0.52662        5.49368       -2.00208
H          1.02876        3.07755       -2.00850
H          3.97585       -0.93718       -0.16489
H          5.94724       -1.42756       -1.55221
H          5.55317        2.40496       -3.46527
H          3.59129        2.90470       -2.05811
H         -1.57192        1.18131        1.64419
H         -3.35263       -5.13553       -3.30696
H          1.00110        6.85657        0.02635
H          5.42964       -4.27300        0.15862
H          6.74976        0.23921       -3.22502
C         -3.23514        1.31577       -0.50306
C         -3.44801        2.69776       -0.03512
C         -4.68723        3.09125        0.49114
C         -2.40216        3.63896       -0.08181
C         -4.87555        4.39287        0.95411
H         -5.49803        2.37193        0.53977
C         -2.59518        4.93335        0.38379
H         -1.42849        3.34495       -0.45919
C         -3.83466        5.32002        0.90283
H         -5.84138        4.68113        1.35884
H         -1.76718        5.63479        0.35139
C         -4.16892        0.19560       -0.15832
C         -5.13750       -0.24978       -1.06465
C         -4.03260       -0.46090        1.07423
C         -5.95761       -1.33352       -0.74541
H         -5.23913        0.25503       -2.02026
C         -4.84200       -1.55132        1.38686
H         -3.26831       -0.13893        1.77187
C         -5.80680       -1.98913        0.47759
H         -6.70742       -1.67022       -1.45520
H         -4.69923       -2.06695        2.33080
H         -6.43492       -2.84139        0.71813
H         -3.98427        6.33125        1.26836
N         -1.01475        0.63428       -1.56330
C         -2.11469        0.97104       -1.11378
C         -0.78452        0.57873       -3.06163
C          0.69957        0.32773       -3.31625
C         -1.61517       -0.57979       -3.62445
C         -1.23677        1.91323       -3.66554
H          1.32756        1.13641       -2.94034
H          1.02667       -0.59134       -2.82618
H          0.87093        0.23313       -4.39265
H         -2.67416       -0.45400       -3.38148
H         -1.51002       -0.61295       -4.71306
H         -1.28270       -1.53279       -3.21264
H         -1.05704        1.91728       -4.74435
H         -2.30469        2.07457       -3.49241
H         -0.69216        2.75000       -3.22154

109
Complex 6-eta2(C,N)
Ni        -0.17233        0.10210       -0.95922
P         -2.01333       -0.70316       -0.20988
P          0.63912        1.82715        0.15731
C         -3.42352        0.05811       -1.13970
C         -4.64616       -0.60259       -1.31344
C         -5.66094       -0.04077       -2.08627
C         -5.45943        1.18912       -2.71054
C         -4.24889        1.86002       -2.54113
C         -3.23037        1.31241       -1.75145
C         -1.96402        2.08769       -1.55415
C         -1.88551        2.95290       -0.33717
C         -2.99851        3.74164       -0.00838
C         -2.99103        4.57341        1.10688
C         -1.86385        4.62180        1.92605
C         -0.75730        3.83417        1.62106
C         -0.74715        2.98988        0.50244
C         -2.47189       -2.47984       -0.35226
C         -3.11433       -3.21862        0.64644
C         -3.42211       -4.56500        0.44035
C         -3.09972       -5.18487       -0.76651
C         -2.47670       -4.44804       -1.77712
C         -2.16744       -3.10705       -1.56849
C         -2.39441       -0.29787        1.54003
C         -3.24519        0.75715        1.89307
C         -3.40063        1.11926        3.23134
C         -2.73780        0.41023        4.23482
C         -1.90059       -0.65263        3.88930
C         -1.71192       -0.98960        2.55154
C          1.86676        2.92062       -0.68603
C          2.22553        4.17515       -0.17221
C          3.18197        4.95573       -0.81696
C          3.79607        4.49048       -1.98278
C          3.44418        3.24539       -2.50105
C          2.48211        2.46261       -1.85862
C          1.44023        1.56140        1.77747
C          0.66947        1.33135        2.92506
C          1.28365        1.03254        4.13866
C          2.67435        0.94509        4.22089
C          3.44707        1.14443        3.07504
C          2.83577        1.44756        1.85906
C         -1.01974        2.10738       -2.52234
H         -4.79647       -1.57272       -0.85361
H         -6.60090       -0.56975       -2.21006
H         -6.23668        1.62371       -3.33149
H         -0.15335        2.75379       -2.45719
H         -4.08004        2.81565       -3.02795
H         -3.88194        3.69386       -0.63551
H         -3.86468        5.17521        1.33739
H         -1.84897        5.25944        2.80454
H          0.09965        3.84397        2.28490
H         -3.36202       -2.74917        1.59118
H         -3.91280       -5.12955        1.22782
H         -2.22591       -4.91978       -2.72235
H         -1.67508       -2.53475       -2.34786
H         -3.77827        1.30535        1.12652
H         -4.04686        1.95350        3.48698
H         -1.36759       -1.20935        4.65354
H         -1.02769       -1.78494        2.29368
H          1.75458        4.54488        0.73229
H          3.45027        5.92649       -0.41063
H          3.91785        2.87710       -3.40647
H          2.20027        1.49169       -2.25819
H         -0.40960        1.38976        2.87146
H          0.66890        0.86047        5.01671
H          4.52818        1.05769        3.12285
H          3.44566        1.58962        0.97419
H         -1.13715        1.51441       -3.42192
H         -3.33318       -6.23382       -0.92097
H          4.54381        5.09903       -2.48266
H         -2.86975        0.68725        5.27648
H          3.15267        0.71170        5.16732
C          2.06786       -1.68692       -0.06293
C          1.42582       -2.35421        1.09661
C          1.80417       -2.04951        2.41416
C          0.48897       -3.37946        0.89722
C          1.26326       -2.74305        3.49343
H          2.52708       -1.26178        2.58253
C         -0.04879       -4.08287        1.97653
H          0.19396       -3.63232       -0.11375
C          0.33777       -3.76919        3.28011
H          1.56356       -2.47839        4.50327
H         -0.77213       -4.87024        1.79275
C          3.54134       -1.74170       -0.16928
C          4.27679       -2.77258        0.44548
C          4.26368       -0.74321       -0.85238
C          5.66804       -2.80679        0.37027
H          3.74793       -3.55097        0.98433
C          5.65170       -0.78112       -0.92749
H          3.72185        0.07290       -1.31390
C          6.36753       -1.81477       -0.31724
H          6.20759       -3.61898        0.84981
H          6.17843        0.00950       -1.45512
H          7.45146       -1.84225       -0.37284
H         -0.07831       -4.31613        4.12113
C          1.34107       -1.02604       -0.99940
N          1.39974       -0.56601       -2.21324
C          1.46074       -1.45392       -3.40262
C          2.79751       -1.14609       -4.10034
C          1.38959       -2.94290       -3.04443
C          0.29883       -1.06305       -4.32429
H          2.86301       -0.08059       -4.34093
H          3.63798       -1.40437       -3.45224
H          2.88481       -1.71654       -5.03137
H          0.46086       -3.17551       -2.51768
H          1.43077       -3.54884       -3.95510
H          2.22189       -3.23163       -2.39894
H          0.32053       -1.64889       -5.24900
H         -0.66311       -1.22920       -3.82912
H          0.36563       -0.00231       -4.58342

109
TS1
Ni        -0.02139        0.07982        0.11476
P         -2.15732        0.36734        0.10426
P          0.89518       -1.84143       -0.16067
C         -2.56098        0.08679        1.86009
C         -3.83774        0.22262        2.41684
C         -4.08814       -0.21237        3.71536
C         -3.04915       -0.79331        4.44423
C         -1.76222       -0.87265        3.91412
C         -1.46642       -0.38492        2.62946
C         -0.08345       -0.30245        2.02573
C          0.91622       -1.34046        2.49505
C          1.36262       -1.46228        3.82047
C          2.33489       -2.39997        4.16947
C          2.88533       -3.24234        3.20090
C          2.46951       -3.12846        1.87620
C          1.51160       -2.17318        1.52914
C         -3.05834       -0.92797       -0.84624
C         -4.31047       -1.43103       -0.47290
C         -4.91596       -2.43866       -1.22179
C         -4.28381       -2.94753       -2.35771
C         -3.04167       -2.44539       -2.74230
C         -2.43084       -1.44748       -1.98608
C         -3.04177        1.89891       -0.36490
C         -3.43174        2.10436       -1.69661
C         -3.96225        3.32936       -2.09646
C         -4.11947        4.36244       -1.17022
C         -3.74394        4.16215        0.15859
C         -3.20304        2.94121        0.55885
C         -0.17425       -3.31100       -0.44448
C         -1.35022       -3.38136        0.31978
C         -2.22337       -4.45354        0.17776
C         -1.93791       -5.47418       -0.73178
C         -0.76286       -5.42345       -1.47864
C          0.12072       -4.35175       -1.33106
C          2.29330       -1.98584       -1.32176
C          3.60480       -1.71651       -0.91115
C          4.63235       -1.63047       -1.84955
C          4.36827       -1.81110       -3.20650
C          3.06082       -2.06618       -3.62671
C          2.03011       -2.14197       -2.69342
C          0.48399        1.15337        2.08452
C          1.31713        1.67344        0.80181
C          1.12047        3.18215        0.83899
C          2.03339        3.99024        1.52931
C          1.82490        5.36456        1.65654
C          0.69571        5.96085        1.09824
C         -0.22439        5.16532        0.41385
C         -0.01061        3.79593        0.28566
C          2.79147        1.30383        0.83259
C          3.37978        0.55265        1.85892
C          4.74737        0.26621        1.86584
C          5.57138        0.73486        0.84653
C          5.00820        1.50868       -0.17139
C          3.64779        1.79519       -0.17255
H         -4.63709        0.65792        1.82479
H         -5.08149       -0.12290        4.14354
H         -3.23508       -1.17037        5.44584
H         -0.98005       -1.31325        4.51705
H          0.98817       -0.78238        4.57861
H          2.67143       -2.46668        5.19994
H          3.63921       -3.97341        3.47609
H          2.90182       -3.76404        1.10952
H         -4.80351       -1.05862        0.41680
H         -5.88092       -2.83093       -0.91465
H         -4.75385       -3.73910       -2.93320
H         -2.53443       -2.84819       -3.61320
H         -1.44510       -1.08728       -2.25319
H         -3.32614        1.30078       -2.41817
H         -4.25761        3.47556       -3.13099
H         -4.53424        5.31588       -1.48222
H         -3.86208        4.95982        0.88546
H         -2.89417        2.80007        1.58867
H         -1.58813       -2.58681        1.01752
H         -3.13581       -4.48197        0.76415
H         -2.62622       -6.30512       -0.85289
H         -0.52487       -6.22118       -2.17620
H          1.03877       -4.33474       -1.90612
H          3.82291       -1.53887        0.13395
H          5.63813       -1.40403       -1.51148
H          5.17070       -1.74176       -3.93441
H          2.84126       -2.19418       -4.68238
H          1.01409       -2.31654       -3.03216
H         -0.35687        1.83772        2.19714
H          1.12287        1.31988        2.96593
H          2.91694        3.54187        1.96917
H          2.55034        5.96707        2.19585
H         -1.11240        5.60557       -0.02972
H         -0.72727        3.19906       -0.25911
H          2.78442        0.17628        2.67351
H          5.15744       -0.32659        2.67834
H          5.63420        1.89720       -0.96964
H          3.22560        2.40402       -0.96035
H          0.53489        7.03067        1.19352
H          6.63500        0.51465        0.84967
N          1.16928        2.00118       -1.82923
C          0.74708        1.25176       -0.94977
C          0.86392        1.97377       -3.26434
C          0.24814        3.34277       -3.59438
C          2.20199        1.79268       -3.99607
C         -0.11030        0.85576       -3.64974
H         -0.70567        3.46667       -3.07248
H          0.91670        4.14572       -3.27365
H          0.07135        3.43538       -4.67122
H          2.65712        0.83514       -3.72853
H          2.05277        1.81956       -5.08073
H          2.89589        2.59192       -3.72059
H         -0.30778        0.87553       -4.72632
H          0.30560       -0.12013       -3.38968
H         -1.05854        0.97895       -3.12232

109
TS2
Ni        -0.02634       -0.07120       -0.11385
P         -2.08101        0.66670       -0.02699
P          1.72817        1.15677        0.07890
C         -2.21282        1.37002       -1.71806
C         -3.29845        2.13039       -2.16135
C         -3.25378        2.77667       -3.39420
C         -2.10616        2.65667       -4.17922
C         -1.03490        1.87111       -3.75861
C         -1.06956        1.18306       -2.53420
C          0.05285        0.31664       -2.04395
C          1.44831        0.60148       -2.55246
C          1.85510        0.39350       -3.87696
C          3.18881        0.57167       -4.25107
C          4.13950        0.96395       -3.30672
C          3.75472        1.17180       -1.98257
C          2.42491        0.97460       -1.60991
C         -2.61042        2.02397        1.09471
C         -3.95634        2.39662        1.23609
C         -4.31192        3.46323        2.05851
C         -3.32835        4.16898        2.75538
C         -1.99080        3.79483        2.63531
C         -1.63626        2.72429        1.81551
C         -3.49823       -0.48568        0.09049
C         -3.93954       -0.90287        1.35685
C         -4.94540       -1.85791        1.47593
C         -5.52300       -2.41450        0.33172
C         -5.08786       -2.00859       -0.92862
C         -4.08311       -1.04865       -1.05027
C          1.59912        2.99708        0.14731
C          0.45706        3.59440       -0.40405
C          0.34199        4.98096       -0.47109
C          1.36921        5.79287        0.00996
C          2.51815        5.20836        0.54435
C          2.63747        3.82014        0.60555
C          3.04934        0.74028        1.26964
C          3.93931       -0.30845        0.99967
C          4.83253       -0.74378        1.97670
C          4.85063       -0.14271        3.23546
C          3.95957        0.89412        3.51738
C          3.05965        1.32690        2.54564
C         -0.24289       -1.14261       -1.92650
C          0.31290       -2.18082       -0.35472
C         -0.64224       -3.32635       -0.60464
C         -0.34407       -4.27791       -1.59243
C         -1.20630       -5.34177       -1.84781
C         -2.38733       -5.47831       -1.11776
C         -2.69140       -4.54015       -0.13225
C         -1.82999       -3.47458        0.12066
C          1.76950       -2.61301       -0.51711
C          2.59518       -2.31575       -1.60656
C          3.90925       -2.78813       -1.66743
C          4.42423       -3.57603       -0.64130
C          3.60507       -3.89465        0.44442
C          2.29671       -3.42490        0.50212
H         -4.16350        2.25477       -1.51847
H         -4.08823        3.38714       -3.72443
H         -2.04260        3.17767       -5.13028
H         -0.15613        1.80124       -4.38682
H          1.13319        0.05019       -4.61174
H          3.48778        0.39376       -5.27981
H          5.17596        1.09974       -3.60007
H          4.48906        1.46119       -1.23748
H         -4.72848        1.83773        0.71814
H         -5.35667        3.74177        2.15879
H         -3.60685        5.00012        3.39622
H         -1.22032        4.33114        3.18037
H         -0.59956        2.42636        1.73486
H         -3.49830       -0.47291        2.25022
H         -5.27862       -2.16853        2.46156
H         -6.30606       -3.16066        0.42460
H         -5.52891       -2.43983       -1.82189
H         -3.75712       -0.73024       -2.03433
H         -0.34676        2.97599       -0.78112
H         -0.55523        5.42183       -0.89406
H          1.27798        6.87390       -0.03505
H          3.32756        5.83294        0.91065
H          3.54033        3.37920        1.01215
H          3.92606       -0.79780        0.03474
H          5.50511       -1.56434        1.74889
H          5.54592       -0.48546        3.99550
H          3.95660        1.36012        4.49803
H          2.36277        2.12465        2.78044
H         -1.29675       -1.39824       -2.00174
H          0.32835       -1.79099       -2.58541
H          0.58183       -4.19461       -2.15135
H         -0.94967       -6.06813       -2.61359
H         -3.60485       -4.62851        0.44622
H         -2.07933       -2.75910        0.88897
H          2.24727       -1.69619       -2.41661
H          4.52495       -2.52266       -2.52147
H          3.98719       -4.51098        1.25307
H          1.66712       -3.65652        1.35310
H         -3.05915       -6.30928       -1.31158
H          5.44623       -3.94070       -0.68675
N          0.11573       -2.11690        2.09580
C          0.11046       -1.50700        0.99409
C         -0.04145       -1.50049        3.41976
C         -0.35130       -0.00180        3.40825
C         -1.18752       -2.26368        4.10473
C          1.27983       -1.75856        4.16309
H          0.44375        0.55644        2.91190
H         -1.28311        0.20392        2.88011
H         -0.45045        0.37222        4.43262
H         -0.98560       -3.33809        4.09093
H         -1.30861       -1.93789        5.14328
H         -2.13053       -2.09208        3.57557
H          1.22446       -1.38979        5.19325
H          1.49650       -2.83042        4.18696
H          2.10564       -1.25394        3.65637

94
Complex 7
Ni         0.28075        0.13961       -0.75639
P          1.69224       -0.89084        0.45608
P         -2.05089       -0.07693       -0.39641
C          2.25176       -2.24486       -0.63623
C          3.43533       -2.97718       -0.49796
C          3.81366       -3.86839       -1.49999
C          3.02346       -4.00105       -2.64517
C          1.84142       -3.27130       -2.77692
C          1.42728       -2.40197       -1.75953
C          0.14400       -1.61482       -1.81423
C         -1.11497       -2.40026       -1.58802
C         -1.20627       -3.76750       -1.89932
C         -2.39619       -4.47203       -1.73057
C         -3.53551       -3.83100       -1.24409
C         -3.45710       -2.48491       -0.89865
C         -2.25873       -1.77618       -1.04517
C          3.29163       -0.14500        0.95726
C          3.68955        0.09731        2.27660
C          4.91385        0.71364        2.54324
C          5.75659        1.08676        1.49835
C          5.37257        0.83629        0.17969
C          4.15102        0.22957       -0.08868
C          1.01005       -1.67511        1.95990
C          0.67777       -3.03682        1.96861
C          0.04590       -3.60028        3.07710
C         -0.25284       -2.81636        4.19264
C          0.06071       -1.45588        4.18547
C          0.67298       -0.88540        3.07213
C         -2.99452        0.97496       -1.56401
C         -3.51617        0.47340       -2.76430
C         -4.13765        1.32584       -3.67826
C         -4.25426        2.68763       -3.40278
C         -3.74154        3.19532       -2.20718
C         -3.11031        2.35007       -1.29824
C         -3.11637       -0.14422        1.10247
C         -2.69400       -0.99853        2.13358
C         -3.38998       -1.05432        3.33724
C         -4.51771       -0.25326        3.53483
C         -4.94717        0.59307        2.51307
C         -4.25387        0.64637        1.30251
C          0.12370       -0.45564       -2.64477
H          4.06702       -2.82497        0.37132
H          4.73199       -4.43920       -1.40251
H          3.33470       -4.66953       -3.44248
H         -0.80890       -0.14181       -3.10496
H          1.24032       -3.36486       -3.67602
H         -0.33631       -4.29059       -2.27550
H         -2.43012       -5.52853       -1.98090
H         -4.46423       -4.37756       -1.11294
H         -4.31970       -1.98172       -0.47364
H          3.06024       -0.20810        3.10307
H          5.20898        0.89308        3.57285
H          6.01642        1.12897       -0.64286
H          3.85614        0.04682       -1.11510
H          0.90590       -3.65071        1.10424
H         -0.21041       -4.65527        3.06940
H         -0.19038       -0.83327        5.03841
H          0.87470        0.18019        3.06001
H         -3.43848       -0.58598       -2.98266
H         -4.53442        0.92139       -4.60490
H         -3.82300        4.25456       -1.98209
H         -2.70771        2.76039       -0.38158
H         -1.81766       -1.62064        1.98892
H         -3.04470       -1.72059        4.12134
H         -5.82739        1.21379        2.65393
H         -4.59847        1.30834        0.51683
H          1.01563       -0.22199       -3.21999
H          6.70718        1.56754        1.70839
H         -4.73917        3.34929       -4.11423
H         -0.73743       -3.25983        5.05696
H         -5.05749       -0.29150        4.47631
C          0.64301        1.88291       -0.38229
C         -0.20149        2.70838        0.48068
C         -0.41249        4.07535        0.18287
C         -0.89547        2.17116        1.58471
C         -1.32391        4.83615        0.90734
H          0.11421        4.51496       -0.65709
C         -1.78881        2.94065        2.32514
H         -0.72842        1.13861        1.85536
C         -2.02183        4.27293        1.98116
H         -1.49240        5.87418        0.63501
H         -2.31770        2.48665        3.15721
C          1.92294        2.50950       -0.74313
C          2.65220        3.29937        0.17119
C          2.46974        2.32017       -2.02715
C          3.87573        3.85987       -0.17876
H          2.25371        3.44801        1.16876
C          3.67633        2.91067       -2.39125
H          1.90856        1.72127       -2.73386
C          4.38718        3.67769       -1.46554
H          4.43226        4.44115        0.55013
H          4.06601        2.77029       -3.39532
H          5.33490        4.12912       -1.74421
H         -2.73273        4.86911        2.54495

94
TS3
Ni        -0.06869        0.35949        0.05937
P         -1.84167       -0.80412       -0.19297
P          1.92582       -0.52996       -0.09200
C         -2.46136       -0.77959        1.54535
C         -3.76943       -1.02746        1.96793
C         -4.12938       -0.80844        3.29698
C         -3.18404       -0.32240        4.20070
C         -1.87519       -0.07936        3.78317
C         -1.49034       -0.32690        2.45903
C         -0.11207       -0.02595        1.91761
C          1.04693       -0.80191        2.48829
C          1.08817       -1.32661        3.78843
C          2.24672       -1.92563        4.28345
C          3.39736       -2.00049        3.49855
C          3.35938       -1.52814        2.18748
C          2.18199       -0.98482        1.66636
C         -1.63403       -2.58865       -0.57178
C         -0.87539       -3.36267        0.31937
C         -0.58429       -4.69133        0.02863
C         -1.04598       -5.26833       -1.15651
C         -1.79418       -4.50463       -2.04978
C         -2.08115       -3.16903       -1.76450
C         -3.26249       -0.28720       -1.22910
C         -4.45812       -1.01508       -1.34231
C         -5.51134       -0.52382       -2.11102
C         -5.38150        0.69795       -2.77653
C         -4.19109        1.41764       -2.68448
C         -3.13400        0.92276       -1.92137
C          2.02488       -2.10153       -1.03915
C          1.27274       -2.17697       -2.21929
C          1.32215       -3.31619       -3.02005
C          2.11311       -4.40040       -2.64243
C          2.85459       -4.33981       -1.46202
C          2.81521       -3.19608       -0.66704
C          3.50854        0.29397       -0.51880
C          4.05528        1.22766        0.37378
C          5.19793        1.94505        0.03443
C          5.80984        1.74528       -1.20430
C          5.26825        0.82471       -2.10108
C          4.12428        0.10220       -1.76171
C          0.16266        1.47735        1.71368
C         -0.12668        2.25045        0.06614
C         -1.39823        3.00467        0.03151
C         -1.55718        4.06336       -0.89017
C         -2.78967        4.68395       -1.07910
C         -3.90288        4.30009       -0.32990
C         -3.75739        3.28204        0.61457
C         -2.53439        2.64631        0.78849
C          1.07349        3.08227       -0.26194
C          1.75600        2.88251       -1.47023
C          2.84978        3.67108       -1.82057
C          3.30445        4.66252       -0.95198
C          2.64181        4.87320        0.25831
C          1.52673        4.10465        0.58793
H         -4.51814       -1.35528        1.25682
H         -5.14952       -0.99168        3.62010
H         -3.46888       -0.11533        5.22784
H         -1.15967        0.34241        4.48146
H          0.21583       -1.26257        4.42559
H          2.25330       -2.31794        5.29614
H          4.30753       -2.43825        3.89645
H          4.24428       -1.58581        1.56161
H         -0.49804       -2.91619        1.23393
H          0.01286       -5.27481        0.72234
H         -0.81298       -6.30376       -1.38483
H         -2.14926       -4.94353       -2.97768
H         -2.65133       -2.57932       -2.47325
H         -4.55747       -1.97717       -0.85015
H         -6.43194       -1.09409       -2.19309
H         -6.20657        1.08229       -3.36892
H         -4.08211        2.36985       -3.19291
H         -2.20885        1.48012       -1.83814
H          0.63149       -1.34446       -2.49224
H          0.72546       -3.36426       -3.92509
H          2.14230       -5.29384       -3.25873
H          3.46413       -5.18569       -1.15798
H          3.38712       -3.16563        0.25208
H          3.58117        1.39678        1.33458
H          5.60365        2.67014        0.73276
H          6.69982        2.30757       -1.46996
H          5.73949        0.66254       -3.06616
H          3.71213       -0.61669       -2.46232
H         -0.53007        2.08236        2.29558
H          1.18897        1.74655        1.95062
H         -0.70591        4.37711       -1.48350
H         -2.87603        5.48172       -1.81198
H         -4.60696        2.96725        1.21380
H         -2.46937        1.84446        1.51181
H          1.41730        2.08568       -2.12357
H          3.36757        3.48650       -2.75630
H          2.98507        5.64674        0.93968
H          0.99298        4.29720        1.51431
H         -4.86178        4.78806       -0.47375
H          4.17082        5.26292       -1.21283

109
TS4
Ni         0.32610       -0.67726       -0.05059
P         -1.33851        0.56018       -0.88115
P          2.19250        0.45824        0.13088
C         -0.60127        0.50035       -2.57215
C         -1.06780        1.34609       -3.58798
C         -0.50367        1.32925       -4.85798
C          0.53885        0.44100       -5.12570
C          1.00238       -0.40971       -4.12761
C          0.45057       -0.41285       -2.83317
C          1.00569       -1.33685       -1.75893
C          2.51138       -1.36655       -1.83619
C          3.23381       -2.23362       -2.66770
C          4.61272       -2.09056       -2.82036
C          5.29471       -1.06431       -2.16083
C          4.59762       -0.21693       -1.30081
C          3.22618       -0.40322       -1.10258
C         -1.61642        2.36417       -0.58957
C         -2.65741        3.11770       -1.15577
C         -2.78238        4.47884       -0.88000
C         -1.86405        5.11260       -0.03978
C         -0.82912        4.37421        0.53311
C         -0.71852        3.01001        0.26966
C         -3.03698       -0.04882       -1.21947
C         -4.13704        0.40183       -0.47592
C         -5.39713       -0.16981       -0.63904
C         -5.57812       -1.21926       -1.53947
C         -4.49073       -1.68026       -2.28168
C         -3.23583       -1.09636       -2.13029
C          2.43710        2.23049       -0.29043
C          2.07553        2.62628       -1.58917
C          2.11493        3.96805       -1.95326
C          2.51471        4.93601       -1.02903
C          2.88748        4.54880        0.25738
C          2.85155        3.20237        0.62680
C          3.02634        0.25264        1.74894
C          4.23980       -0.42157        1.92235
C          4.80868       -0.53510        3.19129
C          4.17200        0.01478        4.30178
C          2.94817        0.66699        4.14142
C          2.37663        0.77847        2.87697
C          0.29726       -2.69847       -1.63040
C         -0.22796       -2.54827       -0.20614
C         -1.63191       -3.01329        0.03542
C         -2.52723       -2.36427        0.89894
C         -3.81307       -2.85458        1.11168
C         -4.24655       -4.00694        0.45775
C         -3.37547       -4.66341       -0.41154
C         -2.08860       -4.17070       -0.61686
C          0.74706       -2.80775        0.89281
C          2.05551       -3.30429        0.66332
C          2.95721       -3.48708        1.70193
C          2.60465       -3.18059        3.01966
C          1.31842       -2.71296        3.27627
C          0.40144       -2.54859        2.24148
H         -1.86855        2.04408       -3.37368
H         -0.86936        2.00138       -5.62833
H          0.99479        0.41193       -6.11122
H          1.82324       -1.08052       -4.35089
H          2.70881       -3.01410       -3.21115
H          5.15592       -2.76890       -3.47203
H          6.36335       -0.93790       -2.30409
H          5.11985        0.57238       -0.76855
H         -3.38533        2.63532       -1.79910
H         -3.59474        5.04604       -1.32522
H         -1.95873        6.17437        0.16784
H         -0.10316        4.85382        1.18155
H          0.07250        2.43564        0.73085
H         -4.00936        1.21479        0.22775
H         -6.23618        0.20338       -0.05841
H         -6.55549       -1.67602       -1.65961
H         -4.61719       -2.50224       -2.97911
H         -2.40117       -1.45840       -2.71904
H          1.74629        1.88520       -2.30893
H          1.82142        4.25848       -2.95728
H          2.53611        5.98418       -1.31128
H          3.21154        5.29408        0.97821
H          3.14132        2.91164        1.63037
H          4.73417       -0.87545        1.07377
H          5.74938       -1.06457        3.30942
H          4.61747       -0.07625        5.28787
H          2.43183        1.07995        5.00290
H          1.40661        1.24803        2.76291
H         -0.54109       -2.76808       -2.32672
H          0.94277       -3.56872       -1.82038
H         -2.22718       -1.43810        1.37291
H         -4.48783       -2.31884        1.77248
H         -3.69703       -5.56294       -0.92936
H         -1.41803       -4.69893       -1.28803
H          2.37107       -3.54236       -0.34302
H          3.95063       -3.86727        1.47958
H          1.01862       -2.47399        4.29247
H         -0.59885       -2.21424        2.47761
H         -5.25318       -4.38249        0.61534
H          3.32214       -3.29677        3.82477
N         -1.93111        0.97720        2.91141
C         -0.94235        0.54987        2.44464
C         -3.14799        1.51343        3.46956
C         -4.25672        0.46617        3.27435
C         -2.90351        1.77316        4.96492
C         -3.47145        2.82549        2.73707
H         -4.39480        0.23700        2.21653
H         -4.00322       -0.46009        3.79678
H         -5.19714        0.85011        3.67957
H         -2.09336        2.49378        5.10312
H         -3.81211        2.17800        5.41915
H         -2.63831        0.84607        5.47946
H         -4.39803        3.24569        3.13802
H         -2.66671        3.55124        2.87205
H         -3.59127        2.66473        1.66477

109
Complex 8
Ni        -0.28651        0.42826        0.37709
P          1.84770       -0.23490        0.00583
P         -1.52714       -0.69948       -1.01663
C          2.88089        0.36955       -1.39582
C          4.19355        0.82046       -1.21225
C          4.92791        1.36788       -2.26363
C          4.35328        1.46808       -3.52816
C          3.05319        1.00671       -3.73019
C          2.30091        0.45488       -2.68339
C          0.90633        0.01021       -2.98666
C          0.53212       -1.42734       -2.81354
C          1.35756       -2.37568       -3.42898
C          1.01867       -3.72525       -3.45823
C         -0.18212       -4.14074       -2.88937
C         -1.00073       -3.21347       -2.24706
C         -0.64486       -1.86123       -2.15380
C          2.81767        0.21893        1.50602
C          3.11342       -0.72334        2.50109
C          3.70280       -0.32639        3.70262
C          4.00796        1.01566        3.92915
C          3.72398        1.95910        2.93999
C          3.13194        1.56706        1.74249
C          2.19476       -2.05160       -0.07469
C          3.33528       -2.58072       -0.69183
C          3.57011       -3.95493       -0.69075
C          2.67449       -4.82219       -0.06414
C          1.54224       -4.30426        0.56458
C          1.30561       -2.93054        0.55425
C         -2.69999        0.16645       -2.14818
C         -3.46837       -0.55595       -3.07244
C         -4.35842        0.10471       -3.91670
C         -4.49796        1.49323       -3.83872
C         -3.73785        2.21561       -2.91962
C         -2.83814        1.55444       -2.08299
C         -2.72339       -1.72670       -0.05945
C         -2.34160       -2.91390        0.58651
C         -3.20732       -3.56164        1.46520
C         -4.46357       -3.02021        1.74550
C         -4.84363       -1.82669        1.13165
C         -3.98709       -1.18948        0.23446
C          0.06022        0.85438       -3.59705
H          4.64058        0.76146       -0.22699
H          5.94296        1.71285       -2.09129
H          4.91193        1.89383       -4.35611
H         -0.92049        0.53857       -3.92496
H          2.60197        1.06228       -4.71556
H          2.27564       -2.03602       -3.89825
H          1.68229       -4.44164       -3.93187
H         -0.47707       -5.18500       -2.92754
H         -1.91845       -3.55620       -1.78550
H          2.89029       -1.77107        2.33789
H          3.93031       -1.07232        4.45914
H          3.95377        3.00848        3.09735
H          2.91534        2.31143        0.98930
H          4.03784       -1.91687       -1.18323
H          4.45545       -4.34915       -1.18126
H          0.83911       -4.96832        1.05960
H          0.42902       -2.52472        1.04153
H         -3.36151       -1.63434       -3.13732
H         -4.94389       -0.46191       -4.63486
H         -3.83993        3.29417       -2.84846
H         -2.22930        2.10934       -1.38382
H         -1.36431       -3.33888        0.39816
H         -2.89787       -4.49129        1.93462
H         -5.81498       -1.39000        1.34463
H         -4.29730       -0.26055       -0.22961
H          0.33217        1.88979       -3.77480
H          4.46541        1.32260        4.86491
H         -5.19511        2.00643       -4.49445
H          2.85819       -5.89241       -0.06574
H         -5.13613       -3.52250        2.43407
C         -0.56797        2.22649        0.52406
C         -1.86812        2.80809        0.89913
C         -2.22577        4.12489        0.52959
C         -2.86522        2.01994        1.51816
C         -3.51503        4.61196        0.73458
H         -1.48665        4.75207        0.04336
C         -4.14230        2.51411        1.74560
H         -2.61335        1.00992        1.81451
C         -4.48031        3.81131        1.34545
H         -3.76609        5.62059        0.41822
H         -4.88365        1.88270        2.22742
C          0.51390        3.20747        0.35398
C          0.85549        4.12587        1.36855
C          1.29048        3.20748       -0.81983
C          1.96493        4.95791        1.23556
H          0.26272        4.14785        2.27739
C          2.37819        4.06253       -0.96824
H          1.02807        2.50948       -1.60266
C          2.73263        4.93161        0.06771
H          2.23067        5.63353        2.04398
H          2.96462        4.02783       -1.88142
H          3.59582        5.58245       -0.03385
H         -5.48439        4.19149        1.50873
C         -0.54836       -0.43790        1.91910
N         -0.72862       -0.86877        3.00379
C         -0.76784       -1.55163        4.26305
C         -0.21991       -2.97445        4.05409
C          0.11025       -0.76985        5.25448
C         -2.22948       -1.59588        4.73796
H         -0.83934       -3.51514        3.33404
H          0.80442       -2.93819        3.67470
H         -0.22545       -3.52039        5.00219
H         -0.27488        0.24475        5.38522
H          0.11049       -1.27286        6.22628
H          1.13672       -0.70228        4.88631
H         -2.29359       -2.12226        5.69501
H         -2.61652       -0.58200        4.87022
H         -2.85376       -2.11196        4.00471

109
TS5
Ni         0.05944        0.01125        0.15951
P         -1.66743        1.29272       -0.15833
P         -0.27510       -2.07902        0.02175
C         -2.47193        1.11051        1.47119
C         -3.71891        1.65476        1.79766
C         -4.30873        1.37798        3.02856
C         -3.62637        0.56886        3.93960
C         -2.35707        0.07573        3.64275
C         -1.73039        0.35296        2.41446
C         -0.35552       -0.14494        2.05246
C          0.00165       -1.49360        2.63419
C          0.33960       -1.71522        3.97500
C          0.57537       -3.00737        4.44709
C          0.46008       -4.10389        3.58969
C          0.15585       -3.90202        2.24344
C         -0.02569       -2.60189        1.76213
C         -2.72911        0.56224       -1.45860
C         -4.07344        0.21701       -1.29884
C         -4.77483       -0.37052       -2.35186
C         -4.14662       -0.60433       -3.57431
C         -2.80128       -0.26974       -3.73877
C         -2.09022        0.29484       -2.68224
C         -1.77467        3.09787       -0.46747
C         -1.57744        3.98506        0.60162
C         -1.56520        5.36013        0.38753
C         -1.74643        5.87275       -0.89767
C         -1.93577        4.99774       -1.96759
C         -1.94969        3.61931       -1.75600
C         -1.97295       -2.68397       -0.34176
C         -2.95224       -2.47002        0.64204
C         -4.26793       -2.86998        0.42845
C         -4.62906       -3.48421       -0.77133
C         -3.66374       -3.69221       -1.75488
C         -2.34294       -3.29665       -1.54356
C          0.84433       -3.02776       -1.06177
C          1.82647       -3.91769       -0.60840
C          2.70938       -4.51337       -1.50933
C          2.62040       -4.23368       -2.87294
C          1.66519       -3.32395       -3.32965
C          0.80161       -2.70493       -2.42955
C          0.76692        0.88941        2.06426
C          1.83562        1.07060        0.66721
C          1.90612        2.57787        0.50067
C          2.36064        3.37623        1.56546
C          2.41920        4.76399        1.45898
C          2.01291        5.39431        0.28246
C          1.54141        4.61995       -0.77429
C          1.48264        3.23230       -0.66143
C          3.11885        0.38116        1.06146
C          4.34833        1.04909        1.16939
C          5.51705        0.36422        1.50544
C          5.49239       -1.00781        1.74783
C          4.27604       -1.68534        1.65180
C          3.11403       -0.99994        1.31637
H         -4.23327        2.28127        1.07496
H         -5.28927        1.77589        3.27026
H         -4.07828        0.33375        4.89919
H         -1.84467       -0.53491        4.37649
H          0.41846       -0.87006        4.65278
H          0.83696       -3.16151        5.48982
H          0.61756       -5.10978        3.96662
H          0.06953       -4.75017        1.57177
H         -4.56489        0.37988       -0.34700
H         -5.81290       -0.65516       -2.21151
H         -4.69787       -1.06183       -4.39023
H         -2.30093       -0.46470       -4.68274
H         -1.03066        0.51308       -2.78880
H         -1.43450        3.59672        1.60405
H         -1.40567        6.03174        1.22527
H         -1.73701        6.94555       -1.06437
H         -2.08120        5.38763       -2.97086
H         -2.10785        2.94886       -2.59382
H         -2.68689       -1.99221        1.57746
H         -5.01068       -2.69898        1.20192
H         -5.65548       -3.79616       -0.93915
H         -3.93534       -4.16593       -2.69341
H         -1.60244       -3.47904       -2.31283
H          1.91359       -4.13931        0.44799
H          3.46684       -5.19954       -1.14271
H          3.30395       -4.70446       -3.57261
H          1.60886       -3.07640       -4.38520
H          0.10435       -1.95190       -2.78099
H          0.36376        1.88989        2.20293
H          1.50327        0.68615        2.84809
H          2.68020        2.90220        2.48773
H          2.78175        5.35148        2.29760
H          1.19026        5.09304       -1.68499
H          1.09525        2.65137       -1.48677
H          4.40216        2.11385        0.98350
H          6.45180        0.91334        1.57241
H          4.22744       -2.75541        1.83084
H          2.19062       -1.55205        1.23245
H          2.05307        6.47589        0.19647
H          6.40303       -1.53955        2.00547
N          2.00470        0.24338       -1.96356
C          1.42214        0.39082       -0.88374
C          3.33576        0.40895       -2.55702
C          3.13196        0.25572       -4.07468
C          3.96027        1.78175       -2.27121
C          4.24957       -0.72166       -2.05315
H          2.70189       -0.72374       -4.29860
H          2.44703        1.02394       -4.44676
H          4.08449        0.35192       -4.60562
H          4.11211        1.93722       -1.20504
H          4.93403        1.84866       -2.76842
H          3.32784        2.58898       -2.64819
H          5.18580       -0.71771       -2.62215
H          4.48885       -0.60037       -0.99819
H          3.76398       -1.68988       -2.19072

109
TS6
Ni        -0.08425        0.36853       -0.24887
P          1.94170       -0.37937        0.12822
P         -1.49565       -1.39274       -0.07042
C          2.84542       -1.15751       -1.27997
C          4.21001       -0.89108       -1.46533
C          4.89455       -1.35972       -2.58478
C          4.21577       -2.09741       -3.55170
C          2.86177       -2.37703       -3.37750
C          2.16195       -1.92570       -2.24981
C          0.72299       -2.30794       -2.12620
C          0.36834       -3.26981       -1.03711
C          1.07931       -4.47748       -0.99043
C          0.79666       -5.44807       -0.03445
C         -0.20566       -5.21428        0.90548
C         -0.91522       -4.01626        0.87771
C         -0.64281       -3.02821       -0.07943
C          3.09565        0.98397        0.60700
C          4.00416        0.88505        1.66797
C          4.84230        1.95640        1.98509
C          4.79509        3.13201        1.23702
C          3.90390        3.23157        0.16619
C          3.05886        2.16945       -0.14221
C          2.14931       -1.53563        1.53530
C          2.67990       -2.82079        1.40811
C          2.74324       -3.66865        2.51481
C          2.30780       -3.22855        3.76344
C          1.80387       -1.93278        3.90478
C          1.71430       -1.09475        2.79627
C         -2.86037       -1.65500       -1.27220
C         -3.51512       -2.89069       -1.37755
C         -4.57309       -3.04898       -2.27056
C         -4.99000       -1.97311       -3.05903
C         -4.34007       -0.74343       -2.95693
C         -3.27436       -0.58320       -2.07072
C         -2.40436       -1.38073        1.52636
C         -1.67332       -1.46972        2.72063
C         -2.30450       -1.32951        3.95343
C         -3.67779       -1.08199        4.01352
C         -4.41086       -0.98661        2.83037
C         -3.78239       -1.13747        1.59406
C         -0.15874       -1.92379       -3.05988
H          4.73863       -0.29294       -0.73294
H          5.95117       -1.13963       -2.70137
H          4.73399       -2.45654       -4.43549
H         -1.18871       -2.25316       -3.04474
H          2.32374       -2.96111       -4.11714
H          1.86424       -4.64804       -1.72098
H          1.35814       -6.37724       -0.02181
H         -0.43460       -5.95890        1.66164
H         -1.68324       -3.83685        1.62064
H          4.05905       -0.02448        2.25413
H          5.53465        1.86659        2.81695
H          3.85495        4.13704       -0.43081
H          2.36386        2.26344       -0.96598
H          3.03180       -3.16436        0.44358
H          3.13529       -4.67402        2.39694
H          1.47077       -1.57961        4.87627
H          1.30946       -0.09200        2.90097
H         -3.19243       -3.72825       -0.76745
H         -5.07325       -4.00968       -2.35059
H         -4.65895        0.09803       -3.56419
H         -2.74031        0.35617       -2.00288
H         -0.60851       -1.65961        2.68110
H         -1.72143       -1.41018        4.86650
H         -5.47870       -0.79237        2.86563
H         -4.35981       -1.03979        0.68293
H          0.13698       -1.25399       -3.86087
H          5.44806        3.96340        1.48544
H         -5.81754       -2.09708       -3.75141
H          2.36253       -3.88795        4.62412
H         -4.17116       -0.96320        4.97337
C         -1.06738        1.79339       -1.12035
C         -2.34751        2.32800       -0.71860
C         -3.11685        3.14475       -1.59391
C         -2.98216        1.95861        0.49766
C         -4.41267        3.53809       -1.27856
H         -2.69121        3.43245       -2.54963
C         -4.27822        2.35408        0.80400
H         -2.43806        1.34638        1.20592
C         -5.01402        3.15130       -0.07716
H         -4.96401        4.15268       -1.98623
H         -4.71566        2.03072        1.74531
C         -0.15780        2.57573       -1.96993
C         -0.08698        3.98934       -1.97436
C          0.77921        1.89003       -2.78016
C          0.88975        4.66532       -2.69441
H         -0.79699        4.54756       -1.37463
C          1.76615        2.56688       -3.49920
H          0.70620        0.81047       -2.84547
C          1.83327        3.95786       -3.45376
H          0.93267        5.75080       -2.65606
H          2.47931        2.00330       -4.09432
H          2.59686        4.49091       -4.01245
H         -6.02566        3.46183        0.16390
C          0.06317        1.81358        0.72390
N          0.25782        2.56695        1.61638
C          0.05814        3.71920        2.45855
C         -0.41811        4.88033        1.57095
C         -1.01674        3.35607        3.49657
C          1.39738        4.04788        3.13411
H          0.32763        5.10338        0.80411
H         -1.35716        4.61556        1.07862
H         -0.57552        5.77385        2.18274
H         -0.70415        2.49196        4.08952
H         -1.17978        4.20232        4.17057
H         -1.95723        3.11522        2.99541
H          1.28516        4.92341        3.78025
H          1.73792        3.20473        3.74146
H          2.16395        4.25483        2.38367

109
1-CNtBu-triplet
Ni         0.06961        0.15998       -0.15515
P          2.34721       -0.50592       -0.06339
P         -1.77609       -1.07106        0.39758
C          2.32386       -1.89000       -1.23949
C          3.38704       -2.79341       -1.34189
C          3.25676       -3.96232       -2.08852
C          2.03937       -4.21543       -2.72320
C          0.99352       -3.29743       -2.65986
C          1.10557       -2.08376       -1.94788
C          0.02843       -1.04692       -1.87545
C         -1.34713       -1.56693       -2.22507
C         -1.71300       -1.93013       -3.53123
C         -2.96216       -2.47679       -3.81208
C         -3.88186       -2.69021       -2.78197
C         -3.55493       -2.31785       -1.48157
C         -2.31665       -1.72027       -1.21178
C          2.35604       -1.26727        1.60699
C          2.37913       -2.64996        1.82215
C          2.28789       -3.16279        3.11566
C          2.17334       -2.30714        4.20975
C          2.13896       -0.92681        4.00629
C          2.21496       -0.41170        2.71465
C          4.00824        0.24247       -0.26434
C          4.70618        0.81885        0.80678
C          5.88589        1.52750        0.58530
C          6.38748        1.67967       -0.70783
C          5.70466        1.10297       -1.78050
C          4.52911        0.38883       -1.56239
C         -1.35339       -2.59095        1.34456
C         -0.70941       -3.62974        0.65162
C         -0.33966       -4.79949        1.30976
C         -0.59834       -4.95285        2.67185
C         -1.22481       -3.92095        3.37036
C         -1.60041       -2.74911        2.71478
C         -3.16014       -0.30227        1.30888
C         -4.46368       -0.13970        0.82405
C         -5.40910        0.57561        1.55916
C         -5.06973        1.15047        2.78312
C         -3.76449        1.02067        3.26372
C         -2.81656        0.31438        2.52787
C          0.34656        0.28288       -2.61542
C         -0.29595        1.42926       -1.82152
C          0.46420        2.69625       -1.69859
C         -0.16110        3.96488       -1.65539
C          0.56850        5.14023       -1.48746
C          1.95849        5.11165       -1.35560
C          2.60391        3.87362       -1.41640
C          1.87385        2.70504       -1.59181
C         -1.77346        1.58816       -1.99087
C         -2.44686        1.22385       -3.16979
C         -3.82504        1.37900       -3.30400
C         -4.57811        1.94058       -2.27351
C         -3.92874        2.33527       -1.10240
C         -2.55811        2.14597       -0.96222
H          4.30859       -2.59084       -0.80377
H          4.07722       -4.66961       -2.15492
H          1.90557       -5.13199       -3.29165
H          0.07239       -3.52195       -3.18272
H         -0.99869       -1.78293       -4.33616
H         -3.21515       -2.75382       -4.83153
H         -4.84531       -3.14438       -2.99203
H         -4.25843       -2.50184       -0.67695
H          2.44976       -3.32554        0.97923
H          2.28968       -4.23719        3.26415
H          2.09717       -2.71283        5.21391
H          2.03710       -0.25168        4.85101
H          2.14482        0.65941        2.56004
H          4.33633        0.70477        1.81919
H          6.41579        1.96066        1.42860
H          7.30413        2.23569       -0.87784
H          6.08975        1.20485       -2.79064
H          4.01209       -0.06403       -2.40220
H         -0.50594       -3.53152       -0.40677
H          0.15113       -5.59112        0.75129
H         -0.31453       -5.86685        3.18485
H         -1.43243       -4.02862        4.43090
H         -2.10827       -1.97125        3.27194
H         -4.73513       -0.53109       -0.14655
H         -6.41347        0.69252        1.16325
H         -5.80943        1.70521        3.35198
H         -3.48408        1.47492        4.20978
H         -1.79427        0.25717        2.88778
H          1.42765        0.41914       -2.65772
H          0.02484        0.25904       -3.67178
H         -1.23416        4.03303       -1.78136
H          0.04140        6.09101       -1.47344
H          3.68505        3.80784       -1.32882
H          2.41759        1.77547       -1.63251
H         -1.88783        0.80690       -3.99720
H         -4.30911        1.06643       -4.22498
H         -4.49421        2.76334       -0.28070
H         -2.07897        2.42366       -0.03287
H          2.52369        6.02916       -1.22332
H         -5.65127        2.06839       -2.37993
N         -0.07368        2.50225        1.78193
C          0.07904        1.50499        1.18609
C         -0.24873        3.74367        2.48694
C          1.02643        4.57801        2.28940
C         -1.47489        4.45610        1.89349
C         -0.47473        3.41049        3.97046
H          1.89390        4.05547        2.70226
H          1.20288        4.76399        1.22821
H          0.91752        5.53532        2.80745
H         -2.36980        3.83836        2.00878
H         -1.63235        5.40344        2.41696
H         -1.31625        4.65854        0.83266
H         -0.60354        4.33594        4.53831
H         -1.37161        2.79797        4.09221
H          0.38080        2.86623        4.37969

109
Complex 8-triplet
Ni        -0.06551        0.55042        0.36777
P          1.95493        0.14192       -0.64591
P         -1.31153       -1.25170       -0.11450
C          1.90057       -0.71331       -2.27019
C          2.93716       -1.58118       -2.64678
C          2.85293       -2.34884       -3.80344
C          1.71517       -2.25855       -4.60656
C          0.68185       -1.39987       -4.24716
C          0.75428       -0.60713       -3.08886
C         -0.41266        0.27452       -2.77015
C         -1.73647       -0.42948       -2.78865
C         -2.51456       -0.33471       -3.95036
C         -3.64368       -1.13183       -4.13234
C         -3.97929       -2.07996       -3.16800
C         -3.23131       -2.16212       -1.99510
C         -2.15000       -1.30330       -1.75685
C          3.10936       -0.90219        0.33932
C          2.56292       -1.97950        1.05048
C          3.37719       -2.82024        1.80606
C          4.75096       -2.58314        1.88078
C          5.30392       -1.50646        1.18583
C          4.49058       -0.67429        0.41474
C          2.98801        1.62137       -0.96882
C          3.38522        2.40053        0.13080
C          4.12266        3.56494       -0.05783
C          4.46432        3.97716       -1.34922
C          4.07256        3.21089       -2.44529
C          3.34443        2.03433       -2.25714
C         -0.55394       -2.94073       -0.06135
C          0.14405       -3.39812       -1.19074
C          0.89099       -4.57197       -1.14417
C          0.94737       -5.32540        0.02900
C          0.23092       -4.90005        1.14747
C         -0.51321       -3.72005        1.10475
C         -2.60894       -1.38557        1.19052
C         -3.98579       -1.51505        0.99273
C         -4.85245       -1.61772        2.08085
C         -4.36266       -1.59269        3.38390
C         -2.99323       -1.42986        3.59569
C         -2.12860       -1.31528        2.51132
C         -0.29132        1.59944       -2.61800
C         -1.50108        1.99973        0.36573
C         -1.12302        3.34757        0.06251
C         -2.06012        4.40154       -0.17275
C         -1.64453        5.68070       -0.51492
C         -0.28335        5.98900       -0.63894
C          0.66210        4.98265       -0.39717
C          0.25205        3.70699       -0.05037
C         -2.94846        1.75877        0.48763
C         -3.75808        1.50254       -0.63582
C         -5.13524        1.32091       -0.51458
C         -5.74895        1.39816        0.73579
C         -4.96226        1.64640        1.86326
C         -3.58645        1.81787        1.74109
H          3.80794       -1.67437       -2.00808
H          3.66381       -3.01963       -4.06992
H          1.63019       -2.85754       -5.50807
H         -0.20837       -1.34356       -4.86373
H         -2.20634        0.36191       -4.72379
H         -4.23501       -1.03506       -5.03767
H         -4.82171       -2.74711       -3.32173
H         -3.49337       -2.90362       -1.24946
H          1.49838       -2.16120        1.01212
H          2.93158       -3.65911        2.33143
H          5.38656       -3.23145        2.47638
H          6.37141       -1.31437        1.23910
H          4.93123        0.15705       -0.12367
H          3.10339        2.09254        1.13301
H          4.42104        4.15867        0.80072
H          5.03054        4.89143       -1.49696
H          4.33638        3.52399       -3.45087
H          3.05625        1.43482       -3.11395
H          0.11069       -2.83383       -2.11235
H          1.43306       -4.89088       -2.02905
H          1.53457       -6.23772        0.06803
H          0.24466       -5.48943        2.06000
H         -1.06237       -3.40946        1.98473
H         -4.40340       -1.47847       -0.00220
H         -5.91991       -1.69464        1.90096
H         -5.04236       -1.67222        4.22678
H         -2.59794       -1.37640        4.60615
H         -1.07183       -1.14984        2.68673
H          0.67043        2.09633       -2.67111
H         -1.14671        2.22547       -2.40200
H         -3.12001        4.18867       -0.08972
H         -2.38926        6.45320       -0.69175
H          1.72445        5.19597       -0.47984
H          0.98525        2.93849        0.14402
H         -3.29809        1.45469       -1.61603
H         -5.72941        1.12664       -1.40396
H         -5.42389        1.69791        2.84555
H         -2.97882        2.00531        2.62085
H          0.03257        6.99139       -0.91229
H         -6.82209        1.26163        0.83285
N          1.11578        0.61825        3.13823
C          0.65916        0.70165        2.05431
C          1.79921        0.34035        4.36924
C          3.31047        0.46262        4.10679
C          1.33736        1.35795        5.42321
C          1.43874       -1.09375        4.79536
H          3.62540       -0.24071        3.33330
H          3.55978        1.47662        3.78203
H          3.86327        0.24780        5.02612
H          0.25839        1.28342        5.58190
H          1.84598        1.16593        6.37232
H          1.56876        2.37623        5.10057
H          1.94497       -1.34080        5.73312
H          0.35988       -1.18926        4.94660
H          1.75177       -1.80580        4.02835

109
TS7
Ni         0.31473        0.07499       -0.16115
P         -0.00605       -2.12328       -0.25712
P         -1.62278        1.02551        0.40961
C         -1.13917       -2.47564       -1.63444
C         -1.60738       -3.77326       -1.88906
C         -2.65697       -3.99920       -2.77258
C         -3.25343       -2.90271       -3.40362
C         -2.76045       -1.61939       -3.20557
C         -1.65805       -1.36941       -2.35728
C         -1.08032       -0.00786       -2.31016
C         -2.03501        1.14561       -2.31180
C         -2.54801        1.67900       -3.50220
C         -3.50290        2.69514       -3.47825
C         -3.98303        3.17163       -2.25756
C         -3.47050        2.66288       -1.06569
C         -2.46549        1.68880       -1.08303
C         -0.78716       -2.80110        1.26266
C         -2.00574       -3.48887        1.28591
C         -2.55696       -3.91146        2.49512
C         -1.90381       -3.65732        3.69932
C         -0.70094       -2.95101        3.69105
C         -0.15566       -2.51397        2.48637
C          1.42488       -3.22554       -0.58235
C          2.27452       -3.64747        0.45095
C          3.46858       -4.30627        0.16502
C          3.84027       -4.55237       -1.15782
C          2.99911       -4.14288       -2.19340
C          1.80264       -3.48733       -1.90976
C         -2.99224        0.04080        1.16097
C         -3.83735       -0.68025        0.30117
C         -4.85049       -1.48877        0.80932
C         -5.03805       -1.59885        2.18701
C         -4.19700       -0.89677        3.04889
C         -3.18319       -0.08441        2.54283
C         -1.34218        2.41348        1.57526
C         -1.57844        3.76134        1.28846
C         -1.23560        4.75203        2.20908
C         -0.64869        4.41644        3.42641
C         -0.37648        3.07622        3.70991
C         -0.70617        2.08737        2.78817
C          0.29573        0.24263       -2.54133
C          1.48851        1.33795       -1.13047
C          2.86564        1.02465       -1.46488
C          3.80456        2.01031       -1.86904
C          5.12957        1.68582       -2.14013
C          5.57611        0.36390       -2.04413
C          4.66554       -0.63304       -1.67485
C          3.34659       -0.30835       -1.38968
C          1.12970        2.77189       -1.06181
C          0.27220        3.45546       -1.94188
C         -0.01086        4.81209       -1.77666
C          0.56223        5.53821       -0.73525
C          1.41506        4.87924        0.15425
C          1.68670        3.52633       -0.00326
H         -1.15560       -4.60755       -1.36073
H         -3.01820       -5.00659       -2.95257
H         -4.09300       -3.05293       -4.07626
H         -3.21323       -0.79029       -3.73645
H         -2.19192        1.28761       -4.45064
H         -3.88648        3.09932       -4.41028
H         -4.75258        3.93710       -2.23406
H         -3.85213        3.02603       -0.11778
H         -2.54268       -3.67495        0.36542
H         -3.51028       -4.43022        2.49223
H         -2.33772       -3.98880        4.63775
H         -0.19258       -2.72555        4.62406
H          0.75221       -1.92287        2.49515
H          2.00151       -3.46701        1.48378
H          4.11117       -4.62774        0.97946
H          4.77281       -5.06226       -1.37885
H          3.27443       -4.33259       -3.22648
H          1.15636       -3.17385       -2.72253
H         -3.71047       -0.60623       -0.77138
H         -5.49375       -2.03192        0.12311
H         -5.82856       -2.22785        2.58511
H         -4.32833       -0.97776        4.12376
H         -2.55457        0.46438        3.23272
H         -1.97980        4.05422        0.32861
H         -1.41282        5.79302        1.95745
H         -0.38411        5.19121        4.13964
H          0.10716        2.80152        4.64291
H         -0.43955        1.05596        2.99221
H          0.93915       -0.60428       -2.75659
H          0.53649        1.11417       -3.13974
H          3.48056        3.04122       -1.95371
H          5.82093        2.47017       -2.43678
H          4.98138       -1.67023       -1.60530
H          2.66306       -1.08819       -1.08761
H         -0.18483        2.93594       -2.77210
H         -0.68055        5.29990       -2.47969
H          1.85747        5.41916        0.98644
H          2.33431        3.01983        0.70329
H          6.61083        0.11493       -2.25931
H          0.34415        6.59464       -0.61159
N          2.48716        0.17651        1.92307
C          1.49889        0.11970        1.28373
C          3.80892        0.21760        2.48890
C          4.46307       -1.15256        2.24339
C          4.60708        1.32985        1.78940
C          3.67246        0.50370        3.99256
H          3.88656       -1.94667        2.72585
H          4.51497       -1.35948        1.17291
H          5.47582       -1.15569        2.65695
H          4.13143        2.30122        1.94774
H          5.61740        1.36822        2.20769
H          4.67425        1.14419        0.71698
H          4.66298        0.54642        4.45416
H          3.16890        1.46064        4.15496
H          3.09218       -0.28227        4.48419

109
Complex 9
Ni         0.39267        0.06924       -0.16758
P          1.90098       -1.48491       -0.04331
P         -0.61094        1.34589        1.21123
C          1.21350       -2.63821        1.18482
C          1.98383       -3.56373        1.89388
C          1.40655       -4.32188        2.91023
C          0.05804       -4.13297        3.20892
C         -0.71115       -3.21634        2.49085
C         -0.16378       -2.45404        1.44752
C         -0.96638       -1.47808        0.58378
C         -2.15108       -0.86367        1.33227
C         -3.29248       -1.59933        1.69766
C         -4.37612       -0.99482        2.32576
C         -4.36228        0.37432        2.60439
C         -3.24696        1.12613        2.25613
C         -2.16161        0.50551        1.62595
C          3.57967       -1.05543        0.55446
C          4.69085       -1.88205        0.33346
C          5.94588       -1.52053        0.82097
C          6.10615       -0.32744        1.52850
C          5.00827        0.50749        1.74035
C          3.75371        0.14921        1.24938
C          2.24804       -2.46668       -1.54391
C          2.85084       -1.81077       -2.62947
C          3.05010       -2.47947       -3.83293
C          2.64279       -3.80947       -3.96959
C          2.04191       -4.46551       -2.89638
C          1.84407       -3.79852       -1.68583
C          0.13569        1.63757        2.86506
C          1.01134        0.65848        3.35588
C          1.54538        0.76439        4.63895
C          1.20795        1.84859        5.44922
C          0.31941        2.81663        4.97762
C         -0.22081        2.70893        3.69692
C         -1.07081        2.97653        0.53526
C         -2.04558        2.97705       -0.47554
C         -2.34733        4.14918       -1.16199
C         -1.68409        5.33777       -0.84767
C         -0.69643        5.33951        0.13843
C         -0.37856        4.16142        0.81720
C         -1.54686       -2.24411       -0.68492
C         -2.48265       -1.39837       -1.50938
C         -1.93132       -0.43567       -2.35742
C         -0.49873       -0.38374       -2.59157
C          0.05187        0.49922       -3.54912
C         -0.71929        1.41981       -4.22024
C         -2.12306        1.41597       -3.98045
C         -2.70540        0.52817       -3.11554
C         -3.92094       -1.52849       -1.24896
C         -4.52043       -2.80500       -1.15633
C         -5.86187       -2.96553       -0.82174
C         -6.67094       -1.85280       -0.58231
C         -6.10585       -0.57902       -0.67873
C         -4.76244       -0.42111       -1.00006
H          3.04289       -3.66030        1.67605
H          2.00515       -5.02937        3.47545
H         -0.40309       -4.69734        4.01445
H         -1.74866       -3.08210        2.76559
H         -3.36713       -2.64700        1.43582
H         -5.25338       -1.58866        2.56017
H         -5.21843        0.84797        3.07463
H         -3.21805        2.19391        2.45169
H          4.57366       -2.80096       -0.23206
H          6.79969       -2.16816        0.64562
H          7.08494       -0.04669        1.90546
H          5.12741        1.44064        2.28268
H          2.90176        0.80233        1.39956
H          3.15199       -0.77200       -2.52712
H          3.51371       -1.96348       -4.66814
H          2.78917       -4.32823       -4.91181
H          1.72188       -5.49780       -2.99967
H          1.37180       -4.30793       -0.85285
H          1.26161       -0.19605        2.73711
H          2.22371       -0.00159        5.00180
H          1.62732        1.93545        6.44694
H          0.04032        3.65393        5.61031
H         -0.92337        3.45731        3.34766
H         -2.53746        2.04971       -0.74673
H         -3.09213        4.12701       -1.95091
H         -1.92452        6.25366       -1.37881
H         -0.16532        6.25663        0.37607
H          0.40534        4.16908        1.56643
H         -0.70733       -2.65459       -1.25613
H         -2.08798       -3.11695       -0.29904
H          0.09088       -1.26051       -2.36117
H          1.11619        0.41981       -3.75739
H         -2.75759        2.10497       -4.53354
H         -3.78439        0.51034       -3.03491
H         -3.91510       -3.68264       -1.36286
H         -6.28254       -3.96608       -0.76172
H         -6.71006        0.30001       -0.46990
H         -4.33285        0.57328       -0.98365
H         -0.28835        2.09128       -4.95615
H         -7.71876       -1.97551       -0.32542
N          1.94204        2.28199       -1.38481
C          1.32261        1.37394       -0.97149
C          2.54672        3.37242       -2.09778
C          3.29019        4.24691       -1.07566
C          3.52147        2.77478       -3.12553
C          1.42855        4.16612       -2.79213
H          2.58855        4.63737       -0.33420
H          4.06088        3.66756       -0.55963
H          3.76614        5.08913       -1.58562
H          2.98290        2.14082       -3.83453
H          4.01275        3.57922       -3.68004
H          4.28794        2.17451       -2.62730
H          1.86793        4.98075       -3.37600
H          0.85492        3.51294       -3.45224
H          0.74448        4.58731       -2.05357

109
Complex 10
Ni         0.17044        0.07124        0.33541
P          1.13678        2.01634        0.04396
P          1.43484       -1.70476        0.30370
C          1.48799        1.77794       -1.74046
C          2.42124        2.55319       -2.43940
C          2.71789        2.27608       -3.77158
C          2.07550        1.21223       -4.40522
C          1.14633        0.43794       -3.71228
C          0.82061        0.70194       -2.37341
C         -0.20047       -0.13397       -1.59572
C         -0.06292       -1.60136       -1.99181
C         -0.68793       -2.16140       -3.11559
C         -0.46255       -3.48432       -3.49043
C          0.42905       -4.28101       -2.77020
C          1.06224       -3.74834       -1.65012
C          0.78874       -2.43869       -1.24241
C          2.72437        2.66234        0.71121
C          3.08202        4.01807        0.69863
C          4.32171        4.42469        1.19176
C          5.21917        3.48166        1.69662
C          4.86760        2.13110        1.71957
C          3.62260        1.72648        1.24159
C          0.06639        3.50360        0.10199
C         -0.40572        3.91424        1.35964
C         -1.29129        4.98236        1.47149
C         -1.73019        5.65039        0.32443
C         -1.27509        5.24336       -0.92946
C         -0.37740        4.17972       -1.04183
C          3.25459       -1.86375        0.08866
C          3.85859       -0.96369       -0.80529
C          5.23252       -0.99834       -1.02292
C          6.02691       -1.92733       -0.34617
C          5.43500       -2.82608        0.54053
C          4.05518       -2.79981        0.75383
C          1.02588       -2.88804        1.63848
C          0.10726       -3.93352        1.47972
C         -0.28433       -4.70246        2.57721
C          0.24289       -4.44659        3.84265
C          1.16285       -3.40834        4.00934
C          1.54054       -2.62852        2.91996
C         -1.62579        0.45186       -1.80653
C         -2.57596       -0.02154       -0.65659
C         -3.74127        0.94898       -0.42596
C         -3.44089        2.27874       -0.09116
C         -4.45120        3.19387        0.19135
C         -5.78985        2.80063        0.14351
C         -6.10056        1.48271       -0.18419
C         -5.08585        0.56450       -0.46151
C         -3.02434       -1.46145       -0.91246
C         -3.75681       -1.75952       -2.07062
C         -4.13493       -3.06635       -2.36476
C         -3.77992       -4.10917       -1.50707
C         -3.05624       -3.82437       -0.35201
C         -2.68607       -2.51170       -0.05601
H          2.93661        3.35894       -1.92650
H          3.45067        2.87451       -4.30444
H          2.30469        0.97610       -5.44048
H          0.67792       -0.39911       -4.21648
H         -1.37403       -1.56028       -3.70106
H         -0.98006       -3.89190       -4.35394
H          0.61826       -5.30659       -3.07202
H          1.75019       -4.35697       -1.07021
H          2.38678        4.75442        0.30786
H          4.58861        5.47752        1.17978
H          6.18541        3.79995        2.07660
H          5.55863        1.39177        2.11321
H          3.33984        0.68003        1.27072
H         -0.08150        3.38246        2.24886
H         -1.64720        5.28879        2.45055
H         -2.42569        6.47990        0.40930
H         -1.61702        5.75504       -1.82410
H         -0.02408        3.86921       -2.01901
H          3.25078       -0.22558       -1.31882
H          5.68352       -0.29204       -1.71322
H          7.10031       -1.94846       -0.50874
H          6.04591       -3.55398        1.06668
H          3.60407       -3.50531        1.44309
H         -0.30583       -4.14109        0.50053
H         -0.99949       -5.50850        2.43929
H         -0.06153       -5.04768        4.69383
H          1.57529       -3.19844        4.99166
H          2.23576       -1.80548        3.05929
H         -1.54754        1.53977       -1.74879
H         -2.05920        0.23146       -2.79058
H         -2.40856        2.59850       -0.02705
H         -4.18331        4.21222        0.45177
H         -7.13658        1.15826       -0.21694
H         -5.34868       -0.46150       -0.68527
H         -4.02849       -0.95831       -2.75042
H         -4.70035       -3.27198       -3.26884
H         -2.77143       -4.62325        0.32604
H         -2.10324       -2.31245        0.83389
H         -6.57959        3.51252        0.36398
H         -4.06514       -5.13061       -1.73903
N         -1.47573        0.03813        1.75202
C         -1.59444        0.01924        0.50953
C         -2.29572        0.03904        2.96764
C         -2.16820        1.43880        3.58847
C         -3.76890       -0.28432        2.68589
C         -1.68278       -1.01792        3.89826
H         -1.11765        1.67064        3.78601
H         -2.56953        2.19365        2.90692
H         -2.71977        1.48838        4.53287
H         -3.86784       -1.22372        2.13585
H         -4.30773       -0.38637        3.63359
H         -4.24549        0.50559        2.10580
H         -2.20659       -1.03037        4.85947
H         -1.74869       -2.01458        3.45287
H         -0.62619       -0.80313        4.07274

109
TS8
Ni         0.40701        0.09852        0.47929
P          1.59525        1.84275        0.09656
P          1.14686       -1.89809        0.36891
C          2.00263        1.48193       -1.65605
C          3.13063        2.01353       -2.29067
C          3.48925        1.59581       -3.57081
C          2.71462        0.63120       -4.21370
C          1.58998        0.09915       -3.58477
C          1.19556        0.51403       -2.30347
C         -0.03173       -0.06860       -1.60006
C         -0.20005       -1.52232       -1.98190
C         -0.87151       -1.94388       -3.14180
C         -0.95267       -3.29065       -3.48024
C         -0.33246       -4.25883       -2.68604
C          0.35094       -3.86344       -1.54028
C          0.39267       -2.51287       -1.17635
C          3.23008        2.21254        0.84742
C          3.80628        3.49010        0.85954
C          5.06978        3.68689        1.41719
C          5.77077        2.61033        1.96329
C          5.19955        1.33644        1.96154
C          3.93160        1.14135        1.41798
C          0.79704        3.49405        0.04941
C          0.25179        3.98594        1.24557
C         -0.42220        5.20301        1.26965
C         -0.57863        5.93942        0.09174
C         -0.05007        5.45388       -1.10336
C          0.64243        4.24105       -1.12478
C          2.89212       -2.45468        0.23978
C          3.74934       -1.66233       -0.54115
C          5.08350       -2.02134       -0.71208
C          5.58315       -3.17381       -0.10126
C          4.73775       -3.96876        0.67301
C          3.39749       -3.61614        0.83804
C          0.43650       -2.91780        1.71382
C         -0.76807       -3.61765        1.55877
C         -1.38951       -4.20837        2.65943
C         -0.81694       -4.11274        3.92842
C          0.38455       -3.41765        4.09209
C          1.00085       -2.81835        2.99666
C         -1.25214        0.84655       -1.82926
C         -2.62111        0.58580       -1.30868
C         -3.42962        1.62035       -0.75589
C         -2.91570        2.90222       -0.38933
C         -3.72905        3.87951        0.16081
C         -5.09108        3.64717        0.39049
C         -5.62056        2.39452        0.05715
C         -4.82028        1.40695       -0.49583
C         -3.24253       -0.73817       -1.58633
C         -4.03168       -0.92526       -2.73221
C         -4.57982       -2.17167       -3.03512
C         -4.35816       -3.25731       -2.18764
C         -3.59425       -3.08133       -1.03351
C         -3.04483       -1.83657       -0.73601
H          3.74801        2.73422       -1.76428
H          4.37132        2.00676       -4.05246
H          2.98883        0.28325       -5.20542
H          1.01510       -0.66452       -4.09485
H         -1.35687       -1.21143       -3.77586
H         -1.50263       -3.58608       -4.36834
H         -0.38819       -5.30878       -2.95625
H          0.83358       -4.60328       -0.90822
H          3.26369        4.32940        0.43634
H          5.50766        4.68079        1.42379
H          6.75524        2.76537        2.39456
H          5.73731        0.49512        2.38825
H          3.47768        0.15601        1.42579
H          0.34636        3.39796        2.15431
H         -0.84045        5.57150        2.20140
H         -1.11701        6.88210        0.10627
H         -0.17552        6.01819       -2.02251
H          1.05330        3.86808       -2.05663
H          3.37113       -0.75566       -1.00194
H          5.73397       -1.39534       -1.31527
H          6.62589       -3.44941       -0.22705
H          5.11987       -4.86791        1.14766
H          2.74618       -4.24101        1.43976
H         -1.21765       -3.69741        0.57668
H         -2.32198       -4.74861        2.52285
H         -1.30133       -4.57432        4.78334
H          0.83686       -3.33679        5.07601
H          1.92483       -2.26349        3.13239
H         -0.94308        1.86854       -1.61347
H         -1.38207        0.83105       -2.93074
H         -1.86406        3.11998       -0.51153
H         -3.28722        4.83484        0.42679
H         -6.67315        2.18725        0.23170
H         -5.25884        0.44944       -0.75032
H         -4.20387       -0.07934       -3.39164
H         -5.17954       -2.29423       -3.93260
H         -3.42049       -3.91967       -0.36462
H         -2.43615       -1.70846        0.14811
H         -5.72006        4.41775        0.82439
H         -4.78010       -4.22990       -2.42248
N         -2.07216        0.13927        2.05588
C         -1.24226        0.19984        1.22297
C         -3.12330        0.08695        3.03092
C         -2.52205       -0.48439        4.32654
C         -3.65517        1.51364        3.24243
C         -4.22866       -0.83629        2.49263
H         -2.11050       -1.48178        4.15290
H         -1.72208        0.16282        4.69621
H         -3.30047       -0.54929        5.09252
H         -4.04883        1.92190        2.31076
H         -4.45519        1.49822        3.98887
H         -2.85619        2.16838        3.60102
H         -5.04457       -0.88598        3.21962
H         -4.62028       -0.45279        1.54874
H         -3.83988       -1.84464        2.32995

124
Complex 11
Ni         0.04348        0.14956        0.09995
P          1.70813        1.17698       -0.92619
P          0.72915       -2.00943        0.46229
C          1.48963        0.71720       -2.66476
C          2.23636        1.21028       -3.74208
C          2.09470        0.64323       -5.00443
C          1.20213       -0.41774       -5.17536
C          0.40899       -0.85673       -4.11704
C          0.49839       -0.26676       -2.84552
C         -0.53170       -0.50700       -1.72905
C         -0.92819       -1.97638       -1.71119
C         -1.81674       -2.54751       -2.63727
C         -2.07503       -3.91408       -2.64571
C         -1.43125       -4.76100       -1.73969
C         -0.55220       -4.21813       -0.80827
C         -0.32939       -2.83555       -0.77457
C          3.43907        0.71670       -0.48736
C          4.50903        0.72357       -1.39196
C          5.77652        0.29454       -0.99936
C          5.99496       -0.15235        0.30286
C          4.93821       -0.16426        1.21303
C          3.67273        0.26397        0.82022
C          1.71452        3.01272       -0.90434
C          2.85778        3.79116       -1.12061
C          2.77412        5.18440       -1.09669
C          1.55057        5.81135       -0.85388
C          0.40679        5.04044       -0.63221
C          0.49087        3.65001       -0.65122
C          2.37652       -2.75383        0.09206
C          2.95926       -2.39507       -1.13385
C          4.21487       -2.87296       -1.49158
C          4.91581       -3.71977       -0.63022
C          4.33862       -4.09708        0.58036
C          3.07479       -3.62311        0.93822
C          0.27451       -2.73632        2.07708
C         -0.94677       -3.38836        2.29320
C         -1.32236       -3.77943        3.57919
C         -0.48602       -3.52961        4.66615
C          0.72894       -2.87113        4.46359
C          1.09856       -2.46686        3.18410
C         -1.68345        0.46248       -2.05473
C         -2.70363        0.54124       -0.91260
C         -3.44318        1.88273       -0.85996
C         -2.95907        3.05742       -1.44889
C         -3.61440        4.28099       -1.28114
C         -4.77681        4.35853       -0.51918
C         -5.28266        3.19390        0.06271
C         -4.62802        1.97786       -0.10802
C         -3.71963       -0.60468       -1.07226
C         -4.62019       -0.55434       -2.14638
C         -5.49936       -1.60380       -2.40507
C         -5.50611       -2.73088       -1.58121
C         -4.62959       -2.78553       -0.49936
C         -3.74883       -1.73407       -0.24846
H          2.91764        2.04222       -3.59219
H          2.67745        1.01448       -5.84169
H          1.10071       -0.88822       -6.14912
H         -0.30237       -1.65509       -4.28734
H         -2.34816       -1.90972       -3.33307
H         -2.78818       -4.31869       -3.35719
H         -1.62285       -5.82958       -1.75368
H         -0.05076       -4.86041       -0.09052
H          4.35073        1.02542       -2.41924
H          6.58984        0.29491       -1.71888
H          6.97766       -0.50275        0.60252
H          5.09286       -0.53066        2.22321
H          2.84819        0.21039        1.52042
H          3.81743        3.31173       -1.28290
H          3.66700        5.78022       -1.26125
H          1.49035        6.89526       -0.83221
H         -0.55156        5.51333       -0.43928
H         -0.39167        3.05204       -0.45186
H          2.42769       -1.73423       -1.80893
H          4.65112       -2.57331       -2.43919
H          5.90091       -4.08498       -0.90441
H          4.86754       -4.76870        1.25061
H          2.63632       -3.93935        1.87706
H         -1.60925       -3.58007        1.45754
H         -2.27502       -4.27829        3.72936
H         -0.78145       -3.83529        5.66491
H          1.38115       -2.65933        5.30559
H          2.02851       -1.92463        3.03991
H         -1.21315        1.43336       -2.20715
H         -2.18179        0.22431       -3.00409
H         -2.06379        3.04359       -2.05693
H         -3.21260        5.16973       -1.76049
H         -6.19493        3.23209        0.65164
H         -5.02704        1.08183        0.34773
H         -4.63040        0.32390       -2.78505
H         -6.18350       -1.53825       -3.24648
H         -4.61794       -3.65679        0.14933
H         -3.06130       -1.80285        0.58057
H         -5.28870        5.30745       -0.38841
H         -6.18980       -3.55133       -1.77862
N         -2.67505        0.45307        1.43960
C         -1.89421        0.38187        0.45264
C         -2.67085        0.37430        2.88637
C         -3.73865       -0.68537        3.23652
C         -1.36769       -0.00011        3.61101
C         -3.15304        1.75446        3.37339
H         -4.66203       -0.48956        2.68664
H         -3.38507       -1.68539        2.96982
H         -3.94957       -0.67510        4.31112
H         -0.69830        0.85126        3.70513
H         -1.59659       -0.35679        4.62031
H         -0.84398       -0.79385        3.08720
H         -3.24586        1.76626        4.46512
H         -2.43866        2.52699        3.07334
H         -4.11884        2.00409        2.92790
N          0.91768        1.96914        2.26281
C          0.49030        1.16523        1.51941
C          1.46698        2.92930        3.18006
C          0.36670        3.94755        3.51841
C          1.93090        2.17395        4.43695
C          2.65549        3.62415        2.49515
H          0.01685        4.43949        2.60742
H         -0.48274        3.45715        3.99946
H          0.76502        4.70665        4.19762
H          2.70639        1.44687        4.18026
H          2.34425        2.88292        5.15973
H          1.09718        1.64354        4.90299
H          3.12449        4.31645        3.20038
H          3.39983        2.89033        2.17553
H          2.32431        4.18401        1.61989

124
TS9
Ni        -0.14998       -0.12621        0.13024
P          1.01496        1.61390       -0.81658
P          0.74132       -2.12359       -0.28579
C          0.75678        0.94707       -2.50494
C          1.58337        1.28721       -3.58379
C          1.36172        0.75530       -4.85035
C          0.29109       -0.11726       -5.04474
C         -0.52446       -0.47179       -3.97200
C         -0.31039        0.03945       -2.68166
C         -1.20265       -0.38658       -1.50489
C         -1.54525       -1.85202       -1.71228
C         -2.68923       -2.31210       -2.37708
C         -2.84113       -3.66192       -2.68785
C         -1.83504       -4.58138       -2.38145
C         -0.69179       -4.14415       -1.71600
C         -0.56649       -2.79917       -1.35726
C          2.81506        1.96739       -0.81662
C          3.36199        3.20997       -0.47055
C          4.74723        3.37980       -0.40229
C          5.60306        2.31227       -0.67594
C          5.06411        1.06542       -1.00880
C          3.68508        0.89225       -1.06773
C          0.24184        3.28223       -0.92460
C         -0.74809        3.62365        0.00408
C         -1.38532        4.86435       -0.06189
C         -1.03552        5.77606       -1.05511
C         -0.05162        5.44298       -1.99128
C          0.57985        4.20392       -1.92901
C          2.30654       -2.48705       -1.17612
C          2.31698       -2.22567       -2.55875
C          3.50662       -2.25608       -3.28008
C          4.71173       -2.55530       -2.64094
C          4.70894       -2.84085       -1.27584
C          3.51836       -2.80676       -0.54843
C          0.66581       -3.18361        1.21694
C         -0.48749       -3.94199        1.47789
C         -0.63492       -4.62380        2.68463
C          0.36355       -4.56701        3.65630
C          1.50784       -3.80762        3.41417
C          1.65189       -3.11413        2.21466
C         -2.37914        0.58714       -1.39644
C         -2.99744        0.54767        0.00920
C         -3.90701        1.74270        0.29774
C         -4.04268        2.82540       -0.57702
C         -4.85614        3.91659       -0.25786
C         -5.55117        3.94581        0.94789
C         -5.43612        2.86481        1.82603
C         -4.63283        1.77653        1.50123
C         -3.80753       -0.74929        0.17762
C         -5.02156       -0.88062       -0.51132
C         -5.74960       -2.06682       -0.47023
C         -5.28058       -3.15162        0.27388
C         -4.09055       -3.02293        0.98656
C         -3.36444       -1.83193        0.94332
H          2.42612        1.95026       -3.42068
H          2.01542        1.02063       -5.67576
H          0.09638       -0.53536       -6.02806
H         -1.33015       -1.17771       -4.13425
H         -3.47391       -1.61665       -2.64479
H         -3.74826       -3.99564       -3.18268
H         -1.95010       -5.62878       -2.64242
H          0.08650       -4.84953       -1.44009
H          2.70729        4.04985       -0.26542
H          5.15586        4.35246       -0.14334
H          6.67935        2.44967       -0.63148
H          5.71325        0.22185       -1.22259
H          3.27628       -0.07865       -1.31725
H         -1.04987        2.90676        0.75664
H         -2.17078        5.09797        0.64871
H         -1.53338        6.73963       -1.11063
H          0.21596        6.14686       -2.77399
H          1.33241        3.94731       -2.66694
H          1.39478       -1.97764       -3.06890
H          3.48815       -2.03562       -4.34281
H          5.64084       -2.57279       -3.20229
H          5.63649       -3.09322       -0.77006
H          3.54367       -3.04110        0.50702
H         -1.28106       -3.98818        0.74425
H         -1.53746       -5.20079        2.86348
H          0.24668       -5.09857        4.59556
H          2.28665       -3.73890        4.16805
H          2.51508       -2.47726        2.08248
H         -1.97194        1.58606       -1.56497
H         -3.13043        0.42582       -2.18032
H         -3.50964        2.84054       -1.51927
H         -4.93935        4.74219       -0.95900
H         -5.97956        2.86799        2.76674
H         -4.55125        0.94010        2.18220
H         -5.39509       -0.03814       -1.08583
H         -6.68527       -2.14416       -1.01681
H         -3.71964       -3.85139        1.58370
H         -2.44083       -1.75216        1.49896
H         -6.18292        4.79311        1.19862
H         -5.84388       -4.07950        0.30603
N         -1.98344        0.82476        2.16466
C         -1.75098        0.50592        0.95570
C         -1.05295        0.78655        3.29556
C         -1.89647        1.06170        4.55199
C         -0.41719       -0.60490        3.40699
C         -0.00095        1.90068        3.15811
H         -2.67105        0.29677        4.65939
H         -1.27419        1.05768        5.45392
H         -2.39246        2.03291        4.46860
H          0.06659       -0.87225        2.46976
H          0.33281       -0.65278        4.20316
H         -1.18243       -1.36003        3.60896
H          0.68624        1.88961        4.01169
H          0.58572        1.79283        2.24498
H         -0.49440        2.87675        3.13037
N          3.10563        0.36282        2.40121
C          2.23296       -0.04193        1.73349
C          4.11939        0.90805        3.26913
C          4.00379        2.43946        3.22350
C          3.84866        0.37460        4.68485
C          5.48780        0.44198        2.75061
H          4.16913        2.80435        2.20835
H          3.01238        2.75911        3.55356
H          4.75382        2.87934        3.88701
H          3.89519       -0.71763        4.70203
H          4.60055        0.76760        5.37463
H          2.85927        0.68517        5.03005
H          6.27626        0.84356        3.39324
H          5.55230       -0.64964        2.76088
H          5.64787        0.79381        1.72968

124
TS10
Ni        -0.10941       -0.13984        0.18184
P          0.66952        1.86006       -0.37183
P          1.62512       -1.42510       -0.36703
C          0.84631        1.78133       -2.19022
C          1.53887        2.74599       -2.94250
C          1.75205        2.57790       -4.30541
C          1.23986        1.44403       -4.94034
C          0.50359        0.51416       -4.21425
C          0.28265        0.66034       -2.83183
C         -0.57650       -0.38697       -2.13795
C         -0.12000       -1.79152       -2.45185
C         -0.72957       -2.54649       -3.46766
C         -0.18375       -3.75128       -3.90381
C          1.02272       -4.21088       -3.37106
C          1.63567       -3.48727       -2.35134
C          1.03812       -2.32666       -1.84430
C          2.37449        2.04754        0.32963
C          3.50935        2.46879       -0.37057
C          4.73297        2.61480        0.28193
C          4.84831        2.34161        1.64394
C          3.72924        1.90082        2.34989
C          2.50770        1.75055        1.69616
C          0.07006        3.58288       -0.07965
C          0.17924        4.13389        1.20573
C         -0.21325        5.44535        1.45671
C         -0.72911        6.23464        0.42751
C         -0.86594        5.69034       -0.84785
C         -0.47961        4.37339       -1.09705
C          3.29653       -0.86585       -0.92922
C          3.44553       -0.41903       -2.25221
C          4.67547        0.03952       -2.71673
C          5.78742        0.04797       -1.87442
C          5.65216       -0.40377       -0.56259
C          4.41974       -0.85391       -0.09273
C          2.07999       -2.63643        0.94206
C          2.04959       -4.03218        0.83847
C          2.33568       -4.83464        1.94388
C          2.68017       -4.25928        3.16558
C          2.72846       -2.86825        3.27819
C          2.41516       -2.06659        2.18382
C         -1.96523       -0.12350       -2.16982
C         -3.13333       -0.05038       -0.22742
C         -3.00859        1.34110        0.30000
C         -3.27414        2.45354       -0.51007
C         -3.39038        3.73174        0.03251
C         -3.23002        3.93265        1.40098
C         -2.95897        2.83785        2.22236
C         -2.86488        1.55997        1.67959
C         -4.54792       -0.42596       -0.58418
C         -5.62978        0.43401       -0.31019
C         -6.92783        0.12226       -0.71063
C         -7.19189       -1.05609       -1.40630
C         -6.13568       -1.92551       -1.68249
C         -4.84126       -1.62265       -1.27134
H          1.90666        3.63960       -2.45085
H          2.30610        3.32316       -4.86776
H          1.39563        1.29616       -6.00503
H          0.09216       -0.35294       -4.71946
H         -1.63098       -2.16645       -3.93766
H         -0.68001       -4.31320       -4.68972
H          1.47721       -5.12341       -3.74395
H          2.57969       -3.82782       -1.93952
H          3.45911        2.65170       -1.43440
H          5.60344        2.92833       -0.28541
H          5.80418        2.45541        2.14619
H          3.80492        1.66776        3.40831
H          1.64787        1.38713        2.24460
H          0.59006        3.53876        2.01351
H         -0.11240        5.85360        2.45812
H         -1.02499        7.26141        0.62039
H         -1.27733        6.28911       -1.65545
H         -0.60157        3.96369       -2.09240
H          2.60210       -0.43421       -2.92887
H          4.76031        0.38353       -3.74327
H          6.74879        0.39943       -2.23702
H          6.50830       -0.40313        0.10532
H          4.34377       -1.19994        0.92992
H          1.77933       -4.50456       -0.09536
H          2.29030       -5.91501        1.84458
H          2.90702       -4.88627        4.02223
H          3.00013       -2.40786        4.22375
H          2.41671       -0.98747        2.28952
H         -2.29346        0.86604       -2.46152
H         -2.65479       -0.92956       -2.38495
H         -3.44112        2.31291       -1.57230
H         -3.59889        4.57374       -0.61838
H         -2.85056        2.97588        3.29420
H         -2.71066        0.70435        2.32319
H         -5.45815        1.35611        0.22937
H         -7.73644        0.80717       -0.47103
H         -6.32039       -2.85403       -2.21586
H         -4.04396       -2.32999       -1.45415
H         -3.30895        4.92970        1.82025
H         -8.20320       -1.29859       -1.71886
N         -2.32442       -2.31480        0.00199
C         -2.28185       -1.09286        0.23581
C         -2.03121       -3.51864        0.76559
C         -1.25063       -3.25234        2.05642
C         -3.40676       -4.11935        1.12628
C         -1.28130       -4.48666       -0.15775
H         -0.27678       -2.81384        1.85738
H         -1.80955       -2.56213        2.69213
H         -1.09936       -4.18944        2.60128
H         -3.99447       -4.30854        0.22456
H         -3.27576       -5.06347        1.66619
H         -3.97111       -3.42814        1.75874
H         -1.07660       -5.43090        0.35653
H         -1.87546       -4.69237       -1.05213
H         -0.33897       -4.05021       -0.47996
N         -0.19100       -0.14883        3.11070
C         -0.31972       -0.19969        1.93309
C         -0.16236       -0.07554        4.54120
C         -1.28372        0.87021        5.00388
C         -0.36928       -1.48733        5.11529
C          1.20753        0.47961        4.97296
H         -1.14947        1.86230        4.56594
H         -2.26080        0.48673        4.69949
H         -1.26943        0.96068        6.09404
H          0.38667       -2.17306        4.72655
H         -0.29677       -1.45706        6.20661
H         -1.35413       -1.87247        4.84243
H          1.26243        0.52958        6.06419
H          2.01375       -0.16431        4.61338
H          1.36067        1.48533        4.57266

124
Complex 11-noP
Ni        -0.51091        0.23450        0.19087
P          0.72740        1.68637       -0.89604
P          2.45801       -0.94182        0.23473
C          1.18560        0.77892       -2.40086
C          1.94057        1.28680       -3.46474
C          2.20027        0.48754       -4.57455
C          1.68921       -0.81329       -4.62066
C          0.92857       -1.31064       -3.56390
C          0.65589       -0.52181       -2.43553
C         -0.22787       -1.04019       -1.29664
C          0.32523       -2.38960       -0.87197
C         -0.33875       -3.59081       -1.16252
C          0.22917       -4.83390       -0.88740
C          1.51524       -4.91922       -0.35932
C          2.20112       -3.74129       -0.06860
C          1.60830       -2.48814       -0.26985
C          2.22812        2.43038       -0.16648
C          3.52589        2.13694       -0.59879
C          4.62794        2.65927        0.07940
C          4.44477        3.48813        1.18626
C          3.15098        3.79666        1.61553
C          2.04970        3.26864        0.94558
C         -0.16190        3.16975       -1.51811
C          0.49403        4.34707       -1.90397
C         -0.23379        5.42806       -2.40019
C         -1.62310        5.34607       -2.51614
C         -2.28307        4.17859       -2.13034
C         -1.55613        3.09986       -1.63032
C          4.12682       -1.13651       -0.51705
C          4.20590       -1.38640       -1.89792
C          5.43431       -1.36713       -2.55315
C          6.60765       -1.09751       -1.84470
C          6.53890       -0.85193       -0.47336
C          5.30913       -0.86778        0.18647
C          2.81794       -1.09099        2.03556
C          2.78349       -2.26486        2.79717
C          3.02950       -2.22731        4.16991
C          3.32552       -1.01903        4.80140
C          3.36889        0.15729        4.05141
C          3.10839        0.12252        2.68307
C         -1.68719       -1.06360       -1.81169
C         -2.71040       -1.23259       -0.63394
C         -3.76318       -0.10301       -0.55830
C         -4.08202        0.74384       -1.62524
C         -5.09543        1.70132       -1.51371
C         -5.81856        1.82663       -0.33052
C         -5.52194        0.97537        0.73811
C         -4.51001        0.02687        0.62409
C         -3.51659       -2.53929       -0.83868
C         -4.36192       -2.60532       -1.95897
C         -5.07056       -3.76229       -2.27192
C         -4.95751       -4.89233       -1.46101
C         -4.12816       -4.84017       -0.34327
C         -3.41609       -3.67911       -0.03342
H          2.32314        2.30209       -3.42198
H          2.79415        0.87275       -5.39751
H          1.88594       -1.44136       -5.48479
H          0.54636       -2.32607       -3.60131
H         -1.31945       -3.56522       -1.61468
H         -0.33307       -5.73530       -1.11368
H          1.97963       -5.88370       -0.17838
H          3.21474       -3.79034        0.31688
H          3.68113        1.47580       -1.44193
H          5.62740        2.39783       -0.25240
H          5.30371        3.88868        1.71574
H          3.00085        4.43874        2.47828
H          1.04549        3.49083        1.29369
H          1.57179        4.42245       -1.80320
H          0.28375        6.33631       -2.69446
H         -2.18724        6.19068       -2.90022
H         -3.36382        4.10458       -2.20115
H         -2.07749        2.20643       -1.30860
H          3.30240       -1.59134       -2.46056
H          5.47310       -1.56110       -3.62116
H          7.56516       -1.08145       -2.35650
H          7.44597       -0.65020        0.08959
H          5.26924       -0.66869        1.25156
H          2.53913       -3.20891        2.32854
H          2.98720       -3.14662        4.74672
H          3.51485       -0.99377        5.87036
H          3.59193        1.10567        4.53136
H          3.11550        1.04429        2.11266
H         -1.83930       -0.10943       -2.31907
H         -1.85464       -1.82765       -2.58124
H         -3.55355        0.66112       -2.56772
H         -5.32436        2.33695       -2.36449
H         -6.09130        1.04418        1.66096
H         -4.28763       -0.63959        1.44976
H         -4.47038       -1.73451       -2.59747
H         -5.71233       -3.77878       -3.14827
H         -4.02733       -5.70988        0.30030
H         -2.78282       -3.64089        0.83892
H         -6.61034        2.56463       -0.24418
H         -5.50970       -5.79716       -1.69768
N         -2.10050       -1.77047        1.66887
C         -1.82743       -1.08353        0.64315
C         -1.35159       -1.86374        2.92746
C         -0.56907       -3.18782        2.83406
C         -0.39070       -0.71466        3.25332
C         -2.40760       -1.96601        4.04044
H         -1.25343       -4.02350        2.66177
H          0.13610       -3.15225        2.00210
H         -0.01366       -3.37542        3.75860
H         -0.93605        0.20583        3.47396
H          0.21934       -0.96861        4.12473
H          0.28721       -0.51212        2.42463
H         -1.93458       -2.13432        5.01379
H         -2.99035       -1.04012        4.09762
H         -3.09791       -2.78864        3.83457
N         -1.78527        2.35355        1.81045
C         -1.22924        1.46295        1.28756
C         -2.52255        3.37931        2.49368
C         -3.44565        2.69385        3.51393
C         -1.50994        4.30027        3.19373
C         -3.33663        4.15648        1.44692
H         -4.12979        2.01392        3.00256
H         -2.86115        2.12256        4.24016
H         -4.02877        3.44896        4.04876
H         -0.84925        4.77069        2.46012
H         -2.04142        5.08726        3.73594
H         -0.90091        3.73531        3.90449
H         -3.91100        4.94285        1.94551
H         -2.67589        4.61512        0.70805
H         -4.02662        3.48880        0.92690

124
Complex 6-noP
Ni        -0.93346       -0.44696       -0.60146
P         -1.19579        1.71121        0.19524
P          2.89467        0.14644       -0.19270
C          0.09195        2.58701       -0.76320
C          0.44953        3.91675       -0.51351
C          1.46685        4.52696       -1.23996
C          2.11708        3.80501       -2.24201
C          1.75707        2.48786       -2.50245
C          0.74487        1.84617       -1.76562
C          0.37197        0.42945       -2.08504
C          1.50735       -0.38582       -2.60866
C          1.43139       -0.91416       -3.90863
C          2.46125       -1.67382       -4.45506
C          3.61400       -1.91807       -3.71083
C          3.72675       -1.37090       -2.43438
C          2.70259       -0.59238       -1.87670
C         -0.73502        2.12439        1.92215
C          0.62655        2.14082        2.26184
C          1.03020        2.43904        3.56118
C          0.08108        2.70625        4.55009
C         -1.27562        2.65823        4.22979
C         -1.68169        2.36597        2.92723
C         -2.68335        2.74456       -0.12674
C         -2.90756        3.98650        0.48971
C         -4.02118        4.75162        0.15094
C         -4.92493        4.29186       -0.81007
C         -4.70763        3.06346       -1.43103
C         -3.59236        2.29728       -1.09309
C          4.12356        1.49927       -0.47184
C          4.16921        2.51225        0.49768
C          5.01055        3.61367        0.34617
C          5.81027        3.72721       -0.79073
C          5.77152        2.72764       -1.76445
C          4.93902        1.62100       -1.60465
C          3.90599       -1.15778        0.62868
C          3.43916       -2.48350        0.59585
C          4.07336       -3.48145        1.33102
C          5.18156       -3.17275        2.12446
C          5.65269       -1.86050        2.16364
C          5.02235       -0.86026        1.42061
C         -0.95511        0.15723       -2.50182
C         -2.78971       -1.33446       -0.34293
C         -3.16134       -1.41577        1.11007
C         -3.59086       -0.29291        1.83236
C         -4.01781       -0.40376        3.15361
C         -4.01492       -1.64575        3.79102
C         -3.57309       -2.76967        3.09114
C         -3.15064       -2.65607        1.76632
C         -3.88269       -1.08038       -1.31778
C         -5.12032       -0.53002       -0.93310
C         -6.13352       -0.29733       -1.86128
C         -5.95359       -0.61179       -3.20734
C         -4.74807       -1.19570       -3.60266
C         -3.73978       -1.43419       -2.67566
H         -0.05374        4.46664        0.27456
H          1.75544        5.55056       -1.02300
H          2.92174        4.26147       -2.80939
H          2.27509        1.93529       -3.27735
H          0.54350       -0.71528       -4.49787
H          2.36238       -2.07191       -5.46062
H          4.42211       -2.51580       -4.12101
H          4.62239       -1.55940       -1.85211
H          1.36384        1.91640        1.49981
H          2.08908        2.46219        3.80285
H          0.39604        2.94142        5.56196
H         -2.02324        2.85188        4.99294
H         -2.73858        2.35099        2.69227
H         -2.22026        4.35196        1.24414
H         -4.18427        5.70821        0.63858
H         -5.79445        4.88881       -1.06822
H         -5.40604        2.68240       -2.16877
H         -3.44153        1.33878       -1.56770
H          3.52622        2.44705        1.37028
H          5.02784        4.38905        1.10620
H          6.45634        4.59032       -0.91984
H          6.39043        2.81095       -2.65320
H          4.90636        0.85998       -2.37563
H          2.58014       -2.73434       -0.01547
H          3.70003       -4.50054        1.28511
H          5.67410       -3.94855        2.70245
H          6.51871       -1.61220        2.77037
H          5.40192        0.15579        1.45558
H         -1.63389        0.98626       -2.67298
H         -1.13020       -0.69439       -3.14802
H         -3.60008        0.67303        1.34162
H         -4.34840        0.48186        3.68857
H         -3.56574       -3.74241        3.57512
H         -2.82680       -3.53256        1.21591
H         -5.29592       -0.27760        0.10400
H         -7.07128        0.13427       -1.52249
H         -4.59404       -1.47819       -4.64031
H         -2.82944       -1.92184       -2.99947
H         -4.34464       -1.73430        4.82168
H         -6.74078       -0.42390       -3.93087
N         -1.62957       -3.44221       -0.92002
C         -1.74980       -2.20816       -0.75955
C         -0.43515       -4.23129       -1.24808
C          0.53591       -3.48581       -2.15551
C          0.24548       -4.59542        0.08067
C         -0.94377       -5.50314       -1.94226
H          0.04231       -3.18744       -3.08346
H          0.89939       -2.58354       -1.66909
H          1.39548       -4.11137       -2.41438
H         -0.45290       -5.11459        0.74358
H          1.10578       -5.24972       -0.09726
H          0.58844       -3.69256        0.58666
H         -0.11228       -6.17833       -2.16924
H         -1.66063       -6.02606       -1.30325
H         -1.44931       -5.24953       -2.87898
N          0.37386       -1.33478        1.96230
C          0.00437       -1.00294        0.90094
C          0.66612       -1.68580        3.33202
C          0.60630       -3.21576        3.45374
C          2.06414       -1.16479        3.69428
C         -0.40999       -1.02851        4.20912
H         -0.37599       -3.58476        3.14958
H          1.37307       -3.68394        2.83269
H          0.78240       -3.49906        4.49526
H          2.12026       -0.08684        3.53604
H          2.25508       -1.37194        4.75125
H          2.83430       -1.65131        3.09738
H         -0.22262       -1.28430        5.25659
H         -0.38257        0.05528        4.10406
H         -1.40222       -1.38335        3.93143

124
TS11
Ni        -0.82167       -0.03287       -0.04516
P          0.28332        1.70557       -1.07054
P          2.50870       -0.84469        0.01767
C          0.93377        0.93164       -2.57439
C          1.60028        1.61485       -3.60045
C          2.15814        0.91422       -4.66431
C          2.04071       -0.47838       -4.70320
C          1.35907       -1.15568       -3.69681
C          0.78293       -0.46570       -2.61504
C         -0.04270       -1.24404       -1.61488
C          0.62085       -2.51490       -1.19206
C          0.09684       -3.77612       -1.52453
C          0.79076       -4.95127       -1.24901
C          2.05969       -4.90334       -0.67063
C          2.60482       -3.66376       -0.34164
C          1.88790       -2.47912       -0.54962
C          1.73003        2.50529       -0.27069
C          3.05278        2.25754       -0.65607
C          4.11270        2.84119        0.03786
C          3.86539        3.68727        1.11954
C          2.54853        3.96426        1.49212
C          1.48968        3.37874        0.79956
C         -0.65137        3.20167       -1.57054
C          0.00275        4.34544       -2.05947
C         -0.72553        5.47673       -2.41467
C         -2.11515        5.48627       -2.26849
C         -2.76839        4.36356       -1.76469
C         -2.04091        3.22429       -1.41429
C          4.26733       -0.89081       -0.52854
C          4.54421       -1.17209       -1.87768
C          5.83903       -1.05738       -2.37701
C          6.88380       -0.65460       -1.54188
C          6.61900       -0.36968       -0.20251
C          5.32224       -0.48358        0.30107
C          2.69591       -0.96444        1.84952
C          2.89214       -2.13739        2.58920
C          3.04954       -2.08468        3.97378
C          3.02017       -0.85878        4.64082
C          2.82353        0.31641        3.91513
C          2.65587        0.26304        2.53178
C         -1.44080       -1.23355       -1.93096
C         -3.15945       -1.11991       -0.28534
C         -3.87557        0.17249       -0.32442
C         -4.41672        0.68468       -1.52158
C         -5.19398        1.83995       -1.53150
C         -5.43564        2.54027       -0.34695
C         -4.89405        2.05884        0.84782
C         -4.14041        0.88833        0.86090
C         -3.90438       -2.32085       -0.70264
C         -5.23081       -2.26907       -1.18503
C         -5.89594       -3.41276       -1.61855
C         -5.26910       -4.65900       -1.59345
C         -3.96255       -4.73871       -1.10866
C         -3.29653       -3.59903       -0.67248
H          1.69350        2.69459       -3.55778
H          2.68226        1.44462       -5.45292
H          2.47105       -1.03663       -5.52960
H          1.25758       -2.23510       -3.74149
H         -0.85864       -3.84043       -2.03062
H          0.35141       -5.90689       -1.52076
H          2.61811       -5.81535       -0.48453
H          3.60336       -3.61029        0.08053
H          3.26060        1.59602       -1.48642
H          5.13037        2.61485       -0.26230
H          4.69170        4.13480        1.66300
H          2.34497        4.63836        2.31911
H          0.46923        3.60275        1.08422
H          1.08485        4.35976       -2.13402
H         -0.20996        6.35377       -2.79440
H         -2.68323        6.37184       -2.53747
H         -3.84377        4.36284       -1.63235
H         -2.55481        2.35950       -1.01490
H          3.73971       -1.47733       -2.53792
H          6.03250       -1.28252       -3.42190
H          7.89319       -0.56522       -1.93178
H          7.42479       -0.06171        0.45793
H          5.13021       -0.25645        1.34384
H          2.90269       -3.09752        2.08939
H          3.19363       -3.00437        4.53321
H          3.14415       -0.82182        5.71898
H          2.79578        1.27617        4.42267
H          2.48549        1.17726        1.97588
H         -1.79254       -0.47335       -2.62243
H         -1.98151       -2.16585       -1.99308
H         -4.23037        0.15336       -2.44908
H         -5.60258        2.20233       -2.47046
H         -5.09591        2.57987        1.78040
H         -3.77257        0.48632        1.79725
H         -5.75918       -1.32429       -1.19933
H         -6.91950       -3.32622       -1.97329
H         -3.45440       -5.69850       -1.06436
H         -2.29566       -3.69409       -0.27565
H         -6.04387        3.43962       -0.35256
H         -5.78880       -5.54807       -1.93711
N         -2.17171       -2.11795        1.66074
C         -2.08691       -1.27561        0.72970
C         -1.24748       -2.51726        2.72071
C         -0.28945       -3.57226        2.14725
C         -0.46644       -1.35493        3.33878
C         -2.12771       -3.16571        3.80403
H         -0.85357       -4.39404        1.69789
H          0.34924       -3.13757        1.38049
H          0.34589       -3.97939        2.94035
H         -1.15605       -0.61138        3.74657
H          0.16889       -1.71771        4.15034
H          0.17473       -0.86768        2.60833
H         -1.51355       -3.54718        4.62676
H         -2.83540       -2.43497        4.20846
H         -2.70461       -3.99023        3.37716
N         -1.24129        1.76965        2.22301
C         -1.05164        0.97940        1.37778
C         -1.50153        2.65518        3.32406
C         -2.63110        2.05257        4.17607
C         -0.20822        2.77529        4.14732
C         -1.93590        4.01290        2.74558
H         -3.54629        1.95150        3.58975
H         -2.34908        1.06792        4.55523
H         -2.83262        2.70944        5.02670
H          0.60524        3.16926        3.53473
H         -0.37332        3.44868        4.99309
H          0.09420        1.79603        4.52623
H         -2.20297        4.69062        3.56114
H         -1.13142        4.47202        2.16619
H         -2.80006        3.88544        2.08934

109
Complex 9-triplet
Ni        -0.09655        0.25448        0.06241
P         -2.27708        0.19823        0.05662
P          0.93383       -1.60832       -0.36318
C         -2.66518        0.13124        1.84163
C         -3.95178        0.35711        2.34918
C         -4.17240        0.40769        3.72133
C         -3.08711        0.25683        4.58637
C         -1.80955        0.03508        4.07918
C         -1.55772       -0.06482        2.69578
C         -0.15520       -0.26629        2.11561
C          0.35597       -1.69982        2.31932
C          0.28204       -2.35078        3.56605
C          0.77975       -3.63495        3.76464
C          1.36044       -4.33734        2.70679
C          1.43502       -3.72970        1.45977
C          0.96215       -2.42190        1.26813
C         -3.17420       -1.21769       -0.68224
C         -3.90976       -2.14231        0.06734
C         -4.59890       -3.17645       -0.57001
C         -4.55864       -3.29670       -1.95762
C         -3.80800       -2.39004       -2.71058
C         -3.11638       -1.36399       -2.07759
C         -3.28719        1.61148       -0.55690
C         -4.63114        1.49534       -0.93928
C         -5.34121        2.61317       -1.37766
C         -4.71859        3.86082       -1.44209
C         -3.37808        3.98403       -1.07288
C         -2.66712        2.86599       -0.63952
C          0.09987       -2.88008       -1.40668
C         -0.88151       -3.70672       -0.83830
C         -1.54922       -4.65015       -1.61374
C         -1.26777       -4.77134       -2.97460
C         -0.31379       -3.93582       -3.55459
C          0.36643       -2.99882       -2.77766
C          2.62529       -1.62419       -1.08354
C          3.67204       -2.45273       -0.66819
C          4.88290       -2.46434       -1.36049
C          5.06815       -1.64873       -2.47563
C          4.03948       -0.79831       -2.88427
C          2.83311       -0.78080       -2.18804
C          0.82139        0.71095        2.89197
C          1.81642        1.43838        2.03277
C          1.49061        2.79632        1.64055
C          2.47960        3.76136        1.31684
C          2.14255        5.06737        0.98423
C          0.80436        5.47565        0.95881
C         -0.18866        4.55235        1.29658
C          0.14225        3.24639        1.63733
C          3.06531        0.80003        1.66657
C          3.62587       -0.23787        2.45144
C          4.86756       -0.78233        2.14986
C          5.59071       -0.33519        1.04220
C          5.02673        0.63366        0.20949
C          3.78556        1.17715        0.50426
H         -4.77538        0.52466        1.66210
H         -5.16892        0.59047        4.11162
H         -3.23353        0.32675        5.66063
H         -0.98311       -0.03069        4.77852
H         -0.18496       -1.84702        4.40258
H          0.69943       -4.09579        4.74536
H          1.72920       -5.34854        2.84901
H          1.82482       -4.28573        0.61363
H         -3.95290       -2.04724        1.14653
H         -5.17144       -3.88476        0.02190
H         -5.09537       -4.10098       -2.45156
H         -3.74981       -2.49496       -3.78926
H         -2.52411       -0.66661       -2.66270
H         -5.11817        0.52622       -0.90591
H         -6.38173        2.50907       -1.67126
H         -5.27301        4.72912       -1.78551
H         -2.88065        4.94825       -1.12871
H         -1.62099        2.95987       -0.37597
H         -1.11728       -3.61668        0.21524
H         -2.30305       -5.28079       -1.15458
H         -1.79154       -5.50642       -3.57826
H         -0.08584       -4.02081       -4.61335
H          1.12472       -2.37536       -3.23823
H          3.55481       -3.07465        0.20953
H          5.68647       -3.11118       -1.02111
H          6.01069       -1.66569       -3.01458
H          4.17825       -0.14586       -3.74196
H          2.04180       -0.10536       -2.49300
H          0.22093        1.45554        3.41550
H          1.34815        0.16139        3.68026
H          3.52495        3.48504        1.37467
H          2.93183        5.78086        0.76409
H         -1.23316        4.84990        1.29637
H         -0.65431        2.55898        1.89367
H          3.09378       -0.60348        3.32042
H          5.27528       -1.56187        2.78690
H          5.54133        0.93659       -0.69641
H          3.33308        1.87807       -0.18483
H          0.54431        6.49848        0.70434
H          6.55973       -0.76351        0.80777
N          0.80665        2.27261       -1.99182
C          0.44762        1.48292       -1.19599
C          1.23229        3.29121       -2.90681
C          0.33629        4.52348       -2.69729
C          2.70318        3.61942       -2.60018
C          1.08146        2.73801       -4.33376
H         -0.71195        4.26673       -2.87236
H          0.43846        4.89539       -1.67545
H          0.62755        5.31428       -3.39497
H          3.32401        2.72554       -2.70964
H          3.06383        4.38442       -3.29393
H          2.80165        3.99284       -1.57855
H          1.39820        3.49379       -5.05802
H          1.69940        1.84583       -4.46848
H          0.04013        2.47412       -4.53568

109
Complex 10-triplet
Ni         0.18970       -0.01336        0.40869
P          0.54970        2.13505        0.06568
P          1.96354       -1.39089        0.28756
C          1.03218        2.03214       -1.68838
C          1.77540        3.03023       -2.32598
C          2.24684        2.83834       -3.62320
C          1.96361        1.63768       -4.27552
C          1.21379        0.64595       -3.64366
C          0.72184        0.80976       -2.33649
C         -0.05609       -0.26704       -1.59983
C          0.46048       -1.63101       -2.00539
C          0.01495       -2.32133       -3.14406
C          0.65037       -3.47449       -3.59452
C          1.77229       -3.97117       -2.92497
C          2.21687       -3.32831       -1.77460
C          1.54186       -2.19822       -1.29116
C          1.87257        3.13085        0.85136
C          1.79123        4.52173        1.00521
C          2.85458        5.22916        1.56624
C          4.00803        4.55717        1.97424
C          4.09270        3.17146        1.82945
C          3.02765        2.46188        1.27967
C         -0.89957        3.24190        0.13111
C         -1.56611        3.37302        1.35901
C         -2.69521        4.18119        1.46089
C         -3.17801        4.85617        0.33682
C         -2.52745        4.71876       -0.88950
C         -1.38872        3.91812       -0.99311
C          3.68426       -0.79736        0.07063
C          3.94820       -0.02256       -1.07211
C          5.18097        0.60276       -1.22848
C          6.17064        0.46270       -0.25277
C          5.92190       -0.32130        0.87355
C          4.68595       -0.95051        1.03666
C          2.02227       -2.68938        1.57892
C          1.72312       -4.03876        1.35200
C          1.67258       -4.93789        2.41847
C          1.92013       -4.50614        3.72076
C          2.20149       -3.15893        3.95948
C          2.23609       -2.25662        2.90007
C         -1.57577       -0.04626       -1.72407
C         -2.42796       -0.63525       -0.53424
C         -3.84463       -0.07574       -0.68074
C         -4.02175        1.30681       -0.51037
C         -5.27562        1.89837       -0.63228
C         -6.39381        1.12001       -0.93609
C         -6.23460       -0.25342       -1.10959
C         -4.97572       -0.84369       -0.98255
C         -2.33272       -2.16444       -0.58748
C         -2.75165       -2.85929       -1.73284
C         -2.60760       -4.23963       -1.83959
C         -2.02138       -4.96715       -0.80315
C         -1.59839       -4.29591        0.34084
C         -1.75667       -2.91252        0.44731
H          2.01980        3.94091       -1.78764
H          2.83938        3.60637       -4.11047
H          2.33235        1.46763       -5.28329
H          1.02318       -0.28361       -4.16707
H         -0.82939       -1.92941       -3.70022
H          0.28502       -3.97668       -4.48575
H          2.28724       -4.85292       -3.29347
H          3.08325       -3.70753       -1.24093
H          0.89677        5.04813        0.68929
H          2.78240        6.30646        1.68282
H          4.83511        5.11161        2.40747
H          4.98454        2.63712        2.14125
H          3.09680        1.38693        1.17366
H         -1.21771        2.81095        2.21878
H         -3.21078        4.26816        2.41175
H         -4.06344        5.47960        0.41615
H         -2.90611        5.23247       -1.76777
H         -0.88493        3.80905       -1.94731
H          3.18412        0.10428       -1.82994
H          5.36211        1.20778       -2.11133
H          7.12944        0.95771       -0.37205
H          6.69130       -0.44895        1.62941
H          4.50598       -1.55816        1.91622
H          1.50429       -4.38368        0.34968
H          1.43627       -5.98051        2.22688
H          1.87964       -5.20937        4.54672
H          2.37516       -2.80820        4.97213
H          2.41075       -1.20234        3.09730
H         -1.75460        1.03160       -1.73819
H         -1.99335       -0.41947       -2.67054
H         -3.17112        1.92380       -0.25428
H         -5.37209        2.96955       -0.48454
H         -7.09444       -0.87725       -1.33675
H         -4.88863       -1.91761       -1.08510
H         -3.18426       -2.30925       -2.56128
H         -2.94050       -4.74563       -2.74111
H         -1.13810       -4.83950        1.15946
H         -1.42111       -2.41417        1.34810
H         -7.37411        1.57709       -1.03194
H         -1.89798       -6.04252       -0.88865
N         -2.03807        0.05759        1.95904
C         -1.69215       -0.11955        0.75654
C         -3.21989       -0.20765        2.80374
C         -3.84388        1.15384        3.14807
C         -4.30312       -1.14823        2.24964
C         -2.62968       -0.83816        4.08140
H         -3.09782        1.81242        3.60198
H         -4.23466        1.63460        2.24856
H         -4.66737        1.02166        3.85795
H         -3.86574       -2.04277        1.80111
H         -4.95118       -1.46945        3.07269
H         -4.92820       -0.65898        1.50724
H         -3.40903       -0.98201        4.83716
H         -2.18558       -1.81323        3.85563
H         -1.84644       -0.19646        4.49281

109
TS12
Ni         0.14215        0.37349       -0.21635
P          0.61180       -1.78859       -0.08741
P         -2.08440        0.48203        0.32015
C         -0.09544       -2.39632       -1.64430
C         -0.14655       -3.75551       -1.99116
C         -0.78561       -4.16423       -3.15619
C         -1.37064       -3.19957       -3.98008
C         -1.29330       -1.84876       -3.65210
C         -0.63930       -1.39831       -2.48946
C         -0.50900        0.07767       -2.13771
C         -1.82385        0.78425       -2.39220
C         -2.24309        1.22040       -3.66315
C         -3.48694        1.81465       -3.85908
C         -4.37191        1.96887       -2.78824
C         -3.98394        1.54690       -1.51974
C         -2.71169        0.99856       -1.31574
C         -0.31735       -2.54878        1.30775
C         -1.18665       -3.63596        1.17449
C         -1.87615       -4.12971        2.28182
C         -1.70377       -3.55033        3.53715
C         -0.84890       -2.45681        3.67977
C         -0.17203       -1.95183        2.57198
C          2.25239       -2.60132        0.05535
C          2.90852       -2.62216        1.29581
C          4.19897       -3.13316        1.41275
C          4.86062       -3.63664        0.29132
C          4.21518       -3.62949       -0.94508
C          2.92406       -3.11535       -1.06360
C         -3.25315       -0.87870        0.71595
C         -3.50556       -1.82316       -0.29551
C         -4.36308       -2.89436       -0.06675
C         -4.98201       -3.04912        1.17516
C         -4.73195       -2.12065        2.18437
C         -3.87487       -1.04345        1.95925
C         -2.42738        1.82286        1.51072
C         -2.85683        3.10197        1.13742
C         -2.94463        4.12056        2.08726
C         -2.60746        3.87899        3.41756
C         -2.15526        2.61175        3.79519
C         -2.04864        1.59835        2.84765
C          0.73137        0.72554       -2.83040
C          1.50834        1.59909       -1.84976
C          2.95705        1.40967       -1.72573
C          3.86011        2.49286       -1.60738
C          5.23429        2.29053       -1.50382
C          5.76886        1.00042       -1.51482
C          4.89836       -0.08521       -1.64718
C          3.52956        0.11902       -1.75658
C          0.88214        2.81926       -1.36285
C         -0.26034        3.38554       -1.98441
C         -0.89541        4.51307       -1.47745
C         -0.42444        5.13964       -0.32270
C          0.71332        4.62190        0.30462
C          1.35186        3.50122       -0.20285
H          0.31502       -4.49181       -1.34022
H         -0.83413       -5.21713       -3.41591
H         -1.88203       -3.50152       -4.88988
H         -1.75550       -1.12412       -4.31144
H         -1.57292        1.10446       -4.51006
H         -3.77529        2.14586       -4.85288
H         -5.35016        2.41351       -2.94262
H         -4.66279        1.65680       -0.67952
H         -1.35163       -4.08214        0.20237
H         -2.56452       -4.95880        2.15543
H         -2.24686       -3.93502        4.39481
H         -0.71965       -1.98631        4.65022
H          0.45599       -1.07524        2.68319
H          2.39973       -2.25295        2.17848
H          4.68701       -3.14213        2.38299
H          5.86627       -4.03494        0.38211
H          4.71538       -4.02622       -1.82355
H          2.43770       -3.11195       -2.03235
H         -3.03734       -1.71542       -1.26718
H         -4.54847       -3.60851       -0.86374
H         -5.65393       -3.88338        1.35290
H         -5.20992       -2.22798        3.15377
H         -3.70886       -0.32272        2.75093
H         -3.09626        3.31093        0.10308
H         -3.27306        5.10897        1.78016
H         -2.68032        4.67401        4.15339
H         -1.87096        2.41892        4.82560
H         -1.65142        0.62917        3.13551
H          1.39342       -0.06356       -3.19091
H          0.45670        1.29971       -3.73258
H          3.47502        3.50578       -1.63102
H          5.89337        3.15138       -1.42731
H          5.28228       -1.10070       -1.64608
H          2.87595       -0.73769       -1.83606
H         -0.64180        2.94709       -2.89278
H         -1.76654        4.90437       -1.99572
H          1.09861        5.09132        1.20558
H          2.22601        3.11836        0.30399
H          6.83951        0.84430       -1.42596
H         -0.92950        6.01098        0.08154
N          2.08124        0.99280        2.01293
C          1.22229        0.92273        1.21332
C          3.26607        1.20675        2.80184
C          4.47984        0.85527        1.92664
C          3.29538        2.68665        3.21850
C          3.18998        0.29672        4.03742
H          4.42733       -0.18278        1.59301
H          4.51637        1.49193        1.04109
H          5.39851        0.99784        2.50400
H          2.40148        2.94593        3.79187
H          4.17795        2.87543        3.83616
H          3.34446        3.33232        2.33845
H          4.07445        0.45059        4.66153
H          2.30008        0.52160        4.63187
H          3.15667       -0.75396        3.73964

109
TS13
Ni        -0.35300        0.02035       -0.41066
P         -1.76704        1.64352       -0.07185
P         -0.74533       -2.10980       -0.33828
C         -2.18682        1.29541        1.67446
C         -3.35932        1.77336        2.26781
C         -3.72196        1.36449        3.54966
C         -2.89938        0.46681        4.23017
C         -1.72215        0.00001        3.64606
C         -1.31885        0.40562        2.36119
C         -0.05235       -0.09058        1.69107
C          0.26983       -1.50486        2.12519
C          0.91942       -1.82263        3.32851
C          1.07024       -3.14174        3.74687
C          0.54222       -4.18925        2.98723
C         -0.08191       -3.90489        1.77636
C         -0.16811       -2.58170        1.32393
C         -3.39767        1.74860       -0.90837
C         -4.10241        2.94690       -1.08372
C         -5.35913        2.94049       -1.68990
C         -5.92537        1.73921       -2.11958
C         -5.22710        0.54214       -1.95044
C         -3.96691        0.54795       -1.35699
C         -1.17924        3.37819       -0.10185
C         -0.70284        3.88417       -1.32191
C         -0.17753        5.17049       -1.39751
C         -0.10550        5.96481       -0.24921
C         -0.56675        5.46620        0.96847
C         -1.10861        4.18105        1.04259
C         -2.48853       -2.67389       -0.39327
C         -3.30299       -2.31446        0.69537
C         -4.67469       -2.54266        0.65368
C         -5.25668       -3.13212       -0.47181
C         -4.45263       -3.50079       -1.55043
C         -3.07524       -3.27460       -1.51334
C          0.15795       -3.13077       -1.56617
C          1.10360       -4.11476       -1.25078
C          1.85039       -4.72794       -2.25817
C          1.65725       -4.37778       -3.59399
C          0.71903       -3.39575       -3.92015
C         -0.01006       -2.76692       -2.91371
C          1.10054        0.92175        1.84255
C          2.29316        0.72625        0.88804
C          3.10752        1.94261        0.62986
C          2.48353        3.18381        0.38301
C          3.22558        4.32279        0.09282
C          4.62057        4.26724        0.03517
C          5.25785        3.04786        0.26472
C          4.51470        1.90435        0.55159
C          3.06950       -0.52685        1.21639
C          3.83041       -0.54604        2.39864
C          4.50902       -1.69160        2.80503
C          4.44093       -2.85409        2.03590
C          3.69684       -2.84822        0.85851
C          3.02102       -1.69744        0.45327
H         -4.01157        2.43415        1.70476
H         -4.64221        1.72353        4.00002
H         -3.17469        0.12404        5.22387
H         -1.10740       -0.70381        4.19456
H          1.31112       -1.02127        3.94572
H          1.58404       -3.35458        4.67983
H          0.62877       -5.21538        3.33109
H         -0.49008       -4.70998        1.17252
H         -3.66690        3.88303       -0.74981
H         -5.89729        3.87435       -1.82389
H         -6.90498        1.73749       -2.58830
H         -5.65641       -0.39910       -2.27914
H         -3.42299       -0.38131       -1.23455
H         -0.73354        3.25579       -2.20758
H          0.18943        5.55027       -2.34614
H          0.31398        6.96476       -0.30474
H         -0.50633        6.07685        1.86423
H         -1.46690        3.79521        1.99071
H         -2.86223       -1.83577        1.56397
H         -5.29160       -2.25088        1.49803
H         -6.32807       -3.30446       -0.50552
H         -4.89567       -3.96920       -2.42456
H         -2.45989       -3.56659       -2.35745
H          1.27762       -4.38456       -0.21722
H          2.58556       -5.48297       -1.99516
H          2.23919       -4.85756       -4.37479
H          0.56912       -3.10617       -4.95586
H         -0.70114       -1.96784       -3.16841
H          0.68673        1.92153        1.70117
H          1.50986        0.92783        2.86969
H          1.40482        3.25261        0.38718
H          2.70445        5.25536       -0.09747
H          6.34125        2.98175        0.22065
H          5.03263        0.97101        0.73425
H          3.88245        0.35221        3.00651
H          5.08656       -1.67778        3.72493
H          3.63349       -3.74230        0.24642
H          2.43356       -1.71996       -0.45380
H          5.19916        5.15775       -0.19057
H          4.96286       -3.75231        2.35173
N          2.04049        0.45459       -1.95814
C          1.43723        0.41199       -0.91321
C          3.13645        0.60358       -2.88212
C          3.47418        2.09841       -3.00964
C          4.35278       -0.19617       -2.38590
C          2.66807        0.04546       -4.23899
H          2.58799        2.66191       -3.31445
H          3.83345        2.50232       -2.06386
H          4.25073        2.23415       -3.76917
H          4.10346       -1.25525       -2.28513
H          5.17115       -0.09775       -3.10630
H          4.69169        0.17401       -1.41865
H          3.46943        0.13163       -4.97935
H          2.38898       -1.00695       -4.14101
H          1.79770        0.60109       -4.59939

109
Complex 5-triplet
Ni         0.10644        0.37457       -0.23260
P          2.19029        1.12074        0.02909
P         -1.99676        1.06786       -0.13286
C          2.25543        1.19009        1.84043
C          3.34291        1.74334        2.52790
C          3.23784        2.05440        3.88046
C          2.01659        1.83640        4.52102
C          0.95362        1.23260        3.85224
C          1.05531        0.81990        2.50972
C          0.03481       -0.02469        1.77356
C         -1.36703        0.06410        2.34877
C         -1.68776       -0.37682        3.64676
C         -2.98738       -0.32361        4.14190
C         -4.02479        0.16401        3.34304
C         -3.74183        0.59381        2.05203
C         -2.43090        0.54245        1.56051
C          2.32345        2.87397       -0.53007
C          2.51456        3.94978        0.34864
C          2.47521        5.26375       -0.12053
C          2.24419        5.52712       -1.47029
C          2.03828        4.46466       -2.35159
C          2.06480        3.15332       -1.88423
C          3.71997        0.28666       -0.52401
C          4.22449        0.46860       -1.82049
C          5.30775       -0.28430       -2.26846
C          5.90493       -1.22677       -1.42905
C          5.41523       -1.40661       -0.13608
C          4.32886       -0.65819        0.31428
C         -2.30960        2.87660       -0.15476
C         -1.20735        3.73302       -0.03839
C         -1.38462        5.11561        0.00185
C         -2.66798        5.65521       -0.07789
C         -3.77331        4.80886       -0.19598
C         -3.59721        3.42720       -0.23281
C         -3.28088        0.36288       -1.21721
C         -3.82853       -0.89550       -0.93153
C         -4.69822       -1.50000       -1.83772
C         -5.02618       -0.86314       -3.03453
C         -4.47493        0.38564       -3.32898
C         -3.60205        0.99367       -2.42963
C          0.56363       -1.49289        1.71975
C          0.13301       -2.38165        0.50290
C          1.17123       -3.51600        0.43011
C          0.98286       -4.70512        1.14420
C          1.96711       -5.69470        1.16689
C          3.16316       -5.51234        0.47475
C          3.36470       -4.32795       -0.23547
C          2.38056       -3.34266       -0.25592
C         -1.27361       -3.00054        0.60005
C         -2.04284       -2.98324        1.76608
C         -3.30953       -3.57152        1.81341
C         -3.82186       -4.22619        0.69613
C         -3.04414       -4.29481       -0.46267
C         -1.79218       -3.68983       -0.50940
H          4.25955        1.96184        1.98722
H          4.07653        2.48939        4.41444
H          1.89456        2.11818        5.56318
H          0.03365        1.06468        4.39500
H         -0.90699       -0.80722        4.26577
H         -3.19565       -0.67691        5.14777
H         -5.04158        0.19841        3.72161
H         -4.54253        0.95152        1.41255
H          2.67491        3.76612        1.40320
H          2.62450        6.08315        0.57639
H          2.21153        6.55052       -1.83078
H          1.83758        4.65637       -3.40111
H          1.84781        2.34466       -2.57208
H          3.78281        1.20692       -2.47977
H          5.68714       -0.13226       -3.27426
H          6.74721       -1.81414       -1.78095
H          5.86830       -2.13928        0.52386
H          3.94953       -0.81283        1.31770
H         -0.20741        3.31892        0.01755
H         -0.51645        5.76097        0.08541
H         -2.80947        6.73152       -0.05203
H         -4.77375        5.22632       -0.26007
H         -4.45884        2.77643       -0.33861
H         -3.57241       -1.40705       -0.01191
H         -5.10655       -2.47709       -1.60338
H         -5.70238       -1.33883       -3.73825
H         -4.72033        0.88428       -4.26182
H         -3.17212        1.96178       -2.66608
H          1.65247       -1.43246        1.65550
H          0.37050       -2.03546        2.65672
H          0.05379       -4.86389        1.68066
H          1.79394       -6.61005        1.72585
H          4.28997       -4.16477       -0.78026
H          2.54925       -2.43383       -0.81591
H         -1.66631       -2.50771        2.65628
H         -3.88695       -3.51389        2.73138
H         -3.41689       -4.81802       -1.33875
H         -1.19459       -3.73357       -1.41105
H          3.92784       -6.28362        0.48647
H         -4.80477       -4.68725        0.72966
N          0.23223       -2.05098       -1.89245
C          0.15909       -1.47487       -0.76746
C          0.19907       -1.40833       -3.20717
C          1.25469       -2.12929       -4.06188
C         -1.20583       -1.64654       -3.78469
C          0.51342        0.09309       -3.19009
H          2.25580       -1.96137       -3.65137
H          1.06606       -3.20581       -4.05859
H          1.23744       -1.76781       -5.09582
H         -1.96144       -1.15770       -3.16750
H         -1.27784       -1.25370       -4.80477
H         -1.42775       -2.71703       -3.80939
H          0.45461        0.51666       -4.19832
H         -0.19860        0.63741       -2.55793
H          1.52431        0.25172       -2.80737

109
Complex 6-1-triplet
Ni        -0.06250        0.33476       -0.16908
P         -2.32008        0.12261       -0.05993
P          1.14028       -1.52317        0.27654
C         -2.61039       -0.64105        1.58030
C         -3.77274       -1.35695        1.88680
C         -3.90514       -2.01411        3.10868
C         -2.86964       -1.94336        4.04060
C         -1.71333       -1.22277        3.75051
C         -1.56153       -0.55946        2.52314
C         -0.30842        0.19798        2.23456
C          0.98635       -0.35071        2.76177
C          1.45783        0.04355        4.01929
C          2.67438       -0.43851        4.50330
C          3.43288       -1.31734        3.72962
C          2.97974       -1.70574        2.46954
C          1.75886       -1.23078        1.98119
C         -3.22182       -0.95526       -1.23090
C         -3.02695       -2.34176       -1.14030
C         -3.58477       -3.19364       -2.08910
C         -4.33512       -2.67476       -3.14620
C         -4.53198       -1.29750       -3.24158
C         -3.98207       -0.44030       -2.28820
C         -3.31242        1.66691       -0.00282
C         -3.15306        2.59781       -1.04022
C         -3.86805        3.79343       -1.04044
C         -4.73360        4.08946        0.01401
C         -4.88349        3.18002        1.06061
C         -4.18390        1.97271        1.05059
C          0.20813       -3.10216        0.36008
C         -0.00173       -3.83167       -0.82146
C         -0.79828       -4.97408       -0.81429
C         -1.42180       -5.38980        0.36450
C         -1.22177       -4.66677        1.54130
C         -0.40030       -3.53984        1.54273
C          2.63490       -2.03994       -0.65312
C          3.25624       -1.11775       -1.50121
C          4.41484       -1.46773       -2.19434
C          4.96271       -2.74060       -2.04741
C          4.34688       -3.66982       -1.20500
C          3.18800       -3.32390       -0.51391
C         -0.33690        1.50422        1.80095
C          1.70229        2.54744       -0.62440
C          1.15677        3.68589        0.03494
C          1.91279        4.48566        0.93696
C          1.33611        5.56483        1.59233
C         -0.00796        5.89798        1.38341
C         -0.76462        5.13865        0.48089
C         -0.19541        4.06817       -0.18822
C          3.11169        2.13714       -0.42785
C          3.55818        1.60440        0.79195
C          4.86858        1.14890        0.93594
C          5.76051        1.23486       -0.13255
C          5.33003        1.76970       -1.34966
C          4.01553        2.20579       -1.50143
H         -4.56213       -1.42772        1.14584
H         -4.80384       -2.58242        3.32627
H         -2.95851       -2.45328        4.99512
H         -0.90934       -1.18051        4.47713
H          0.87353        0.74631        4.60521
H          3.03445       -0.11652        5.47550
H          4.38536       -1.68561        4.09813
H          3.59159       -2.35132        1.85032
H         -2.44333       -2.75308       -0.32674
H         -3.42434       -4.26315       -2.00062
H         -4.76445       -3.33976       -3.88930
H         -5.11842       -0.88558       -4.05724
H         -4.15240        0.62713       -2.36724
H         -2.44983        2.39382       -1.83909
H         -3.73265        4.50003       -1.85326
H         -5.28094        5.02692        0.02321
H         -5.54818        3.40773        1.88841
H         -4.31064        1.27226        1.86804
H          0.46098       -3.50560       -1.74672
H         -0.94233       -5.53297       -1.73399
H         -2.05450       -6.27199        0.36597
H         -1.69970       -4.97986        2.46440
H         -0.23878       -2.99762        2.46490
H          2.83238       -0.13118       -1.62645
H          4.88500       -0.73570       -2.84167
H          5.86413       -3.01253       -2.58847
H          4.76708       -4.66458       -1.08991
H          2.70403       -4.05448        0.12590
H         -1.26899        2.04000        1.66736
H          0.55802        2.11017        1.82257
H          2.95427        4.24076        1.11278
H          1.93863        6.15548        2.27727
H         -1.80779        5.38315        0.30132
H         -0.78166        3.49074       -0.88875
H          2.86629        1.52487        1.62328
H          5.18357        0.71735        1.88118
H          6.02047        1.83875       -2.18588
H          3.65670        2.58065       -2.45375
H         -0.45442        6.73756        1.90708
H          6.78108        0.88065       -0.02248
N          1.03330        1.58401       -2.68849
C          0.87723        1.60356       -1.41264
C          0.35545        0.63792       -3.59360
C         -0.94156        1.30503       -4.07879
C          1.31651        0.45311       -4.78062
C          0.02548       -0.74442       -3.01138
H         -1.67674        1.32564       -3.27069
H         -0.74329        2.33209       -4.39768
H         -1.38220        0.75119       -4.91473
H          2.25364        0.00242       -4.43818
H          0.88026       -0.19625       -5.54774
H          1.55246        1.42285       -5.22679
H         -0.51748       -1.35081       -3.74391
H          0.93528       -1.27795       -2.73213
H         -0.61941       -0.66700       -2.13208

109
TS14
Ni        -0.25282       -0.03936       -0.23695
P         -2.03165        1.19880       -0.03499
P         -0.08857       -2.19923       -0.21914
C         -2.31644        1.05311        1.75979
C         -3.51829        1.48824        2.33465
C         -3.77156        1.28339        3.68614
C         -2.81380        0.62030        4.45337
C         -1.62102        0.18596        3.87925
C         -1.31803        0.39766        2.52125
C         -0.00226       -0.03340        1.86336
C          0.44065       -1.40142        2.36766
C          0.91854       -1.62708        3.67383
C          1.33286       -2.88484        4.10335
C          1.29866       -3.97427        3.22931
C          0.84980       -3.78155        1.92777
C          0.42301       -2.51528        1.50506
C         -3.67346        0.76462       -0.74110
C         -4.12859       -0.54576       -0.52535
C         -5.35879       -0.95729       -1.02898
C         -6.14774       -0.07072       -1.76594
C         -5.70077        1.23100       -1.98792
C         -4.47178        1.65037       -1.47468
C         -1.88969        2.98826       -0.39718
C         -1.55760        3.35682       -1.71089
C         -1.38727        4.69556       -2.05181
C         -1.53109        5.68674       -1.07723
C         -1.84487        5.32852        0.23351
C         -2.02787        3.98681        0.57333
C         -1.61987       -3.16892       -0.46538
C         -2.17075       -3.22504       -1.75655
C         -3.39020       -3.85623       -1.97959
C         -4.09225       -4.42054       -0.91083
C         -3.56365       -4.34943        0.37782
C         -2.33077       -3.73289        0.60122
C          1.17685       -3.09922       -1.19966
C          2.45040       -2.51133       -1.26785
C          3.47632       -3.13489       -1.97316
C          3.24279       -4.34467       -2.63106
C          1.98017       -4.93356       -2.56812
C          0.95227       -4.31871       -1.85083
C          1.06501        1.08585        2.08980
C          2.21776        1.28896        1.09348
C          2.56153        2.72195        0.87068
C          3.84270        3.22201        1.16772
C          4.14617        4.57249        1.00388
C          3.17918        5.45970        0.53257
C          1.90099        4.98122        0.23540
C          1.59730        3.63518        0.40654
C          3.33594        0.33096        0.99572
C          3.50598       -0.74548        1.88344
C          4.53480       -1.67090        1.72373
C          5.44485       -1.54254        0.67628
C          5.31813       -0.46075       -0.20160
C          4.28875        0.45854       -0.04445
H         -4.26728        1.96042        1.70576
H         -4.70577        1.61510        4.12851
H         -2.99619        0.43325        5.50802
H         -0.91845       -0.34124        4.50875
H          1.01763       -0.78863        4.35552
H          1.70085       -3.01234        5.11747
H          1.63315       -4.95404        3.55597
H          0.84807       -4.60801        1.22322
H         -3.51866       -1.24090        0.04126
H         -5.69224       -1.97421       -0.85173
H         -7.10494       -0.39388       -2.16417
H         -6.31086        1.92752       -2.55574
H         -4.13959        2.66859       -1.64305
H         -1.42897        2.58470       -2.46395
H         -1.13290        4.96621       -3.07206
H         -1.39055        6.73113       -1.33845
H         -1.94575        6.09406        0.99678
H         -2.26629        3.71433        1.59510
H         -1.63939       -2.76483       -2.58480
H         -3.80272       -3.89437       -2.98307
H         -5.04802       -4.90616       -1.08275
H         -4.10773       -4.77922        1.21354
H         -1.92292       -3.68357        1.60467
H          2.63929       -1.56923       -0.76745
H          4.45674       -2.67111       -1.99967
H          4.04143       -4.82648       -3.18716
H          1.79307       -5.87720       -3.07233
H         -0.02355       -4.78880       -1.80009
H          0.51898        2.03121        2.11510
H          1.51720        1.00328        3.09537
H          4.60123        2.54629        1.54578
H          5.14123        4.93076        1.25209
H          1.13519        5.65266       -0.13772
H          0.60992        3.27518        0.15222
H          2.83340       -0.86084        2.71569
H          4.61801       -2.49428        2.42670
H          6.02455       -0.33586       -1.01772
H          4.18977        1.27734       -0.74444
H          3.41692        6.51093        0.39909
H          6.24366       -2.26633        0.54675
N          1.93429        1.15726       -1.79439
C          1.27358        0.82187       -0.84271
C          1.92337        1.08237       -3.24847
C          1.74259        2.51352       -3.77497
C          3.27448        0.50818       -3.69877
C          0.77530        0.16994       -3.71310
H          0.79521        2.93190       -3.42631
H          2.54791        3.15638       -3.41022
H          1.75212        2.51936       -4.86936
H          3.41521       -0.49677       -3.29386
H          3.31438        0.45465       -4.79110
H          4.09508        1.14132       -3.35075
H          0.75346        0.10893       -4.80560
H          0.90466       -0.83724       -3.30739
H         -0.18751        0.55716       -3.36540

109
TS15
Ni        -0.05157       -0.03883       -0.21398
P         -2.26185       -0.37400        0.00862
P          1.59064       -1.50812        0.01525
C         -2.33333       -1.00581        1.71290
C         -3.43270       -1.74013        2.17481
C         -3.39142       -2.38679        3.40503
C         -2.22982       -2.29601        4.17472
C         -1.14380       -1.54632        3.73296
C         -1.16744       -0.86181        2.50110
C          0.01265       -0.04176        2.07599
C          1.34739       -0.52510        2.57452
C          1.81849       -0.18530        3.85148
C          3.07508       -0.60178        4.28764
C          3.88932       -1.36537        3.44812
C          3.44532       -1.69801        2.17085
C          2.18367       -1.28061        1.73283
C         -3.13850       -1.65308       -0.97016
C         -2.38971       -2.76998       -1.36769
C         -2.99260       -3.81156       -2.06851
C         -4.34914       -3.74576       -2.38984
C         -5.10130       -2.63703       -1.99928
C         -4.50209       -1.59646       -1.28948
C         -3.39721        1.05715       -0.02632
C         -3.80658        1.58041       -1.26248
C         -4.63457        2.69807       -1.31825
C         -5.05156        3.31890       -0.13855
C         -4.63727        2.81427        1.09272
C         -3.82040        1.68517        1.15100
C          1.02421       -3.24293       -0.07961
C          1.01615       -3.92560       -1.30667
C          0.39716       -5.17031       -1.41665
C         -0.24151       -5.73800       -0.31255
C         -0.24889       -5.05710        0.90664
C          0.38225       -3.82145        1.02634
C          3.12319       -1.44834       -0.98339
C          3.50111       -0.20548       -1.51100
C          4.70362       -0.07102       -2.20309
C          5.53383       -1.17669       -2.38648
C          5.16073       -2.42024       -1.87153
C          3.96405       -2.55650       -1.16955
C         -0.09731        1.37158        1.89907
C          0.74152        2.50694        0.06579
C         -0.06261        3.69945        0.33109
C          0.33676        4.61553        1.32854
C         -0.43862        5.73025        1.63127
C         -1.63467        5.96440        0.94942
C         -2.04257        5.06574       -0.03996
C         -1.27522        3.94714       -0.34342
C          2.23586        2.63419        0.21478
C          3.01829        2.02487        1.19919
C          4.41193        2.12507        1.17804
C          5.05031        2.84869        0.17559
C          4.28113        3.48086       -0.80633
C          2.89359        3.37651       -0.78614
H         -4.30785       -1.83828        1.54024
H         -4.24063       -2.96859        3.74884
H         -2.16834       -2.80853        5.13051
H         -0.25893       -1.48881        4.35447
H          1.19559        0.42911        4.49475
H          3.42338       -0.32303        5.27765
H          4.87185       -1.68455        3.78169
H          4.09286       -2.25238        1.50015
H         -1.33662       -2.82755       -1.12043
H         -2.39660       -4.66960       -2.36113
H         -4.81854       -4.55363       -2.94306
H         -6.15788       -2.58197       -2.24405
H         -5.09412       -0.73964       -0.98803
H         -3.49086        1.09783       -2.18139
H         -4.94950        3.08737       -2.28157
H         -5.69161        4.19461       -0.18110
H         -4.95187        3.29712        2.01250
H         -3.51795        1.28462        2.11243
H          1.49163       -3.48104       -2.17492
H          0.40800       -5.69292       -2.36866
H         -0.73294       -6.70167       -0.40248
H         -0.75110       -5.48642        1.76801
H          0.35812       -3.29397        1.97333
H          2.85866        0.65562       -1.37983
H          4.98464        0.90287       -2.58980
H          6.46872       -1.07265       -2.92892
H          5.80366       -3.28391       -2.01300
H          3.68019       -3.52463       -0.77025
H         -1.08575        1.81065        1.81625
H          0.62356        2.01442        2.39041
H          1.27551        4.45158        1.84829
H         -0.10453        6.42364        2.39828
H         -2.96785        5.23542       -0.58060
H         -1.59916        3.26112       -1.11410
H          2.55573        1.44658        1.98141
H          4.98940        1.62031        1.94666
H          4.76521        4.05262       -1.59335
H          2.29531        3.82759       -1.56971
H         -2.23773        6.83700        1.18189
H          6.13370        2.92044        0.15410
N          0.51235        2.03061       -2.28572
C          0.41504        1.62410       -1.08140
C          0.25621        1.18963       -3.46324
C         -1.02603        1.73358       -4.11352
C          1.44909        1.40800       -4.41020
C          0.10538       -0.31564       -3.18900
H         -1.88099        1.57906       -3.44977
H         -0.92943        2.80819       -4.29007
H         -1.22978        1.23349       -5.06638
H          2.36909        1.02682       -3.95734
H          1.29349        0.89071       -5.36316
H          1.58182        2.47552       -4.60462
H         -0.12632       -0.85313       -4.11442
H          1.02937       -0.73367       -2.78360
H         -0.71567       -0.51423       -2.49122

109
1-CNtBu-noP
Ni         1.42967        0.43535        0.24324
P          1.04839       -1.69893        0.55540
P         -3.59645        0.72398       -1.03849
C         -0.06300       -1.90221       -0.86687
C         -0.24330       -3.08123       -1.59185
C         -0.90482       -3.04068       -2.81866
C         -1.33280       -1.81200       -3.32261
C         -1.16933       -0.63884       -2.58502
C         -0.58521       -0.66344       -1.31245
C         -0.42772        0.52569       -0.38935
C         -1.40866        0.56854        0.77853
C         -0.89941        0.60345        2.08757
C         -1.71178        0.63033        3.21475
C         -3.09523        0.62416        3.06316
C         -3.63535        0.62793        1.78078
C         -2.81859        0.61622        0.63753
C          0.21457       -2.34526        2.04141
C         -1.02942       -2.98031        1.96174
C         -1.70700       -3.34112        3.12533
C         -1.14074       -3.08524        4.37444
C          0.10819       -2.46599        4.45978
C          0.77900       -2.08865        3.29899
C          2.43117       -2.85057        0.21948
C          2.92578       -3.75354        1.16636
C          4.05954       -4.51925        0.88619
C          4.70376       -4.39748       -0.34415
C          4.20888       -3.50359       -1.29844
C          3.08705       -2.72932       -1.01687
C         -5.23020        1.48334       -0.63270
C         -5.26577        2.88129       -0.50868
C         -6.45459        3.54078       -0.20590
C         -7.63510        2.81317       -0.04094
C         -7.61478        1.42512       -0.17506
C         -6.42057        0.76295       -0.46456
C         -4.06778       -1.03182       -1.35415
C         -3.74836       -2.07682       -0.47974
C         -4.02473       -3.40027       -0.82487
C         -4.64206       -3.69715       -2.03913
C         -4.98165       -2.66028       -2.91110
C         -4.68653       -1.34121       -2.57543
C         -0.19706        1.88581       -1.06941
C          1.17477        2.26306       -0.47501
C          2.21087        2.58931       -1.50757
C          2.99820        3.75286       -1.48168
C          3.95980        4.00687       -2.46210
C          4.15920        3.11315       -3.51320
C          3.36972        1.96056       -3.57205
C          2.42319        1.70407       -2.58647
C          1.15166        3.09255        0.77190
C         -0.03529        3.60544        1.32551
C         -0.04000        4.31549        2.52599
C          1.14464        4.54827        3.21966
C          2.34006        4.05493        2.68950
C          2.33963        3.34023        1.49763
H          0.17407       -4.01361       -1.22325
H         -1.05452       -3.95060       -3.39069
H         -1.81800       -1.76696       -4.29257
H         -1.53852        0.29853       -2.98288
H          0.17614        0.61150        2.21989
H         -1.26076        0.64493        4.20170
H         -3.75003        0.62833        3.92951
H         -4.71254        0.64765        1.66008
H         -1.47332       -3.16540        0.99020
H         -2.68054       -3.81686        3.05606
H         -1.67285       -3.36104        5.27958
H          0.54959       -2.26119        5.43038
H          1.73096       -1.56877        3.36520
H          2.42515       -3.86237        2.12230
H          4.43323       -5.21689        1.62967
H          5.58147       -4.99773       -0.56309
H          4.69829       -3.41214       -2.26357
H          2.71289       -2.02801       -1.75637
H         -4.35194        3.45278       -0.64929
H         -6.46275        4.62226       -0.10722
H         -8.56467        3.32619        0.18661
H         -8.52948        0.85309       -0.04829
H         -6.41162       -0.31748       -0.55752
H         -3.27561       -1.85152        0.46869
H         -3.75982       -4.20106       -0.13974
H         -4.85734       -4.72739       -2.30611
H         -5.46540       -2.88154       -3.85809
H         -4.93138       -0.54125       -3.26945
H         -0.10955        1.76818       -2.15030
H         -0.99095        2.62454       -0.90926
H          2.84979        4.47621       -0.68890
H          4.54527        4.92089       -2.40748
H          3.49906        1.25267       -4.38649
H          1.83490        0.79232       -2.64422
H         -0.98191        3.43057        0.83222
H         -0.98360        4.68280        2.91959
H          3.27797        4.21999        3.21305
H          3.27756        2.95492        1.11488
H          4.90522        3.31249       -4.27640
H          1.14023        5.09858        4.15560
N          4.39149        0.38282        0.16106
C          3.23892        0.45823        0.35679
C          5.78996        0.38506       -0.17009
C          5.92292       -0.01824       -1.64777
C          6.31880        1.81109        0.05391
C          6.49378       -0.63233        0.74151
H          5.51425       -1.01896       -1.80400
H          5.38799        0.68807       -2.28568
H          6.98049       -0.02275       -1.92741
H          6.19896        2.10653        1.09992
H          7.38188        1.85175       -0.20008
H          5.77550        2.51898       -0.57723
H          7.56143       -0.65833        0.50581
H          6.37572       -0.35524        1.79258
H          6.07545       -1.63143        0.59302

109
Complex 8-noP
Ni         0.80020        0.38247       -0.36676
P          2.49621       -0.94727        0.30279
P         -3.39582       -0.12095       -0.84257
C          1.85033       -2.59927       -0.14308
C          2.62008       -3.76221       -0.27910
C          2.00016       -4.97856       -0.55383
C          0.60997       -5.03208       -0.69452
C         -0.15407       -3.87291       -0.58047
C          0.45893       -2.64067       -0.31831
C         -0.35821       -1.37295       -0.29670
C         -1.36012       -1.29332        0.81274
C         -0.92146       -1.77659        2.06293
C         -1.69392       -1.69735        3.21183
C         -2.96887       -1.13552        3.14617
C         -3.44460       -0.68375        1.91861
C         -2.67549       -0.75520        0.74381
C          4.22170       -1.03612       -0.30456
C          5.34483       -1.06498        0.52843
C          6.62833       -1.07117       -0.02162
C          6.79900       -1.05359       -1.40477
C          5.68011       -1.02790       -2.24151
C          4.40158       -1.01525       -1.69593
C          2.67196       -1.05079        2.13461
C          2.87742       -2.25572        2.82073
C          2.94099       -2.27531        4.21414
C          2.81010       -1.09021        4.93970
C          2.61217        0.11565        4.26565
C          2.53643        0.13259        2.87407
C         -3.60615       -1.70518       -1.76913
C         -3.72097       -2.95383       -1.14126
C         -3.88024       -4.11529       -1.89735
C         -3.92272       -4.04459       -3.29088
C         -3.80703       -2.80740       -3.92524
C         -3.64690       -1.64705       -3.16820
C         -5.13718        0.27192       -0.36782
C         -5.43740        1.62239       -0.13454
C         -6.72248        2.01570        0.23790
C         -7.73336        1.06221        0.36154
C         -7.45185       -0.28242        0.11231
C         -6.16348       -0.67579       -0.24723
C         -0.40536       -0.68798       -1.53523
H          3.69906       -3.70608       -0.17295
H          2.59483       -5.88119       -0.65819
H          0.12305       -5.97839       -0.91190
H         -1.24427       -0.07147       -1.82411
H         -1.22875       -3.90835       -0.72259
H          0.07680       -2.19130        2.13108
H         -1.29588       -2.06539        4.15269
H         -3.59520       -1.06568        4.03046
H         -4.44816       -0.27916        1.86636
H          5.21795       -1.07751        1.60564
H          7.49437       -1.09118        0.63378
H          5.80634       -0.99962       -3.31928
H          3.53276       -0.96275       -2.34504
H          2.96789       -3.18233        2.26446
H          3.09018       -3.21752        4.73328
H          2.50384        1.04112        4.82371
H          2.33753        1.06347        2.35432
H         -3.67366       -3.01292       -0.05878
H         -3.96833       -5.07598       -1.39805
H         -3.83227       -2.74675       -5.00913
H         -3.54163       -0.68634       -3.66482
H         -4.65495        2.36689       -0.24831
H         -6.93617        3.06465        0.42068
H         -8.23770       -1.02702        0.19971
H         -5.95331       -1.72254       -0.43739
H          0.12965       -1.13138       -2.36910
H          7.79769       -1.05345       -1.83103
H         -4.04051       -4.94970       -3.87895
H          2.85582       -1.10776        6.02446
H         -8.73732        1.36540        0.64298
C          1.40963        1.85647       -1.23350
C          0.55851        3.03465       -1.47331
C          1.08746        4.34414       -1.50487
C         -0.84205        2.89823       -1.59480
C          0.25851        5.45711       -1.62561
H          2.15866        4.48042       -1.40905
C         -1.66829        4.00587       -1.73593
H         -1.27552        1.90839       -1.56547
C         -1.12291        5.29390       -1.74438
H          0.69040        6.45370       -1.62887
H         -2.74037        3.86414       -1.84073
C          2.83681        2.07850       -1.51547
C          3.80880        2.08908       -0.50033
C          3.26719        2.28733       -2.84100
C          5.15496        2.28445       -0.79592
H          3.49618        1.93753        0.52670
C          4.61743        2.45125       -3.13711
H          2.52866        2.29860       -3.63683
C          5.57015        2.45376       -2.11601
H          5.88440        2.27653        0.00781
H          4.92669        2.58487       -4.17003
H          6.62284        2.58090       -2.34743
H         -1.76862        6.16119       -1.84703
C         -0.04189        1.26379        0.98789
N         -0.57858        1.96273        1.76378
C         -1.32016        2.90452        2.55199
C         -1.37604        2.37764        3.99414
C         -0.58744        4.25433        2.47109
C         -2.73076        3.01683        1.95162
H         -1.86834        1.40257        4.02047
H         -0.36677        2.26627        4.40025
H         -1.93335        3.07747        4.62364
H         -0.52079        4.59040        1.43299
H         -1.13091        5.00469        3.05278
H          0.42507        4.16675        2.87467
H         -3.32150        3.73557        2.52733
H         -2.66856        3.35907        0.91585
H         -3.23224        2.04793        1.97451

109
TS16
Ni        -1.03523        0.51796        0.60879
P         -2.74977       -0.30315       -0.49578
P          3.36978       -0.96130        0.05125
C         -1.87352       -1.28239       -1.76641
C         -2.48864       -2.12568       -2.69511
C         -1.72896       -2.73193       -3.69551
C         -0.35630       -2.48117       -3.76690
C          0.26177       -1.65319       -2.83160
C         -0.48025       -1.06496       -1.79873
C          0.15413       -0.25086       -0.70380
C          1.28738        0.62108       -1.15930
C          0.89872        1.65691       -2.03579
C          1.78700        2.61167       -2.50476
C          3.12156        2.57292       -2.09189
C          3.54427        1.53564       -1.26981
C          2.66557        0.53032       -0.82175
C         -4.18623       -1.36274       -0.07881
C         -5.49493       -1.11543       -0.51391
C         -6.53268       -1.97352       -0.14728
C         -6.27321       -3.08844        0.65016
C         -4.97021       -3.34320        1.08299
C         -3.93415       -2.48544        0.72499
C         -3.47455        1.09768       -1.43286
C         -3.21427        1.32029       -2.79071
C         -3.68503        2.47504       -3.41879
C         -4.43121        3.41205       -2.70433
C         -4.69760        3.19555       -1.34922
C         -4.21322        2.05376       -0.71644
C          3.47084       -2.09054       -1.40785
C          3.84542       -1.66415       -2.69252
C          3.81633       -2.54860       -3.76898
C          3.39824       -3.86887       -3.58009
C          3.02158       -4.30241       -2.30979
C          3.06156       -3.41787       -1.23075
C          5.11718       -0.46343        0.34930
C          5.35885        0.29982        1.50453
C          6.65097        0.70462        1.83005
C          7.72715        0.33204        1.02160
C          7.50054       -0.44682       -0.11257
C          6.20435       -0.84027       -0.45004
C          0.22164       -1.01457        0.64648
H         -3.56106       -2.28787       -2.64300
H         -2.20563       -3.38264       -4.42246
H          0.24380       -2.94232       -4.54568
H          1.25938       -1.10910        0.96201
H          1.32767       -1.47827       -2.89005
H         -0.15007        1.71645       -2.30934
H          1.44025        3.39071       -3.17749
H          3.82855        3.32695       -2.42434
H          4.58862        1.48385       -0.98503
H         -5.70298       -0.25290       -1.13772
H         -7.54370       -1.77164       -0.48911
H         -4.75770       -4.19977        1.71464
H         -2.92896       -2.67963        1.08263
H         -2.64176        0.59223       -3.35438
H         -3.47308        2.63746       -4.47149
H         -5.27625        3.92091       -0.78473
H         -4.40022        1.90060        0.34245
H          4.13218       -0.62967       -2.85069
H          4.10644       -2.20598       -4.75788
H          2.68779       -5.32451       -2.15960
H          2.75379       -3.75078       -0.24384
H          4.52883        0.57206        2.14957
H          6.81955        1.30075        2.72205
H          8.33367       -0.74881       -0.74062
H          6.04171       -1.44328       -1.33601
H         -0.22259       -2.00036        0.53962
H         -7.08269       -3.75334        0.93637
H          3.36279       -4.55367       -4.42204
H         -4.80159        4.30593       -3.19699
H          8.73604        0.63950        1.27973
C         -0.42153       -0.37079        2.15421
C          0.60496        0.28287        3.00003
C          0.65490        0.08425        4.39342
C          1.54051        1.18180        2.44173
C          1.57375        0.76722        5.18966
H         -0.04016       -0.60649        4.85621
C          2.45989        1.85563        3.23489
H          1.52850        1.36412        1.37563
C          2.48390        1.65585        4.61948
H          1.58045        0.59605        6.26245
H          3.15820        2.54606        2.76941
C         -1.22111       -1.43045        2.83620
C         -2.45144       -1.08172        3.41666
C         -0.79921       -2.76551        2.94341
C         -3.23875       -2.03119        4.06188
H         -2.78896       -0.05482        3.32451
C         -1.60160       -3.72595        3.56249
H          0.16572       -3.05378        2.53854
C         -2.82389       -3.36318        4.12746
H         -4.19228       -1.73662        4.48970
H         -1.26164       -4.75642        3.61460
H         -3.44660       -4.10850        4.61289
H          3.20009        2.18563        5.24023
C         -0.92104        2.30305        0.55610
N         -0.90726        3.46733        0.37945
C         -0.74118        4.85240        0.05263
C         -1.09977        5.03750       -1.43180
C         -1.68580        5.67466        0.94366
C          0.72939        5.22286        0.31260
H         -0.43158        4.44176       -2.05672
H         -2.12705        4.71834       -1.62184
H         -0.99589        6.09093       -1.70908
H         -1.45275        5.51679        1.99989
H         -1.57876        6.73914        0.71580
H         -2.72414        5.38089        0.76788
H          0.89475        6.27804        0.07489
H          0.98549        5.05384        1.36194
H          1.38883        4.61152       -0.30858

109
Complex 6-noP
Ni         1.26822        0.49433       -0.27673
P          0.76052       -1.47037        0.44753
P         -3.94067        0.85318       -0.97265
C         -0.55930       -1.86605       -0.75023
C         -0.93835       -3.13367       -1.19185
C         -1.76277       -3.25539       -2.31176
C         -2.15368       -2.11326       -3.00935
C         -1.79307       -0.84203       -2.55534
C         -1.03708       -0.70157       -1.39161
C         -0.69380        0.62327       -0.75238
C         -1.48095        1.04327        0.47459
C         -0.75845        1.37863        1.63071
C         -1.37730        1.74399        2.81994
C         -2.76697        1.77601        2.88561
C         -3.50769        1.47275        1.74733
C         -2.89358        1.11718        0.53467
C          0.10320       -1.68031        2.13322
C         -1.14220       -2.27210        2.36670
C         -1.66712       -2.30629        3.65820
C         -0.94421       -1.76532        4.72201
C          0.30690       -1.18830        4.49282
C          0.82971       -1.13380        3.20237
C          2.02078       -2.77383        0.22770
C          2.78704       -3.23328        1.30539
C          3.83704       -4.12639        1.09108
C          4.13038       -4.57089       -0.19798
C          3.37004       -4.11442       -1.27643
C          2.32756       -3.21463       -1.06847
C         -5.47985        1.76244       -0.50801
C         -5.49843        3.14539       -0.74777
C         -6.61994        3.90866       -0.43158
C         -7.75091        3.29684        0.11289
C         -7.74891        1.92118        0.34284
C         -6.62041        1.15828        0.03870
C         -4.47719       -0.89974       -0.76607
C         -4.07738       -1.70379        0.30676
C         -4.44518       -3.04928        0.35993
C         -5.23173       -3.60447       -0.64823
C         -5.64928       -2.80610       -1.71560
C         -5.26570       -1.46893       -1.77833
C          0.05828        1.59290       -1.43214
C          2.99164        1.41065       -0.72692
C          3.35384        0.77824       -2.02383
C          3.07088        1.41272       -3.24751
C          3.36737        0.79738       -4.46048
C          3.94229       -0.47549       -4.48753
C          4.22219       -1.11954       -3.28197
C          3.93894       -0.49915       -2.06796
C          3.14240        2.87598       -0.51511
C          2.39072        3.54841        0.46409
C          2.59347        4.89990        0.72907
C          3.54299        5.62633        0.00810
C          4.29039        4.97644       -0.97369
C          4.09699        3.61972       -1.22980
H         -0.55398       -4.01891       -0.69490
H         -2.06874       -4.23730       -2.65784
H         -2.75809       -2.20875       -3.90558
H         -2.12654        0.04353       -3.08203
H          0.32417        1.30899        1.60028
H         -0.77348        1.97365        3.69183
H         -3.27349        2.03907        3.80919
H         -4.58934        1.52148        1.79374
H         -1.70499       -2.68512        1.53748
H         -2.64159       -2.75281        3.83267
H         -1.35612       -1.78982        5.72631
H          0.86996       -0.76543        5.31965
H          1.78581       -0.65358        3.00284
H          2.56664       -2.89494        2.31045
H          4.42490       -4.47416        1.93501
H          4.94658       -5.26765       -0.36231
H          3.59291       -4.45283       -2.28373
H          1.76070       -2.84371       -1.91474
H         -4.62525        3.62348       -1.18379
H         -6.61561        4.97853       -0.61771
H         -8.62918        3.88880        0.35197
H         -8.62581        1.43908        0.76521
H         -6.62387        0.09067        0.22887
H         -3.47396       -1.27709        1.09878
H         -4.11965       -3.66285        1.19560
H         -5.51877       -4.65070       -0.60444
H         -6.26424       -3.22943       -2.50437
H         -5.57576       -0.85849       -2.62254
H          0.35903        1.41887       -2.46132
H          0.00870        2.63101       -1.11838
H          2.61241        2.39581       -3.23883
H          3.13955        1.31101       -5.39015
H          4.66699       -2.11020       -3.27964
H          4.15256       -1.01630       -1.13959
H          1.63701        3.00237        1.02038
H          1.99698        5.38947        1.49351
H          5.03643        5.52474       -1.54186
H          4.69871        3.12457       -1.98370
H          4.16798       -0.95620       -5.43436
H          3.69441        6.68277        0.20640
N          3.47226        0.17300        1.49869
C          2.96415        0.58012        0.42651
C          4.85524        0.50151        1.92744
C          5.39895       -0.77536        2.58342
C          5.78228        0.94168        0.78641
C          4.72704        1.62499        2.96900
H          4.73907       -1.09572        3.39511
H          5.45171       -1.58795        1.85281
H          6.40053       -0.60610        2.99178
H          5.45961        1.88462        0.34317
H          6.79666        1.08187        1.17370
H          5.82280        0.18671       -0.00319
H          5.70470        1.85814        3.40374
H          4.32687        2.53128        2.50569
H          4.05273        1.32249        3.77588

109
TS17
Ni        -1.36955        0.35599       -0.35298
P         -0.56850       -1.64833       -0.51107
P          3.66040        1.09680        0.88510
C          0.51561       -1.58726        0.95227
C          0.87481       -2.66546        1.76523
C          1.43412       -2.42294        3.01838
C          1.59157       -1.10754        3.46255
C          1.26910       -0.03199        2.63619
C          0.77374       -0.25409        1.34737
C          0.48343        0.82394        0.34056
C          1.39877        0.96148       -0.85045
C          0.82691        1.04914       -2.13150
C          1.58733        1.17575       -3.28758
C          2.97601        1.19396       -3.19518
C          3.57189        1.11888       -1.93931
C          2.81270        1.02139       -0.76156
C          0.36528       -2.26424       -1.94819
C          1.54872       -2.99440       -1.79418
C          2.26016       -3.41579       -2.91659
C          1.78792       -3.12285       -4.19675
C          0.60194       -2.40402       -4.35513
C         -0.10346       -1.96841       -3.23526
C         -1.80967       -2.94207       -0.14525
C         -2.40724       -3.67291       -1.17903
C         -3.46490       -4.54014       -0.90751
C         -3.93927       -4.68403        0.39674
C         -3.34875       -3.95657        1.43129
C         -2.29216       -3.08862        1.16451
C          5.26044        1.89797        0.42114
C          5.25993        3.29724        0.30544
C          6.42259        3.98530       -0.03264
C          7.61324        3.28586       -0.24158
C          7.62912        1.89723       -0.11513
C          6.46067        1.20600        0.21020
C          4.20245       -0.65078        1.12894
C          4.07687       -1.64468        0.15177
C          4.48913       -2.95232        0.41418
C          5.04003       -3.28262        1.65173
C          5.17560       -2.29688        2.63124
C          4.75127       -0.99552        2.37347
C         -0.32379        1.94638        0.71582
C         -2.43079        1.84936        0.41913
C         -2.87763        1.61440        1.79082
C         -3.05409        2.67008        2.71807
C         -3.40652        2.42745        4.04303
C         -3.57381        1.12369        4.51469
C         -3.36984        0.06350        3.62995
C         -3.02789        0.30363        2.30316
C         -2.78002        3.01227       -0.37549
C         -2.10277        3.29614       -1.58814
C         -2.45303        4.37093       -2.39829
C         -3.49830        5.22356       -2.04266
C         -4.18911        4.96406       -0.85567
C         -3.84507        3.88998       -0.04328
H          0.66546       -3.68216        1.44739
H          1.71761       -3.25256        3.65755
H          1.98980       -0.91879        4.45461
H          1.43490        0.98428        2.97294
H         -0.25233        0.97340       -2.22663
H          1.09489        1.23220       -4.25344
H          3.59148        1.27190       -4.08605
H          4.65269        1.15684       -1.86547
H          1.92198       -3.21156       -0.80040
H          3.18470       -3.97161       -2.79200
H          2.34545       -3.44911       -5.06919
H          0.23525       -2.16963       -5.34961
H         -1.00931       -1.38122       -3.35543
H         -2.04459       -3.56928       -2.19604
H         -3.91695       -5.10529       -1.71688
H         -4.76317       -5.35913        0.60611
H         -3.71168       -4.06288        2.44896
H         -1.83848       -2.52780        1.97359
H          4.33863        3.84718        0.47875
H          6.40269        5.06714       -0.12514
H          8.52266        3.82129       -0.49695
H          8.55199        1.34709       -0.27498
H          6.48083        0.12527        0.29650
H          3.65476       -1.39567       -0.81472
H          4.38648       -3.71339       -0.35463
H          5.36226       -4.29987        1.85288
H          5.60219       -2.54493        3.59867
H          4.84182       -0.23599        3.14536
H         -0.51902        2.07707        1.77462
H         -0.19256        2.86940        0.15899
H         -2.89129        3.69079        2.39224
H         -3.53574        3.26885        4.71870
H         -3.48319       -0.96247        3.97127
H         -2.89414       -0.53975        1.63832
H         -1.27903        2.66424       -1.89464
H         -1.89673        4.54378       -3.31604
H         -5.01574        5.60444       -0.55838
H         -4.42436        3.70727        0.85261
H         -3.84714        0.93935        5.54877
H         -3.77011        6.06483       -2.67209
N         -4.17482       -0.22785       -0.97057
C         -3.08073        0.19203       -0.73410
C         -5.60225       -0.14044       -0.70466
C         -5.92337       -1.26517        0.29503
C         -5.95683        1.23023       -0.11472
C         -6.33277       -0.37349       -2.03400
H         -5.61953       -2.23599       -0.10395
H         -5.39467       -1.09603        1.23619
H         -6.99903       -1.28262        0.49528
H         -5.68608        2.03320       -0.80266
H         -7.03313        1.27794        0.07966
H         -5.42402        1.39042        0.82423
H         -7.41455       -0.35698       -1.87279
H         -6.07757        0.40906       -2.75391
H         -6.05566       -1.34187       -2.45966

109
Complex 12
Ni         0.15970        0.44881       -0.74276
P          1.93101        0.05715        0.32951
P         -1.54130        0.20768        0.49675
C          2.29387       -1.54465        1.17128
C          3.58232       -1.64090        1.73933
C          4.02204       -2.76537        2.41975
C          3.15972       -3.85362        2.52943
C          1.90236       -3.78698        1.94772
C          1.42351       -2.65347        1.25338
C         -0.03506       -2.79212        0.77628
C         -1.01282       -2.30064        1.83390
C         -1.21767       -3.18132        2.91054
C         -2.06362       -2.88197        3.97051
C         -2.73692       -1.66231        3.97977
C         -2.54578       -0.77761        2.92592
C         -1.69949       -1.06638        1.83727
C          2.17387        1.31609        1.65984
C          2.47769        1.02025        2.99456
C          2.63486        2.04411        3.93106
C          2.49731        3.37766        3.54914
C          2.16398        3.68196        2.22858
C          1.98598        2.66231        1.29889
C          3.48659        0.22050       -0.66045
C          4.08840        1.46262       -0.90353
C          5.19792        1.56320       -1.74162
C          5.72289        0.42651       -2.35761
C          5.12392       -0.81194       -2.12985
C          4.01514       -0.91356       -1.29262
C         -1.60756        1.74533        1.52563
C         -0.89625        1.83563        2.72965
C         -0.88704        3.01871        3.46421
C         -1.57168        4.14154        2.99933
C         -2.27510        4.06601        1.79654
C         -2.29560        2.87711        1.06784
C         -3.22259        0.30966       -0.28126
C         -4.43769        0.08450        0.37827
C         -5.64954        0.35994       -0.25124
C         -5.66870        0.86577       -1.55244
C         -4.46693        1.07530       -2.22558
C         -3.25485        0.79047       -1.59563
C         -0.29140       -4.15757        0.16872
C         -0.44928       -2.95802       -0.72422
C          0.59652       -2.67242       -1.76640
C          0.67309       -1.38389       -2.32049
C          1.56558       -1.10048       -3.35143
C          2.42057       -2.09224       -3.83165
C          2.37122       -3.36882       -3.27467
C          1.46549       -3.65365       -2.24845
C         -1.88543       -2.73365       -1.17867
C         -2.98105       -3.02991       -0.34864
C         -4.29124       -2.92806       -0.80638
C         -4.55738       -2.54010       -2.11659
C         -3.48637       -2.27522       -2.96405
C         -2.17464       -2.37749       -2.50530
H          4.25556       -0.79806        1.63069
H          5.01888       -2.79327        2.84848
H          3.46427       -4.75479        3.05309
H          1.25936       -4.65404        2.03100
H         -0.69921       -4.13308        2.90479
H         -2.19182       -3.59332        4.78076
H         -3.39888       -1.39837        4.79878
H         -3.04572        0.18263        2.95759
H          2.58989       -0.00913        3.31204
H          2.87042        1.79416        4.96159
H          2.62732        4.17179        4.27822
H          2.01516        4.71396        1.92586
H          1.67470        2.90517        0.28993
H          3.70295        2.35614       -0.42935
H          5.65575        2.53397       -1.90855
H          6.58837        0.50646       -3.00862
H          5.51271       -1.70522       -2.60983
H          3.55690       -1.88228       -1.13403
H         -0.34954        0.97679        3.09846
H         -0.32806        3.06368        4.39240
H         -1.56061        5.06518        3.57019
H         -2.82041        4.93009        1.42758
H         -2.86530        2.82301        0.14761
H         -4.44478       -0.31765        1.38369
H         -6.58194        0.17926        0.27599
H         -6.61458        1.08664       -2.03829
H         -4.46808        1.45434       -3.24343
H         -2.31202        0.95171       -2.10795
H          0.56974       -4.79682        0.02268
H         -1.19745       -4.69240        0.42782
H         -0.12691       -0.65370       -2.09893
H          1.59583       -0.09667       -3.76159
H          3.03040       -4.15059       -3.64007
H          1.42103       -4.65959       -1.84581
H         -2.82859       -3.33675        0.67606
H         -5.10750       -3.14557       -0.12459
H         -3.66427       -1.98426       -3.99490
H         -1.37162       -2.19364       -3.20435
H          3.12513       -1.86636       -4.62549
H         -5.57926       -2.44202       -2.46734
N          0.42447        3.05335       -2.06585
C          0.23967        1.93100       -1.68469
C         -0.14127        4.35693       -2.34493
C          0.60061        4.95806       -3.54691
C         -1.63954        4.20203       -2.65397
C          0.06617        5.22854       -1.09382
H          1.67049        5.03559       -3.33559
H          0.47039        4.32888       -4.43182
H          0.21342        5.95710       -3.76904
H         -2.15882        3.75226       -1.80534
H         -2.08811        5.17784       -2.86551
H         -1.78423        3.55673       -3.52510
H         -0.34335        6.22987       -1.26134
H         -0.43172        4.78314       -0.22925
H          1.13286        5.32422       -0.87066

109
TS18
Ni         0.14021       -0.23064       -0.11829
P          1.19498        1.57941       -0.00794
P         -1.94222        0.10853       -0.21272
C          1.43444        1.97891        1.75725
C          2.19480        3.07677        2.19248
C          2.46027        3.29180        3.54018
C          1.98020        2.37469        4.47314
C          1.23621        1.27848        4.05004
C          0.91923        1.06071        2.69673
C         -0.03182       -0.11231        2.39209
C         -1.50692        0.31245        2.53692
C         -1.92597        0.58446        3.85327
C         -3.20853        1.02942        4.14766
C         -4.13147        1.21353        3.11768
C         -3.74661        0.93192        1.81408
C         -2.45554        0.46564        1.50867
C          0.54924        3.10025       -0.82038
C          0.41279        4.35250       -0.20983
C         -0.04933        5.45101       -0.93660
C         -0.38392        5.31522       -2.28222
C         -0.29133        4.06244       -2.89018
C          0.15557        2.96517       -2.16247
C          2.92656        1.56740       -0.67765
C          3.07752        1.34788       -2.05740
C          4.33867        1.22242       -2.63271
C          5.48632        1.28655       -1.83888
C          5.35177        1.48491       -0.46664
C          4.08635        1.62759        0.10723
C         -2.66333        1.55404       -1.10225
C         -2.68083        2.82116       -0.50058
C         -3.20313        3.92089       -1.17399
C         -3.69737        3.78202       -2.47164
C         -3.65882        2.53330       -3.09000
C         -3.14983        1.42675       -2.41004
C         -3.06213       -1.21756       -0.85136
C         -4.36200       -1.47882       -0.40022
C         -5.15692       -2.43025       -1.03590
C         -4.66993       -3.12809       -2.14251
C         -3.37422       -2.88385       -2.59384
C         -2.57152       -1.94599       -1.94371
C          0.24911       -1.31790        3.25156
C          0.38685       -1.73158        1.81244
C          1.82105       -2.16423        1.56528
C          2.87887       -1.27957        1.34259
C          4.19538       -1.72759        1.25729
C          4.49144       -3.08187        1.39824
C          3.45070       -3.97745        1.64580
C          2.13655       -3.52275        1.74352
C         -0.69793       -2.65212        1.30284
C         -1.93781       -2.77306        1.94882
C         -2.89172       -3.69959        1.52449
C         -2.62807       -4.55182        0.45984
C         -1.39466       -4.45311       -0.18853
C         -0.45551       -3.51830        0.22043
H          2.61535        3.74909        1.45283
H          3.05454        4.14434        3.85397
H          2.19158        2.50375        5.53030
H          0.89454        0.57251        4.79699
H         -1.22552        0.45295        4.66859
H         -3.48212        1.23907        5.17731
H         -5.13387        1.57313        3.32869
H         -4.44424        1.10408        1.00243
H          0.65383        4.47770        0.83825
H         -0.14653        6.41515       -0.44555
H         -0.74238        6.17095       -2.84612
H         -0.59879        3.93310       -3.92279
H          0.16429        1.98345       -2.62361
H          2.20037        1.25839       -2.68645
H          4.42710        1.06733       -3.70418
H          6.46995        1.18037       -2.28577
H          6.23339        1.53486        0.16628
H          4.01220        1.77370        1.17786
H         -2.28604        2.94686        0.50072
H         -3.20688        4.89213       -0.69015
H         -4.10117        4.64182       -2.99777
H         -4.03807        2.41337       -4.10090
H         -3.14922        0.45613       -2.89353
H         -4.75368       -0.95282        0.46155
H         -6.16006       -2.62577       -0.66770
H         -5.29418       -3.86315       -2.64207
H         -2.97886       -3.43469       -3.44249
H         -1.54940       -1.78112       -2.26950
H          1.18549       -1.31761        3.79891
H         -0.56890       -1.74327        3.82318
H          2.68043       -0.22956        1.22845
H          4.98175       -1.00758        1.05630
H          3.65831       -5.03606        1.77296
H          1.34476       -4.23144        1.95601
H         -2.19376       -2.13159        2.78054
H         -3.84811       -3.74432        2.03613
H         -1.16792       -5.09796       -1.03235
H          0.48287       -3.44753       -0.30879
H          5.51501       -3.43482        1.31762
H         -3.37349       -5.26459        0.12396
N          1.38228       -1.77025       -2.30983
C          0.89980       -1.25165       -1.35105
C          2.33970       -2.56983       -3.03055
C          3.63400       -2.64339       -2.20401
C          1.73813       -3.97279       -3.22188
C          2.59845       -1.90680       -4.39187
H          4.03314       -1.64159       -2.03096
H          3.44179       -3.10505       -1.23359
H          4.38481       -3.23760       -2.73538
H          0.78956       -3.91448       -3.76289
H          2.42801       -4.60380       -3.79049
H          1.55607       -4.44535       -2.25269
H          3.31210       -2.50169       -4.96962
H          1.66963       -1.82268       -4.96300
H          3.01272       -0.90591       -4.25065

83
Complex 13
Ni        -0.10307        0.18797       -0.82045
P         -2.17487        0.16566       -0.21736
P          1.90265        0.57891       -0.18392
C         -2.62039        1.89923       -0.17941
C         -3.87890        2.40973        0.12682
C         -4.05574        3.78464        0.26927
C         -2.93345        4.61619        0.13667
C         -1.68122        4.11137       -0.18552
C         -1.47554        2.72302       -0.42862
C         -0.24522        2.08277       -0.85693
C          0.96777        2.85293       -1.10910
C          1.06323        4.14527       -1.69097
C          2.29818        4.72304       -1.96771
C          3.50479        4.07233       -1.67977
C          3.45194        2.79513       -1.11891
C          2.21752        2.21461       -0.84745
C         -2.17558       -0.44111        1.50258
C         -2.11705        0.44963        2.58251
C         -1.99260       -0.03425        3.88384
C         -1.93209       -1.40757        4.12511
C         -1.98885       -2.30162        3.05217
C         -2.10424       -1.82294        1.74915
C         -3.50871       -0.75402       -1.05151
C         -4.62563       -1.26259       -0.37516
C         -5.64011       -1.90670       -1.08297
C         -5.54723       -2.04699       -2.46839
C         -4.43689       -1.54202       -3.14777
C         -3.42048       -0.90015       -2.44320
C          2.07797        0.61744        1.63249
C          1.38407       -0.32271        2.40700
C          1.53827       -0.34034        3.79198
C          2.37158        0.59030        4.41417
C          3.05083        1.54001        3.64873
C          2.90984        1.55271        2.26180
C          3.26689       -0.49878       -0.74458
C          3.49251       -0.58522       -2.12701
C          4.46947       -1.44130       -2.62738
C          5.22792       -2.22687       -1.75404
C          5.00669       -2.14690       -0.37948
C          4.02990       -1.28528        0.12555
H         -4.71361        1.72846        0.27187
H         -5.02971        4.19821        0.50857
H         -3.04048        5.68582        0.30014
H         -0.84206        4.79278       -0.23563
H          0.16281        4.66724       -1.98953
H          2.32146        5.70371       -2.43662
H          4.45677        4.54035       -1.90678
H          4.36525        2.24337       -0.91097
H         -2.16349        1.51664        2.39498
H         -1.94277        0.66556        4.71224
H         -1.84418       -1.78042        5.14106
H         -1.94727       -3.37221        3.23171
H         -2.14414       -2.51903        0.91729
H         -4.69538       -1.16145        0.70284
H         -6.50331       -2.29779       -0.55277
H         -6.33734       -2.55042       -3.01728
H         -4.36152       -1.65143       -4.22530
H         -2.55109       -0.51030       -2.96475
H          0.70618       -1.02126        1.92923
H          0.98778       -1.06609        4.38058
H          2.48355        0.58301        5.49428
H          3.68987        2.27294        4.13188
H          3.43009        2.29379        1.66428
H          2.90123        0.02703       -2.80164
H          4.64062       -1.49812       -3.69799
H          5.98788       -2.89619       -2.14546
H          5.59657       -2.75103        0.30336
H          3.86670       -1.21802        1.19583
N          0.32832       -2.73342       -0.90054
C          0.10934       -1.58071       -1.00687
C          0.79473       -4.04081       -0.52831
C         -0.37585       -5.02662       -0.65891
C          1.94630       -4.42112       -1.47323
C          1.28718       -3.96216        0.92804
H         -1.19677       -4.74166        0.00490
H         -0.75128       -5.04578       -1.68516
H         -0.04341       -6.03266       -0.38850
H          2.75975       -3.69674       -1.39794
H          2.32867       -5.41067       -1.20597
H          1.59799       -4.44969       -2.50895
H          1.64434       -4.94430        1.25153
H          2.10708       -3.24521        1.01177
H          0.47725       -3.64554        1.59058

26
1,1-diphenylethene
C         -3.60940        0.14511       -0.59345
C         -2.40376        0.83961       -0.66518
C         -1.27501        0.39688        0.04155
C         -1.38442       -0.77507        0.80754
C         -2.59017       -1.46837        0.88123
C         -3.70817       -1.01065        0.18214
H         -4.46941        0.50033       -1.15326
H         -2.32153        1.72295       -1.29015
H         -0.51830       -1.13406        1.35335
H         -2.65738       -2.36724        1.48674
H         -4.64607       -1.55499        0.23457
C          0.00002        1.16068       -0.00004
C          0.00001        2.50523        0.00005
H         -0.92148        3.07045        0.08652
H          0.92148        3.07050       -0.08634
C          1.27506        0.39693       -0.04160
C          2.40381        0.83965        0.66511
C          1.38439       -0.77509       -0.80749
C          3.60941        0.14512        0.59340
H          2.32163        1.72307        1.28998
C          2.59014       -1.46844       -0.88118
H          0.51825       -1.13406       -1.35328
C          3.70813       -1.01072       -0.18212
H          4.46945        0.50036        1.15315
H          2.65729       -2.36735       -1.48663
H          4.64599       -1.55513       -0.23447

109
TS19
Ni         0.00233       -0.05988       -0.30483
P         -1.98382        0.79744        0.08799
P          1.92975        0.88416       -0.18906
C         -2.31623        1.69888       -1.43041
C         -3.50909        2.37823       -1.70366
C         -3.61666        3.18689       -2.82862
C         -2.49231        3.32601       -3.66140
C         -1.31532        2.63984       -3.41439
C         -1.18804        1.74943       -2.30848
C         -0.04191        0.93055       -2.01279
C          1.23243        1.08551       -2.71635
C          1.42915        1.15883       -4.11389
C          2.71655        1.16911       -4.65364
C          3.85141        1.11181       -3.83954
C          3.68982        1.04115       -2.45259
C          2.40734        1.03006       -1.92070
C         -1.86599        2.02674        1.44954
C         -2.12996        3.38535        1.24445
C         -2.05262        4.28479        2.30811
C         -1.71963        3.84075        3.58700
C         -1.43071        2.49115        3.79550
C         -1.48766        1.59480        2.73126
C         -3.52180       -0.12633        0.46949
C         -4.01742       -0.29073        1.76918
C         -5.17694       -1.03199        1.99503
C         -5.85900       -1.61276        0.92738
C         -5.36953       -1.45535       -0.36950
C         -4.20880       -0.72328       -0.59764
C          1.75399        2.58161        0.45880
C          1.64578        2.79308        1.84051
C          1.42405        4.07352        2.33841
C          1.28280        5.15036        1.46157
C          1.36627        4.94131        0.08560
C          1.60293        3.66252       -0.41779
C          3.35624        0.16855        0.69796
C          3.50590       -1.22574        0.68119
C          4.60656       -1.82245        1.29236
C          5.55623       -1.03719        1.94908
C          5.40960        0.35068        1.97652
C          4.32003        0.95346        1.34679
C         -0.56053       -1.11761       -2.56309
C         -0.34954       -2.14824       -1.61593
C         -1.56273       -2.86748       -1.11643
C         -1.81554       -3.18141        0.22980
C         -2.93512       -3.91717        0.61138
C         -3.84172       -4.37146       -0.34476
C         -3.61481       -4.07349       -1.68840
C         -2.49531       -3.33526       -2.06311
C          0.96574       -2.79958       -1.50277
C          2.08111       -2.35390       -2.25633
C          3.31598       -2.98472       -2.18077
C          3.51235       -4.08296       -1.33778
C          2.43191       -4.53519       -0.57830
C          1.18665       -3.91480       -0.66147
H         -4.34588        2.27788       -1.01765
H         -4.53780        3.71713       -3.04592
H         -2.54377        3.98752       -4.52260
H         -0.47131        2.79419       -4.07437
H          0.57507        1.14964       -4.78122
H          2.83428        1.19983       -5.73349
H          4.84380        1.11332       -4.27831
H          4.55136        0.97980       -1.79419
H         -2.39410        3.73527        0.25327
H         -2.25538        5.33715        2.13430
H         -1.67022        4.54335        4.41340
H         -1.15244        2.13863        4.78475
H         -1.23822        0.55219        2.89344
H         -3.51545        0.17621        2.60786
H         -5.55264       -1.14358        3.00803
H         -6.76385       -2.18642        1.10356
H         -5.88499       -1.91363       -1.20678
H         -3.83463       -0.60622       -1.60755
H          1.73669        1.95515        2.52445
H          1.33870        4.22720        3.40872
H          1.09815        6.14674        1.85129
H          1.24748        5.77409       -0.60076
H          1.66793        3.49985       -1.48731
H          2.76719       -1.84291        0.18773
H          4.71536       -2.90104        1.24611
H          6.40863       -1.50351        2.43399
H          6.14744        0.96701        2.48129
H          4.21557        2.03253        1.36468
H         -1.59187       -0.85625       -2.77385
H          0.10526       -1.01194       -3.41321
H         -1.13376       -2.83011        0.99051
H         -3.10739       -4.12248        1.66412
H         -4.30619       -4.42498       -2.44932
H         -2.31385       -3.13429       -3.11443
H          1.98850       -1.48886       -2.89869
H          4.13837       -2.59844       -2.77616
H          2.55127       -5.39163        0.08076
H          0.36339       -4.31292       -0.08148
H         -4.71588       -4.94181       -0.04647
H          4.48090       -4.56868       -1.27337
N          0.55166       -1.40256        2.27291
C          0.24990       -0.93629        1.24069
C          0.97077       -2.03982        3.49098
C          2.05717       -1.15908        4.13062
C         -0.25752       -2.15668        4.40779
C          1.52116       -3.42867        3.12793
H          2.91288       -1.05426        3.46153
H          1.65926       -0.16470        4.35266
H          2.39235       -1.61562        5.06613
H         -1.04597       -2.73929        3.92415
H          0.02492       -2.65475        5.33921
H         -0.65530       -1.16736        4.65071
H          1.86298       -3.93345        4.03590
H          0.74581       -4.03753        2.65656
H          2.35711       -3.33947        2.43268

96
Nickelacyclobutane 1-CO
Ni         0.30123        0.47152       -0.23191
P         -1.86867        0.85269        0.04760
P          0.47854       -1.76323       -0.26372
C         -2.02789        0.54159        1.83644
C         -3.23171        0.61290        2.54753
C         -3.27400        0.26221        3.89385
C         -2.09994       -0.14983        4.52843
C         -0.89196       -0.17755        3.83418
C         -0.82263        0.18958        2.48062
C          0.49500        0.28520        1.72816
C          1.44077       -0.84588        2.08207
C          2.24589       -0.84864        3.22789
C          2.99533       -1.97262        3.57128
C          2.93604       -3.12797        2.78858
C          2.15837       -3.13675        1.63252
C          1.45740       -1.98573        1.25885
C         -2.99029       -0.31773       -0.80677
C         -3.85310       -1.20930       -0.16338
C         -4.64599       -2.08234       -0.90979
C         -4.58433       -2.07651       -2.30145
C         -3.71801       -1.19467       -2.95217
C         -2.92456       -0.32429       -2.21052
C         -2.68925        2.45930       -0.26550
C         -4.08166        2.59416       -0.36667
C         -4.64864        3.85006       -0.57533
C         -3.83298        4.97866       -0.69229
C         -2.44684        4.84724       -0.60771
C         -1.87796        3.59165       -0.40010
C         -0.89373       -2.96491       -0.00670
C         -1.44545       -3.05762        1.28198
C         -2.49371       -3.93595        1.54238
C         -3.01071       -4.73563        0.52252
C         -2.47325       -4.64360       -0.76051
C         -1.42310       -3.76565       -1.02541
C          1.41497       -2.42598       -1.68838
C          2.71398       -2.94188       -1.60434
C          3.39368       -3.32895       -2.75995
C          2.78774       -3.20991       -4.01004
C          1.49859       -2.68233       -4.10480
C          0.82339       -2.28000       -2.95540
C          1.12495        1.68071        1.80766
C          1.77377        1.75282        0.42320
C          1.81758        3.11593       -0.20952
C          2.38370        3.29377       -1.48796
C          2.42665        4.53917       -2.10151
C          1.91885        5.66857       -1.45199
C          1.39049        5.52528       -0.17215
C          1.34824        4.27062        0.44154
C          3.14810        1.10580        0.38309
C          4.09870        1.45901        1.35453
C          5.37905        0.91176        1.35417
C          5.75304        0.00063        0.36482
C          4.83277       -0.34190       -0.62342
C          3.54884        0.20421       -0.60935
H         -4.13678        0.93338        2.04103
H         -4.21049        0.30271        4.44129
H         -2.12197       -0.43695        5.57575
H          0.01041       -0.48598        4.34923
H          2.29124        0.03861        3.85112
H          3.62076       -1.95186        4.45882
H          3.50196       -4.01007        3.07135
H          2.10609       -4.02997        1.01844
H         -3.89160       -1.24162        0.91789
H         -5.30112       -2.77854       -0.39659
H         -5.19964       -2.76067       -2.87769
H         -3.66073       -1.18535       -4.03655
H         -2.25027        0.35805       -2.72002
H         -4.71686        1.71614       -0.30269
H         -5.72733        3.94846       -0.65401
H         -4.27912        5.95435       -0.86027
H         -1.79931        5.71228       -0.71306
H         -0.80070        3.49090       -0.35256
H         -1.05132       -2.44910        2.08663
H         -2.90245       -3.99623        2.54664
H         -3.82517       -5.42428        0.72594
H         -2.86897       -5.25906       -1.56266
H         -1.01019       -3.72165       -2.02552
H          3.20949       -3.00988       -0.64490
H          4.40307       -3.72126       -2.67939
H          3.32053       -3.51187       -4.90627
H          1.02572       -2.56577       -5.07496
H         -0.16275       -1.83293       -3.04196
H          0.31133        2.40436        1.88134
H          1.78324        1.86054        2.67569
H          2.79439        2.43400       -2.00476
H          2.85918        4.63100       -3.09370
H          1.01533        6.39263        0.36446
H          0.94331        4.20232        1.44410
H          3.82946        2.17760        2.12241
H          6.08803        1.19920        2.12573
H          5.10260       -1.04365       -1.40697
H          2.84507       -0.08682       -1.37800
H          1.94898        6.64168       -1.93236
H          6.74939       -0.43134        0.36389
C          0.46008        0.86196       -1.93243
O          0.53360        1.12001       -3.05579

96
Complex 14
Ni        -0.05731        0.17049       -1.20527
P          1.70318        0.55247       -0.08106
P         -1.81504        0.65449       -0.10768
C          1.83922        0.24176        1.72919
C          2.78066        1.00572        2.44951
C          2.95033        0.88059        3.82096
C          2.15733       -0.03051        4.51617
C          1.22196       -0.78537        3.82255
C          1.03016       -0.67534        2.43139
C         -0.07813       -1.57956        1.88692
C         -1.47441       -1.04164        2.22790
C         -2.00185       -1.50978        3.45003
C         -3.21538       -1.08395        3.97129
C         -3.97914       -0.16241        3.26018
C         -3.49134        0.30785        2.05032
C         -2.24557       -0.09078        1.52108
C          1.77770        2.40159       -0.11175
C          1.22567        3.17034        0.92258
C          1.24903        4.56083        0.86264
C          1.79502        5.20810       -0.24567
C          2.31408        4.45199       -1.29617
C          2.30779        3.05924       -1.22966
C          3.36497        0.13918       -0.78316
C          4.55233        0.04043       -0.04743
C          5.77205       -0.16953       -0.68831
C          5.82700       -0.28782       -2.07714
C          4.64931       -0.21294       -2.81868
C          3.42827       -0.01461       -2.17484
C         -1.88495        2.47694        0.16573
C         -2.22608        3.09867        1.37271
C         -2.27661        4.49065        1.46308
C         -1.98795        5.28095        0.35214
C         -1.60723        4.67234       -0.84417
C         -1.53916        3.28564       -0.93126
C         -3.39624        0.32343       -1.02110
C         -4.17191       -0.81072       -0.74391
C         -5.29339       -1.11411       -1.51530
C         -5.65970       -0.29199       -2.57909
C         -4.89102        0.83714       -2.86769
C         -3.76884        1.13855       -2.09948
C          0.10830       -3.04009        2.24201
C          0.18238       -2.67078        0.78838
C          1.54746       -2.79599        0.13211
C          1.67252       -3.00009       -1.25060
C          2.91365       -3.23002       -1.84024
C          4.06982       -3.26987       -1.06652
C          3.96681       -3.05689        0.30534
C          2.72740       -2.82018        0.89410
C         -0.96671       -3.17826       -0.05501
C         -1.54151       -4.42630        0.22207
C         -2.53756       -4.95951       -0.59552
C         -2.96949       -4.26177       -1.72343
C         -2.39459       -3.02784       -2.02129
C         -1.40867       -2.49941       -1.19287
H          3.37149        1.74038        1.91578
H          3.68497        1.48969        4.33828
H          2.26252       -0.15194        5.58996
H          0.61225       -1.49164        4.37320
H         -1.43510       -2.23888        4.01476
H         -3.56307       -1.48004        4.92054
H         -4.94072        0.17622        3.63265
H         -4.09882        0.99814        1.47624
H          0.77907        2.68203        1.77984
H          0.81864        5.13700        1.67461
H          1.80786        6.29279       -0.29371
H          2.73586        4.94440       -2.16740
H          2.73168        2.48325       -2.04427
H          4.53162        0.10645        1.03254
H          6.68096       -0.24553       -0.09847
H          6.77887       -0.44651       -2.57522
H          4.67426       -0.32079       -3.89889
H          2.51169        0.02332       -2.75256
H         -2.44947        2.50341        2.24913
H         -2.54555        4.95531        2.40728
H         -2.03337        6.36332        0.42444
H         -1.33497        5.27660       -1.70332
H         -1.18483        2.82141       -1.84495
H         -3.89699       -1.47070        0.06888
H         -5.87310       -2.00305       -1.28519
H         -6.53300       -0.52788       -3.17962
H         -5.16458        1.48687       -3.69364
H         -3.18545        2.01784       -2.34285
H          1.01773       -3.34010        2.74678
H         -0.76888       -3.58784        2.56002
H          0.79319       -3.00306       -1.87851
H          2.96948       -3.37891       -2.91400
H          4.85673       -3.06395        0.92675
H          2.69721       -2.64729        1.96188
H         -1.19497       -5.00022        1.07451
H         -2.96738       -5.92728       -0.35452
H         -2.72132       -2.46004       -2.88576
H         -0.98342       -1.52864       -1.44866
H          5.03726       -3.43847       -1.52675
H         -3.74442       -4.67469       -2.36197
C         -0.02997        0.37987       -2.90846
O          0.02323        0.74107       -4.01609

96
TS20
Ni         0.01712       -0.47378       -0.56417
P          1.77064        0.57058       -0.01882
P         -1.58580        0.89745       -0.20502
C          1.66301        0.66933        1.79931
C          2.48423        1.50482        2.57789
C          2.32855        1.60660        3.95446
C          1.34878        0.83637        4.58056
C          0.55468       -0.01948        3.82655
C          0.67115       -0.11636        2.42727
C         -0.34050       -1.10348        1.79273
C         -1.79036       -0.68571        2.05492
C         -2.46556       -1.18450        3.18111
C         -3.73029       -0.72778        3.54088
C         -4.35578        0.26651        2.78989
C         -3.70672        0.77173        1.66858
C         -2.45395        0.28154        1.27838
C          1.78230        2.28439       -0.69627
C          1.86440        3.46823        0.04208
C          1.82106        4.70778       -0.59708
C          1.69549        4.78526       -1.98192
C          1.59690        3.60998       -2.72858
C          1.63295        2.37244       -2.09179
C          3.48557        0.03264       -0.41897
C          4.56327        0.02049        0.47349
C          5.82239       -0.41426        0.05758
C          6.02151       -0.83796       -1.25608
C          4.94922       -0.83845       -2.14948
C          3.69095       -0.41485       -1.73237
C         -1.42501        2.67308        0.26889
C         -1.01369        2.95961        1.58210
C         -0.85784        4.27505        2.00802
C         -1.10334        5.33209        1.13000
C         -1.50334        5.05695       -0.17622
C         -1.66600        3.73919       -0.60415
C         -2.80809        0.89645       -1.57162
C         -4.07158        0.29530       -1.50067
C         -4.87583        0.20374       -2.63828
C         -4.43507        0.71469       -3.85800
C         -3.17071        1.30218       -3.94199
C         -2.35824        1.37671       -2.81462
C         -0.04167       -2.51051        2.23608
C         -0.09088       -2.48791        0.73575
C          1.19843       -2.90213        0.06299
C          1.15840       -3.64135       -1.13220
C          2.31818       -4.16255       -1.69278
C          3.55474       -3.97245       -1.07110
C          3.60860       -3.24943        0.11616
C          2.44682       -2.72276        0.67645
C         -1.34703       -3.18404        0.23698
C         -1.55016       -4.50533        0.66903
C         -2.65526       -5.23963        0.24909
C         -3.59989       -4.65938       -0.60103
C         -3.41201       -3.34949       -1.03394
C         -2.29174       -2.62578       -0.62464
H          3.25267        2.09012        2.08663
H          2.96507        2.27048        4.53095
H          1.20768        0.89279        5.65559
H         -0.19158       -0.61950        4.33353
H         -1.99653       -1.93748        3.80274
H         -4.21925       -1.14157        4.41752
H         -5.33406        0.64142        3.07401
H         -4.17195        1.55558        1.07985
H          1.92376        3.43849        1.12077
H          1.86833        5.61427       -0.00233
H          1.65896        5.75190       -2.47501
H          1.48445        3.65518       -3.80786
H          1.52622        1.46700       -2.67946
H          4.42300        0.32404        1.50373
H          6.64762       -0.42348        0.76398
H          7.00152       -1.17707       -1.57790
H          5.08741       -1.18945       -3.16752
H          2.85097       -0.47165       -2.41622
H         -0.82168        2.15200        2.27861
H         -0.54484        4.47258        3.02915
H         -0.98347        6.35921        1.46117
H         -1.69429        5.87007       -0.87011
H         -1.99453        3.54987       -1.61834
H         -4.42328       -0.12310       -0.56568
H         -5.85078       -0.26976       -2.56665
H         -5.06349        0.64294       -4.74025
H         -2.80780        1.68244       -4.89193
H         -1.35507        1.78379       -2.90090
H          0.93047       -2.67101        2.68695
H         -0.82584       -3.07544        2.72525
H          0.20791       -3.79955       -1.62619
H          2.25280       -4.72403       -2.62000
H          4.56091       -3.06380        0.60042
H          2.53180       -2.13786        1.58481
H         -0.81983       -4.96693        1.32700
H         -2.78069       -6.26410        0.58691
H         -4.12881       -2.87669       -1.69838
H         -2.13192       -1.62661       -0.99493
H          4.46154       -4.37467       -1.51121
H         -4.46856       -5.22645       -0.92196
C          0.04725       -0.96502       -2.22747
O          0.17295       -0.99298       -3.38728

70
Complex 15
Ni        -0.03871       -0.50770       -0.78467
P         -2.04952       -0.18688       -0.07897
P          2.03178       -0.19108       -0.18913
C         -2.54166        1.25585       -1.04015
C         -3.84107        1.66480       -1.31962
C         -4.05166        2.75250       -2.16843
C         -2.94218        3.38989       -2.73406
C         -1.64065        2.98927       -2.44254
C         -1.39212        1.90350       -1.56820
C         -0.08992        1.31328       -1.24288
C          1.07262        2.17550       -1.01038
C          1.11390        3.58770       -1.11498
C          2.29660        4.29487       -0.91996
C          3.48506        3.64576       -0.57347
C          3.46177        2.26234       -0.38558
C          2.28441        1.55343       -0.59688
C         -3.39485       -1.39930       -0.29424
C         -4.41986       -1.58042        0.64293
C         -5.45378       -2.48094        0.38507
C         -5.47452       -3.20113       -0.80926
C         -4.45872       -3.01953       -1.75015
C         -3.42291       -2.12495       -1.49419
C         -2.07082        0.25966        1.68809
C         -2.15887        1.59813        2.09135
C         -2.06045        1.92801        3.44303
C         -1.88688        0.92777        4.40105
C         -1.79678       -0.40804        4.00242
C         -1.87690       -0.74083        2.65304
C          3.31514       -1.17171       -1.03158
C          4.11993       -0.61972       -2.03557
C          5.03003       -1.42247       -2.72424
C          5.14269       -2.77849       -2.42002
C          4.33270       -3.33797       -1.42902
C          3.41805       -2.54262       -0.74445
C          2.41831       -0.25953        1.59924
C          1.50679        0.34467        2.47929
C          1.76061        0.36252        3.84696
C          2.91834       -0.23214        4.35541
C          3.82610       -0.83398        3.48533
C          3.58325       -0.84430        2.11069
H         -4.68090        1.12436       -0.89206
H         -5.05806        3.08154       -2.40488
H         -3.09447        4.21173       -3.42860
H         -0.81505        3.47622       -2.94634
H          0.20764        4.13898       -1.32669
H          2.28566        5.37709       -1.01855
H          4.39910        4.20869       -0.41584
H          4.35241        1.73988       -0.04742
H         -4.40759       -1.02171        1.57227
H         -6.24334       -2.61778        1.11771
H         -4.47088       -3.57864       -2.68046
H         -2.63014       -1.98705       -2.22331
H         -2.29805        2.37348        1.34578
H         -2.12704        2.96788        3.74783
H         -1.64855       -1.18887        4.74173
H         -1.78398       -1.77748        2.34386
H          4.03017        0.43288       -2.27835
H          5.65023       -0.98543       -3.50086
H          4.40716       -4.39561       -1.19598
H          2.77855       -2.98542        0.01277
H          0.60372        0.80282        2.09055
H          1.04529        0.83241        4.51332
H          4.73045       -1.29383        3.87274
H          4.30004       -1.30508        1.44056
H         -6.27852       -3.90355       -1.00649
H          5.85196       -3.40034       -2.95744
H         -1.81849        1.18725        5.45306
H          3.11021       -0.22585        5.42409
O          0.03191       -3.39810       -1.15354
C          0.00447       -2.24783       -1.02283

96
TS21
Ni        -0.20550        0.12892       -0.09758
P         -2.34651        0.30245        0.24067
P          1.33361       -1.35582       -0.50739
C         -2.50501        0.13174        2.01084
C         -3.67331        0.35046        2.74387
C         -3.78400       -0.15271        4.03491
C         -2.73061       -0.93106        4.53917
C         -1.55780       -1.12659        3.82237
C         -1.35732       -0.52975        2.54825
C         -0.12466       -0.48612        1.77022
C          1.04748       -1.28474        2.15936
C          1.49324       -1.47844        3.49069
C          2.66922       -2.16744        3.76904
C          3.46063       -2.69685        2.74438
C          3.07033       -2.49308        1.42373
C          1.90569       -1.77856        1.14476
C         -3.15301       -1.19759       -0.44372
C         -3.59829       -2.23208        0.38778
C         -4.16672       -3.37935       -0.16967
C         -4.29326       -3.50120       -1.55307
C         -3.84829       -2.47109       -2.38518
C         -3.28076       -1.32574       -1.83489
C         -3.39888        1.64505       -0.38976
C         -4.79756        1.51381       -0.40359
C         -5.59183        2.55892       -0.86760
C         -4.99780        3.73443       -1.33516
C         -3.60951        3.86075       -1.33992
C         -2.80997        2.81876       -0.87101
C          0.78620       -2.93121       -1.26474
C         -0.44420       -3.45596       -0.84545
C         -0.88272       -4.68641       -1.32746
C         -0.09962       -5.40213       -2.23478
C          1.12828       -4.88727       -2.65109
C          1.57453       -3.65784       -2.16624
C          2.72497       -0.78654       -1.53457
C          3.95267       -0.40468       -0.98461
C          4.95222        0.12026       -1.80485
C          4.73484        0.27523       -3.17164
C          3.50689       -0.09588       -3.72647
C          2.50669       -0.62133       -2.91446
C          0.49194        1.44355        1.95815
C          1.35124        2.00132        0.95846
C          0.80356        3.06047        0.06863
C          1.10710        3.12857       -1.30748
C          0.62833        4.16007       -2.11076
C         -0.16058        5.17587       -1.56341
C         -0.45937        5.13986       -0.20040
C          0.01685        4.10159        0.59919
C          2.80798        1.90318        1.09418
C          3.41429        1.05522        2.05542
C          4.79209        0.99337        2.22598
C          5.64863        1.77884        1.45040
C          5.07735        2.64642        0.51689
C          3.69945        2.71176        0.34447
H         -4.49978        0.88629        2.28658
H         -4.68248        0.01167        4.61993
H         -2.82955       -1.39668        5.51603
H         -0.79615       -1.76288        4.24881
H          0.95574       -1.02340        4.31121
H          2.98351       -2.27744        4.80311
H          4.37024       -3.24207        2.97288
H          3.67972       -2.87055        0.60819
H         -3.50089       -2.13944        1.46324
H         -4.51346       -4.17594        0.48171
H         -4.73571       -4.39440       -1.98326
H         -3.94220       -2.56162       -3.46278
H         -2.94026       -0.52751       -2.48664
H         -5.25759        0.58965       -0.06880
H         -6.67246        2.45429       -0.87342
H         -5.61912        4.54546       -1.70285
H         -3.13561        4.76386       -1.70877
H         -1.73386        2.92388       -0.88077
H         -1.05542       -2.90178       -0.14309
H         -1.84031       -5.07561       -0.99999
H         -0.44491       -6.35851       -2.61574
H          1.74303       -5.44301       -3.35274
H          2.53100       -3.26413       -2.49092
H          4.12466       -0.48061        0.08017
H          5.88984        0.42783       -1.35607
H          5.51316        0.69075       -3.80437
H          3.32765        0.02575       -4.79031
H          1.55739       -0.90953       -3.35361
H         -0.49667        1.89051        2.03318
H          0.92240        1.23698        2.93684
H          1.72777        2.35187       -1.74388
H          0.86901        4.16839       -3.16996
H         -1.06057        5.92672        0.24627
H         -0.20364        4.10289        1.66178
H          2.80091        0.41593        2.66976
H          5.19552        0.31348        2.97166
H          5.71310        3.28818       -0.08783
H          3.30648        3.41570       -0.37701
H         -0.52608        5.98544       -2.18778
H          6.72535        1.72601        1.57868
C         -0.35908        0.62461       -1.77771
O         -0.56417        0.77749       -2.90066

96
Complex 16
Ni        -0.15696        0.06750       -0.57975
P          0.15689        2.21562       -0.32550
P         -2.09937       -0.92201       -0.32798
C         -0.32515        2.04938        1.44524
C         -0.85954        3.12707        2.16349
C         -1.36570        2.94950        3.44969
C         -1.34753        1.67872        4.02345
C         -0.81761        0.59980        3.31806
C         -0.28077        0.75418        2.03208
C          0.29527       -0.42484        1.25704
C         -0.39552       -1.71380        1.65911
C          0.08553       -2.58890        2.64045
C         -0.64756       -3.71090        3.02601
C         -1.90149       -3.96534        2.46863
C         -2.40194       -3.10377        1.49361
C         -1.64217       -2.01163        1.06936
C         -0.79654        3.69276       -0.84854
C         -0.25133        4.97740       -0.95892
C         -1.05456        6.04959       -1.35203
C         -2.40675        5.84925       -1.62928
C         -2.95558        4.56851       -1.52430
C         -2.15293        3.49499       -1.14905
C          1.89983        2.77595       -0.30005
C          2.71201        2.43813       -1.39295
C          4.05851        2.79360       -1.40600
C          4.60855        3.48396       -0.32603
C          3.80904        3.82115        0.76700
C          2.45918        3.46975        0.78170
C         -3.74541       -0.25454        0.13073
C         -3.77311        0.91106        0.91168
C         -4.98819        1.45140        1.32659
C         -6.18870        0.83931        0.96172
C         -6.16846       -0.31953        0.18442
C         -4.95331       -0.86806       -0.22626
C         -2.42409       -2.04510       -1.73348
C         -1.96601       -3.36918       -1.75259
C         -2.12340       -4.14965       -2.89820
C         -2.73859       -3.62096       -4.03243
C         -3.19339       -2.30046       -4.02175
C         -3.02990       -1.51461       -2.88399
C          1.83129       -0.42770        1.33504
C          2.42527       -1.09816        0.07834
C          3.86564       -0.69660       -0.22359
C          4.65022        0.00427        0.69815
C          5.96579        0.35866        0.39522
C          6.51724        0.02398       -0.83889
C          5.74401       -0.68090       -1.76457
C          4.43703       -1.04716       -1.45632
C          2.31745       -2.62715        0.18748
C          3.07993       -3.28025        1.16486
C          2.94717       -4.64894        1.37944
C          2.05181       -5.39554        0.61023
C          1.31511       -4.76046       -0.38656
C          1.45159       -3.38816       -0.60272
H         -0.90840        4.10547        1.69712
H         -1.78059        3.79358        3.99219
H         -1.75193        1.52290        5.01923
H         -0.82558       -0.38646        3.76799
H          1.04836       -2.40416        3.10131
H         -0.23891       -4.38530        3.77258
H         -2.47601       -4.83193        2.78058
H         -3.36787       -3.29798        1.03644
H          0.79837        5.13882       -0.73733
H         -0.62275        7.04235       -1.43840
H         -3.02975        6.68525       -1.93251
H         -4.00648        4.40532       -1.74379
H         -2.57318        2.49554       -1.08194
H          2.29658        1.86153       -2.21251
H          4.68560        2.49695       -2.23978
H          5.66322        3.74061       -0.32762
H          4.23787        4.35009        1.61309
H          1.84204        3.71562        1.63985
H         -2.84490        1.39628        1.19055
H         -4.99356        2.35379        1.93020
H         -7.13597        1.26468        1.27910
H         -7.09980       -0.79895       -0.10225
H         -4.94414       -1.76592       -0.83526
H         -1.48474       -3.78579       -0.87626
H         -1.76453       -5.17464       -2.90179
H         -2.85976       -4.23121       -4.92202
H         -3.66884       -1.88048       -4.90280
H         -3.37707       -0.48548       -2.88268
H          2.16050        0.61284        1.35419
H          2.20904       -0.88994        2.25405
H          4.23921        0.29084        1.65857
H          6.55373        0.90522        1.12664
H          6.16317       -0.95254       -2.72908
H          3.83932       -1.59126       -2.17724
H          3.78199       -2.70529        1.76128
H          3.54359       -5.13435        2.14648
H          0.62918       -5.33113       -1.00607
H          0.87521       -2.91597       -1.38734
H          7.53919        0.30331       -1.07754
H          1.94149       -6.46229        0.77962
C          1.44150       -0.60334       -1.01467
O          1.59958       -0.70554       -2.22071

96
TS22
Ni        -0.02952       -0.40031       -0.42112
P         -2.13371       -0.81714       -0.14852
P          2.06424       -0.75050       -0.35023
C         -2.01129       -1.24989        1.62271
C         -2.92899       -2.09988        2.24634
C         -2.68240       -2.60128        3.52312
C         -1.49092       -2.24568        4.16091
C         -0.58893       -1.36898        3.56445
C         -0.82115       -0.80793        2.28937
C          0.10583        0.11449        1.58654
C          1.51426        0.23855        2.12206
C          1.82150        0.77328        3.38091
C          3.14162        0.95432        3.79251
C          4.19274        0.63107        2.93472
C          3.91999        0.10632        1.67240
C          2.59640       -0.10518        1.27763
C         -2.86252       -2.29651       -0.93409
C         -2.23867       -3.52880       -0.68194
C         -2.69592       -4.68547       -1.30513
C         -3.77716       -4.62680       -2.18799
C         -4.39827       -3.40381       -2.44256
C         -3.94448       -2.24036       -1.82003
C         -3.38253        0.49882       -0.34950
C         -4.28092        0.81920        0.67659
C         -5.20537        1.84793        0.50065
C         -5.24233        2.55926       -0.69912
C         -4.35251        2.24184       -1.72526
C         -3.42293        1.21874       -1.55326
C          1.64377       -2.52579       -0.09727
C          1.34622       -3.04758        1.16851
C          0.92028       -4.36957        1.30348
C          0.80127       -5.18529        0.17779
C          1.09960       -4.67419       -1.08856
C          1.51419       -3.35237       -1.22774
C          3.52007       -0.84408       -1.45609
C          4.65910       -1.59812       -1.13609
C          5.72655       -1.67213       -2.02869
C          5.66205       -1.00229       -3.25276
C          4.52165       -0.27258       -3.58924
C          3.45227       -0.19825       -2.69637
C         -0.51328        1.51265        1.33756
C         -0.07939        2.25013        0.03104
C         -0.97209        3.46014       -0.27447
C         -0.70417        4.24745       -1.40525
C         -1.50642        5.33747       -1.72662
C         -2.58940        5.68050       -0.91428
C         -2.85419        4.91893        0.21999
C         -2.05542        3.81839        0.53494
C          1.38783        2.71861        0.10369
C          1.85349        3.35667        1.26043
C          3.17876        3.76646        1.37049
C          4.07305        3.55789        0.31937
C          3.61497        2.96059       -0.85088
C          2.28361        2.55661       -0.95871
H         -3.81076       -2.42222        1.69988
H         -3.38406       -3.28239        3.99329
H         -1.26523       -2.64783        5.14531
H          0.31760       -1.10752        4.09752
H          1.00936        1.07319        4.03693
H          3.35042        1.36777        4.77520
H          5.22097        0.79653        3.24144
H          4.73473       -0.11596        0.99292
H         -1.40358       -3.58045        0.00737
H         -2.20479       -5.63214       -1.10176
H         -4.13324       -5.52966       -2.67478
H         -5.24200       -3.35348       -3.12432
H         -4.43323       -1.29284       -2.01929
H         -4.24161        0.27323        1.61328
H         -5.89309        2.09675        1.30331
H         -5.95357        3.36892       -0.82914
H         -4.36063        2.80974       -2.64968
H         -2.70885        0.99833       -2.33789
H          1.44046       -2.42125        2.04548
H          0.67739       -4.75380        2.28897
H          0.47043       -6.21409        0.28405
H          0.99946       -5.30270       -1.96775
H          1.74255       -2.95381       -2.21099
H          4.70187       -2.13957       -0.19616
H          6.60514       -2.25724       -1.77410
H          6.49420       -1.06145       -3.94766
H          4.46014        0.23203       -4.54851
H          2.55025        0.34194       -2.96408
H         -1.59425        1.38927        1.28855
H         -0.33943        2.18341        2.19135
H          0.13544        3.99639       -2.04022
H         -1.28123        5.92526       -2.61174
H         -3.69143        5.16913        0.86452
H         -2.30159        3.24109        1.41558
H          1.17915        3.52696        2.09072
H          3.51568        4.24097        2.28698
H          4.28949        2.79290       -1.68498
H          1.94515        2.10995       -1.88192
H         -3.21350        6.53395       -1.16220
H          5.11055        3.86365        0.41279
C         -0.18793        1.21799       -1.17610
O         -0.27432        1.53640       -2.33463
