13
Cyclopentene
C          1.38203        0.27666        0.09402
C          0.11618        1.13848        0.25036
C         -1.05172        0.23379       -0.18218
H          2.13464        0.47949        0.87356
H          1.88855        0.45673       -0.87339
H         -0.00904        1.40102        1.31293
H          0.16330        2.08282       -0.31147
H         -1.96643        0.40727        0.40812
H         -1.33458        0.39995       -1.23918
C         -0.48672       -1.14964       -0.01003
H         -1.09622       -2.05598       -0.05409
C          0.84127       -1.12625        0.14068
H          1.47629       -2.01067        0.23787
15
Phenylsilane (PhSiH3)
C          0.52046       -0.61257        0.18964
C          1.91418       -0.60916        0.20361
C          2.63404        0.59425        0.15357
C          1.91307        1.79664        0.09326
C          0.51949        1.79757        0.07908
C         -0.17887        0.59179        0.12655
H         -0.02273       -1.55992        0.23128
H          2.44803       -1.56264        0.25930
H          2.44588        2.75185        0.06140
H         -0.02456        2.74427        0.03384
H         -1.27165        0.59095        0.11785
Si         4.51221        0.59423        0.12988
H          5.03869        0.56347       -1.27075
H          5.03020        1.83043        0.79143
H          5.02833       -0.61168        0.84631
15
PhSiH2Cl
C          0.51227       -0.61845        0.11252
C          1.90641       -0.63288        0.11399
C          2.63228        0.56478        0.13762
C          1.92819        1.77896        0.16116
C          0.53563        1.79505        0.15895
C         -0.17391        0.59423        0.13446
H         -0.04097       -1.56058        0.09483
H          2.43987       -1.58709        0.09925
H          2.46887        2.73105        0.18366
H          0.00101        2.74782        0.17811
H         -1.26662        0.60534        0.13383
Si         4.50207        0.59958        0.12730
H          5.03041        1.36692        1.29103
Cl         5.23004       -1.33966        0.24857
H          5.03125        1.20390       -1.12868
71
(NPN)Ni-H     
H          7.11913        6.23218        4.94494
C          5.68656        4.08383        5.85620
H          6.77061        3.99050        5.77782
C          4.85643        2.95843        5.70683
H          5.31089        1.98217        5.53464
C          3.49291        3.12107        5.75646
H          2.81892        2.27176        5.62058
C          2.95417        4.40666        6.00013
C          1.56218        4.65304        6.10560
H          0.87080        3.81935        5.96246
C          1.08703        5.91050        6.40188
H          0.01303        6.08398        6.49125
C          1.98667        6.97358        6.62281
H          1.60152        7.95156        6.92140
C          3.34784        6.78138        6.49374
C          3.85803        5.49045        6.17385
C          8.11857        8.76743        4.84389
H          8.80402        7.92013        4.88905
C          8.49992        9.96479        4.21166
H          9.50111       10.04575        3.78683
C          7.59195       10.99149        4.12012
H          7.84564       11.92509        3.61197
C          6.31039       10.84032        4.70159
C          5.32807       11.86190        4.67709
H          5.55922       12.79746        4.16240
C          4.11376       11.69163        5.30288
H          3.37005       12.49045        5.28459
C          3.83596       10.49504        5.99441
H          2.89354       10.39085        6.53669
C          4.75571        9.46504        6.01360
C          6.01241        9.61437        5.35865
C          3.90036        7.73161        9.49722
C          4.45356        6.46469        9.58779
H          5.11974        6.10228        8.80077
C          4.16762        5.65501       10.69753
C          3.33991        6.17597       11.68969
H          3.10966        5.56332       12.56027
C          2.78772        7.46708       11.61600
C          3.07474        8.24416       10.49481
H          2.67658        9.25010       10.36825
C          4.75674        4.24448       10.75526
C          4.38507        3.51733       12.04724
H          4.83203        2.51214       12.04984
H          4.75881        4.04807       12.93564
H          3.29638        3.39452       12.15016
C          4.21284        3.43809        9.56646
H          3.11484        3.36987        9.60588
H          4.48577        3.90072        8.60632
H          4.62159        2.41539        9.57485
C          6.28730        4.32529       10.66272
H          6.72704        3.31676       10.70671
H          6.61996        4.79215        9.72291
H          6.70181        4.91442       11.49450
C          1.89443        7.96981       12.75086
C          0.67233        7.04746       12.87238
H          0.01614        7.38948       13.68770
H          0.08584        7.04459       11.94066
H          0.96120        6.00906       13.09170
C          1.40402        9.39663       12.50581
H          2.23968       10.10896       12.42912
H          0.79835        9.47095       11.58948
H          0.77073        9.72088       13.34470
C          2.69192        7.94791       14.06329
H          3.03107        6.93408       14.32164
H          3.58053        8.59368       13.99530
H          2.06753        8.31156       14.89395
N          5.21795        5.30442        6.07005
N          6.92566        8.58459        5.38946
O          4.13111        8.55561        8.40709
P          4.65184        7.94449        6.97124
Ni         6.27376        6.88353        5.94743

Activation of the (NPN)Ni-Cl catalyst by SiH3Ph. Formation of the Ni-H catalyst
71
(NPN)NiCl = Monomer precatalyst with the chloride atom.
Cl         7.96752        5.73811        5.67842
C          5.40732        4.03572        5.99533
H          6.49439        3.92278        6.02065
C          4.55708        2.93470        5.77670
H          4.99978        1.94529        5.65649
C          3.20052        3.13122        5.71192
H          2.51573        2.29815        5.53521
C          2.68171        4.43674        5.89016
C          1.29501        4.72853        5.87674
H          0.59172        3.91226        5.69576
C          0.83316        6.00640        6.10415
H         -0.23898        6.21084        6.10274
C          1.74264        7.05112        6.36071
H          1.36619        8.05181        6.58509
C          3.10224        6.80619        6.34579
C          3.60148        5.49570        6.11583
C          8.21184        8.81993        5.65228
H          8.86865        7.97888        5.88694
C          8.71900       10.02621        5.13077
H          9.79683       10.13048        5.00052
C          7.84971       11.02598        4.77087
H          8.21245       11.96019        4.33506
C          6.46058       10.84547        4.98089
C          5.48787       11.82845        4.67069
H          5.81792       12.76501        4.21505
C          4.15376       11.62187        4.94624
H          3.41859       12.39126        4.70360
C          3.73443       10.42983        5.57079
H          2.68212       10.29897        5.83190
C          4.65394        9.44222        5.86156
C          6.03033        9.61930        5.55293
C          3.86203        7.71183        9.36895
C          4.45823        6.46646        9.46208
H          5.11663        6.11365        8.66527
C          4.23500        5.67127       10.59600
C          3.42205        6.18810       11.60320
H          3.24291        5.58833       12.49465
C          2.82190        7.45669       11.52080
C          3.04860        8.22070       10.37610
H          2.61561        9.21111       10.24368
C          4.85491        4.27473       10.65702
C          4.68187        3.62934       12.03204
H          5.16498        2.64115       12.04220
H          5.14473        4.23504       12.82570
H          3.62229        3.47707       12.28626
C          4.15214        3.39804        9.60897
H          3.07493        3.31742        9.82033
H          4.26503        3.81684        8.59802
H          4.57899        2.38270        9.60485
C          6.35531        4.35046       10.34018
H          6.80630        3.34839       10.40303
H          6.55429        4.73379        9.32752
H          6.87809        5.00343       11.05514
C          1.94835        7.95416       12.67327
C          0.77780        6.98007       12.87274
H          0.13574        7.32159       13.69926
H          0.15892        6.91496       11.96460
H          1.12388        5.96549       13.11886
C          1.37993        9.34715       12.40218
H          2.17540       10.09721       12.27476
H          0.74009        9.36220       11.50631
H          0.76055        9.66676       13.25305
C          2.79639        8.01392       13.95250
H          3.19710        7.02705       14.22668
H          3.64721        8.70128       13.83024
H          2.18647        8.37175       14.79632
N          4.95954        5.27285        6.15045
N          6.91892        8.60911        5.84187
O          4.06035        8.53225        8.26118
P          4.42488        7.93089        6.79061
Ni         6.15733        6.83846        6.22007
86
Cl  -  (NPN)Ni-Cl catalyst and the phenylsilane interacting
Cl         2.37510       -1.22826       -2.67279
Ni         0.61169       -0.28733       -1.76092
Si         2.33534       -0.93672        1.16574
H          1.13450       -1.27901        0.33536
C          0.00207       -3.13464       -2.06123
H          1.09345       -3.19415       -2.05843
C         -0.79834       -4.26666       -2.31305
H         -0.31228       -5.22936       -2.47558
C         -2.16300       -4.13001       -2.36616
H         -2.80919       -4.98581       -2.57653
C         -2.74208       -2.85920       -2.12835
C         -4.14084       -2.63051       -2.11295
H         -4.81006       -3.46571       -2.33257
C         -4.65454       -1.38929       -1.80768
H         -5.73454       -1.23237       -1.78952
C         -3.78996       -0.32313       -1.48615
H         -4.21173        0.63957       -1.18879
C         -2.42121       -0.50264       -1.52451
C         -1.87005       -1.77091       -1.85860
C          2.40252        1.86353       -2.57337
H          3.12857        1.05010       -2.52851
C          2.75567        3.13579       -3.06749
H          3.78635        3.30789       -3.37877
C          1.80147        4.11510       -3.15846
H          2.04070        5.10487       -3.55486
C          0.48297        3.83823       -2.71903
C         -0.56282        4.79289       -2.74644
H         -0.35115        5.78798       -3.14494
C         -1.82056        4.48715       -2.27278
H         -2.61301        5.23736       -2.29581
C         -2.08389        3.21117       -1.73824
H         -3.07146        2.99194       -1.32703
C         -1.09121        2.25034       -1.72065
C          0.20924        2.53972       -2.21378
C         -1.30154        0.21327        1.68734
C         -1.45059       -1.16449        1.62313
H         -1.74195       -1.64147        0.68996
C         -1.22793       -1.94083        2.76462
C         -0.86109       -1.28830        3.94603
H         -0.67798       -1.88232        4.83776
C         -0.71223        0.10245        4.02177
C         -0.94756        0.85414        2.86599
H         -0.85779        1.94143        2.86177
N         -0.50527       -1.93102       -1.85417
N          1.17870        1.56408       -2.17498
O         -1.49567        1.03063        0.57932
P         -1.14017        0.63136       -0.96323
H          3.42146       -1.91173        0.86587
H          1.92497       -1.03808        2.59767
C         -0.27106        0.81763        5.29941
C         -1.35329       -3.46250        2.66044
C          1.07139        1.51558        5.03123
H          0.99405        2.26638        4.23053
H          1.42091        2.03165        5.93881
H          1.84202        0.78805        4.73366
C         -1.32862        1.85886        5.69229
H         -2.30266        1.38170        5.87941
H         -1.02320        2.38182        6.61160
H         -1.47060        2.62042        4.91091
C         -0.08881       -0.15298        6.46625
H         -1.02357       -0.67970        6.71145
H          0.68882       -0.90340        6.25832
H          0.22237        0.40187        7.36343
C         -1.25228       -4.14166        4.02636
H         -0.27273       -3.97403        4.49817
H         -2.03339       -3.78710        4.71570
H         -1.37686       -5.22853        3.91138
C         -2.70616       -3.83159        2.03487
H         -3.54065       -3.44485        2.63916
H         -2.81631       -3.43305        1.01435
H         -2.80897       -4.92594        1.97244
C         -0.21732       -3.98304        1.76655
H         -0.25810       -3.53832        0.76071
H          0.76621       -3.74238        2.19848
H         -0.28269       -5.07704        1.65745
C          2.89530        0.80997        0.75700
C          2.04494        1.90204        0.99331
C          4.16326        1.06143        0.21370
C          2.44366        3.20326        0.69485
H          1.05527        1.73331        1.42502
C          4.57197        2.36406       -0.07559
H          4.84502        0.22996        0.01508
C          3.71283        3.43623        0.16407
H          1.76840        4.04018        0.89008
H          5.56956        2.54270       -0.48466
H          4.03558        4.45651       -0.05723
86
TS_Si  -  TS for the coordination of phenylsilane to the Ni-Cl catalyst 
Cl         7.89324        5.44019        5.57914
Ni         6.19798        6.64044        6.30197
Si         7.66518        6.74339        8.69837
H          6.49875        6.09003        7.90076
C          5.04470        3.95997        5.52171
H          6.10942        3.70768        5.53809
C          4.07189        3.02696        5.10429
H          4.38861        2.02438        4.81368
C          2.75168        3.40298        5.06554
H          1.97504        2.70639        4.74010
C          2.39256        4.71566        5.46016
C          1.05870        5.19428        5.47366
H          0.25812        4.52722        5.14509
C          0.76827        6.47186        5.90025
H         -0.26455        6.82498        5.90941
C          1.79966        7.32583        6.34229
H          1.55306        8.32665        6.70480
C          3.11130        6.89441        6.32659
C          3.43545        5.58639        5.87809
C          7.54984        8.23934        4.24079
H          8.11092        7.30429        4.16326
C          7.87666        9.35799        3.44844
H          8.69260        9.27230        2.72964
C          7.18233       10.52988        3.61342
H          7.42850       11.42237        3.03284
C          6.12783       10.57652        4.55650
C          5.36420       11.74080        4.81827
H          5.60138       12.65581        4.27026
C          4.34723       11.73072        5.74794
H          3.77735       12.64023        5.94707
C          4.02893       10.54417        6.43911
H          3.22358       10.53997        7.17697
C          4.75126        9.39407        6.19489
C          5.83433        9.39059        5.28147
C          4.20700        7.34895        9.57536
C          4.17842        5.97324        9.39980
H          4.08161        5.54543        8.40341
C          4.31086        5.12713       10.50388
C          4.44369        5.71067       11.76773
H          4.54779        5.06359       12.63497
C          4.45306        7.09946       11.95749
C          4.33184        7.92209       10.83239
H          4.34570        9.01009       10.91294
N          4.74329        5.18992        5.89167
N          6.57338        8.24611        5.13152
O          4.15784        8.22356        8.49793
P          4.53307        7.80060        6.96935
H          8.82198        5.82651        8.55324
H          7.10909        6.74929       10.08161
C          4.62031        7.74117       13.33592
C          4.35638        3.61665       10.26742
C          5.91225        8.57263       13.33965
H          5.88841        9.37190       12.58371
H          6.05823        9.04738       14.32217
H          6.78867        7.93942       13.13288
C          3.41659        8.65130       13.61944
H          2.47700        8.07819       13.60746
H          3.51858        9.11796       14.61126
H          3.32717        9.46167       12.88052
C          4.71081        6.69743       14.44959
H          3.80461        6.07520       14.50299
H          5.58043        6.03486       14.32352
H          4.82177        7.20251       15.42033
C          4.35319        2.83102       11.57869
H          5.24103        3.04949       12.19051
H          3.45706        3.04646       12.18012
H          4.36115        1.75160       11.36684
C          3.14062        3.18348        9.43529
H          2.19932        3.43446        9.94725
H          3.12364        3.66267        8.44404
H          3.16159        2.09499        9.27252
C          5.64577        3.28902        9.49714
H          5.68107        3.80267        8.52376
H          6.53518        3.59336       10.07017
H          5.71810        2.20644        9.30902
C          8.01633        8.49362        8.13665
C          7.24148        9.55839        8.62468
C          9.02002        8.76709        7.19434
C          7.44533       10.85748        8.16305
H          6.47011        9.37209        9.37691
C          9.23181       10.06740        6.74167
H          9.62983        7.94963        6.79960
C          8.43903       11.11228        7.21879
H          6.83440       11.67632        8.55023
H         10.02187       10.26864        6.01427
H          8.60702       12.13208        6.86402
86
Si_2  -  Precatalytic structure. Phenylsilane already coordinated to the Ni-Cl catalyst 
Cl         3.13920       -1.36177       -1.62571
Si         2.40610        0.13322        0.99053
Ni         1.26937       -0.36934       -1.03218
H          1.35395       -1.06082        0.28350
C          0.34778       -2.73433       -2.79472
H          1.43139       -2.89594       -2.79509
C         -0.53063       -3.60567       -3.47601
H         -0.12293       -4.45984       -4.01862
C         -1.88203       -3.36135       -3.43489
H         -2.58962       -4.01838       -3.94683
C         -2.36554       -2.24233       -2.71158
C         -3.73900       -1.91577       -2.58828
H         -4.47775       -2.54905       -3.08543
C         -4.14290       -0.82595       -1.84775
H         -5.20475       -0.59104       -1.75337
C         -3.19125       -0.01075       -1.19995
H         -3.52462        0.83918       -0.59922
C         -1.84531       -0.29640       -1.31320
C         -1.40471       -1.41754       -2.06455
C          2.26097        1.10198       -3.41402
H          2.83955        0.17865       -3.50767
C          2.50062        2.20869       -4.25350
H          3.25156        2.12363       -5.04002
C          1.81079        3.37765       -4.04199
H          1.99945        4.26356       -4.65337
C          0.83905        3.43116       -3.01398
C          0.08102        4.58691       -2.69989
H          0.25519        5.50058       -3.27306
C         -0.85593        4.56744       -1.68973
H         -1.42459        5.46906       -1.45419
C         -1.09875        3.38356       -0.96098
H         -1.84847        3.37034       -0.16682
C         -0.37207        2.24740       -1.24610
C          0.62836        2.25417       -2.24945
C         -1.21403        0.02571        2.00057
C         -1.12685       -1.33065        1.71734
H         -0.97877       -1.67504        0.69594
C         -1.22505       -2.26233        2.75487
C         -1.42753       -1.77795        4.04962
H         -1.50467       -2.49401        4.86974
C         -1.53274       -0.41095        4.34254
C         -1.41938        0.50010        3.28829
H         -1.47351        1.57640        3.44458
N         -0.07148       -1.68434       -2.12143
N          1.37009        1.12251       -2.44120
O         -1.07048        0.98770        1.00319
P         -0.53250        0.63355       -0.48803
H          1.51862        0.32110        2.17306
H          3.53065       -0.78098        1.30035
C          2.87962        1.82805        0.35790
C          3.90568        2.01990       -0.58077
C          2.14611        2.94103        0.79948
C          4.18655        3.29394       -1.06624
H          4.47174        1.15854       -0.94528
C          2.42589        4.21577        0.30941
H          1.34695        2.81144        1.53527
C          3.44420        4.39183       -0.62585
H          4.99236        3.43405       -1.79069
H          1.85163        5.07490        0.66380
H          3.66885        5.39098       -1.00700
C         -1.09793       -3.76346        2.49187
C         -1.75156        0.04026        5.78757
C         -2.36802       -4.47346        2.98024
H         -2.29384       -5.55710        2.80001
H         -2.52997       -4.32687        4.05796
H         -3.25814       -4.09799        2.45257
C          0.12370       -4.29703        3.25430
H          1.04644       -3.79781        2.92026
H          0.02935       -4.13764        4.33835
H          0.23968       -5.37863        3.08391
C         -0.91147       -4.06896        1.00328
H         -1.76877       -3.72449        0.40301
H          0.00428       -3.60910        0.59876
H         -0.82301       -5.15543        0.85741
C         -0.57831       -0.45157        6.64813
H          0.37612       -0.03765        6.28830
H         -0.71518       -0.13498        7.69358
H         -0.49370       -1.54812        6.64164
C         -3.06513       -0.56300        6.30654
H         -3.04845       -1.66262        6.28859
H         -3.24199       -0.25017        7.34714
H         -3.92027       -0.22865        5.69949
C         -1.83523        1.56209        5.90653
H         -0.90785        2.05121        5.57085
H         -2.67610        1.97372        5.32737
H         -1.99161        1.84361        6.95821
86
TS_Cl_H  -  TS of the formation of the (NPN)Ni-H catalyst and SiH2PhCl 
Cl         7.98627        5.50924        6.97853
Si         7.36182        6.89799        8.89932
Ni         6.04157        6.54932        6.86866
H          5.47786        5.68659        7.85385
C          5.54974        4.54010        4.52674
H          6.63152        4.40581        4.63927
C          4.81269        3.74717        3.61970
H          5.32931        3.00733        3.00646
C          3.45074        3.91672        3.54317
H          2.84600        3.31235        2.86235
C          2.81964        4.88334        4.36538
C          1.42121        5.11492        4.37830
H          0.78289        4.52854        3.71300
C          0.87132        6.05583        5.22082
H         -0.20850        6.21633        5.23149
C          1.69463        6.81879        6.07695
H          1.24531        7.55180        6.75182
C          3.06209        6.63099        6.07478
C          3.65029        5.64993        5.22914
C          7.67707        8.11923        4.95799
H          8.29489        7.21821        5.00347
C          8.09254        9.24350        4.21747
H          9.02716        9.19774        3.65705
C          7.32333       10.38172        4.24236
H          7.63051       11.28158        3.70368
C          6.11500       10.38774        4.97964
C          5.26532       11.51735        5.08261
H          5.55361       12.43988        4.57332
C          4.09892       11.45890        5.81246
H          3.45771       12.33902        5.89076
C          3.71654       10.26162        6.45464
H          2.78780       10.22248        7.02846
C          4.52450        9.14759        6.37323
C          5.75083        9.19464        5.65915
C          3.46926        7.07416        9.59630
C          3.39168        5.69585        9.44825
H          3.17806        5.26842        8.46956
C          3.60231        4.87272       10.55863
C          3.84314        5.48748       11.79141
H          4.01849        4.85465       12.66326
C          3.87358        6.87828       11.95790
C          3.68110        7.67820       10.82743
H          3.71178        8.76565       10.87891
N          4.99498        5.45488        5.28909
N          6.56013        8.09207        5.65782
O          3.39325        7.90768        8.48183
P          4.22226        7.53882        7.12656
H          6.30177        6.52132        9.87607
H          8.66191        6.42636        9.44703
C          7.47058        8.73961        8.60063
C          8.58939        9.29744        7.96206
C          6.42944        9.59047        9.00177
C          8.65571       10.66654        7.71584
H          9.41954        8.65495        7.65325
C          6.50057       10.96225        8.76706
H          5.55412        9.17678        9.50820
C          7.60951       11.49999        8.11555
H          9.53280       11.08924        7.22003
H          5.68711       11.61443        9.09331
H          7.66574       12.57503        7.92889
C          3.62451        3.34921       10.43440
C          4.16230        7.47445       13.33621
C          2.61190        2.73561       11.41047
H          2.62811        1.63737       11.33668
H          2.83479        3.00051       12.45422
H          1.59019        3.07861       11.18711
C          5.04098        2.85899       10.77193
H          5.78136        3.29498       10.08266
H          5.33448        3.13133       11.79642
H          5.09833        1.76266       10.68692
C          3.27913        2.88679        9.01754
H          2.27129        3.21075        8.71439
H          4.00357        3.26001        8.27600
H          3.30033        1.78810        8.97094
C          5.55170        7.00600       13.79426
H          6.32974        7.33011       13.08575
H          5.79028        7.43017       14.78174
H          5.60865        5.91091       13.87924
C          3.09662        6.99150       14.33031
H          3.08659        5.89542       14.42173
H          3.29349        7.40657       15.33080
H          2.09123        7.31280       14.01854
C          4.15035        9.00311       13.31223
H          4.92314        9.40941       12.64121
H          3.17252        9.40093       13.00003
H          4.35682        9.39124       14.32044
86
H  -  (NPN)Ni-H catalyst already formed with the SiH2PhCl silane still interacting with the Ni atom. 
Cl         3.20614       -1.42727       -0.96174
Si         3.42598       -0.49384        0.97296
Ni         1.10511       -0.45503       -1.14446
H          0.60338       -1.30258       -0.08543
C          0.37800       -2.53808       -3.52030
H          1.46535       -2.66076       -3.56815
C         -0.45819       -3.35057       -4.31765
H         -0.01570       -4.08762       -4.98954
C         -1.81945       -3.19831       -4.21414
H         -2.50236       -3.81412       -4.80490
C         -2.34688       -2.23031       -3.32389
C         -3.73691       -2.01725       -3.14539
H         -4.44078       -2.62040       -3.72402
C         -4.19465       -1.07241       -2.25515
H         -5.26722       -0.92327       -2.11619
C         -3.28151       -0.29211       -1.51440
H         -3.65419        0.44111       -0.79444
C         -1.92107       -0.46102       -1.67541
C         -1.42107       -1.44476       -2.57853
C          2.66235        1.18908       -3.03517
H          3.31193        0.31006       -3.04050
C          3.02474        2.34256       -3.75815
H          3.94682        2.34024       -4.34093
C          2.21276        3.44939       -3.69993
H          2.47089        4.36734       -4.23392
C          1.02426        3.39756       -2.93311
C          0.13875        4.49595       -2.79153
H          0.37717        5.43250       -3.30118
C         -0.99847        4.38898       -2.02316
H         -1.66823        5.24449       -1.91515
C         -1.31278        3.17332       -1.37680
H         -2.21584        3.09757       -0.76687
C         -0.47478        2.08629       -1.50002
C          0.72120        2.18301       -2.26023
C         -1.43139        0.03223        1.77527
C         -1.52347       -1.34718        1.63951
H         -1.64781       -1.78474        0.65099
C         -1.45236       -2.16029        2.77470
C         -1.31655       -1.53838        4.01939
H         -1.25551       -2.16369        4.91219
C         -1.25286       -0.14664        4.17071
C         -1.31110        0.64199        3.01828
H         -1.25873        1.72910        3.05984
N         -0.07551       -1.62396       -2.69226
N          1.56387        1.10309       -2.30949
O         -1.43469        0.86492        0.66748
P         -0.67808        0.46227       -0.72990
H          2.56857       -1.27931        1.89266
H          4.87909       -0.67684        1.22645
C          2.91768        1.28495        0.83275
C          3.66377        2.19916        0.07304
C          1.74599        1.72437        1.46923
C          3.23217        3.51581       -0.06963
H          4.58755        1.88263       -0.42037
C          1.32173        3.04381        1.33457
H          1.15107        1.02675        2.06528
C          2.05966        3.93744        0.55875
H          3.81694        4.21969       -0.66623
H          0.40660        3.37396        1.83096
H          1.72277        4.97073        0.44754
C         -1.48766       -3.68563        2.67095
C         -1.09950        0.46112        5.56587
C         -2.64488       -4.23149        3.51853
H         -2.67907       -5.33024        3.45626
H         -2.53933       -3.96269        4.57968
H         -3.61097       -3.83851        3.16684
C         -0.15376       -4.24221        3.19104
H          0.68954       -3.85998        2.59463
H          0.02280       -3.96478        4.24071
H         -0.14645       -5.34158        3.12930
C         -1.67728       -4.15477        1.22691
H         -2.62712       -3.79569        0.80095
H         -0.85549       -3.81858        0.57488
H         -1.69589       -5.25415        1.19325
C          0.19840       -0.06177        6.19874
H          1.07359        0.22160        5.59342
H          0.32984        0.36161        7.20659
H          0.19626       -1.15730        6.29530
C         -2.30122        0.04813        6.42809
H         -2.37603       -1.04436        6.53082
H         -2.20972        0.47294        7.43971
H         -3.24365        0.40977        5.98937
C         -1.03401        1.98807        5.52222
H         -0.17264        2.34474        4.93602
H         -1.95023        2.42621        5.09760
H         -0.92219        2.38394        6.54236

Structures of the Cycle with the (NPN)Ni-H catalyst
84
I - Coordination of the cyclopentene
H          5.80803        8.78760        8.35857
Ni         6.20148        7.63611        7.59745
C          7.49598        8.94699       10.36659
C          7.20732        7.43827       10.45029
C          7.52613        6.92716        9.07580
C          8.16973        7.87883        8.32577
C          8.39985        9.12945        9.13384
H          7.95355        9.34111       11.28455
H          6.17891        7.20322       10.76407
H          7.87704        6.92677       11.16623
H          7.46395        5.86245        8.83791
H          8.70672        7.68789        7.38987
H          8.19752       10.05610        8.57631
H          9.46892        9.15848        9.41325
H          6.55140        9.49195       10.21800
C          7.37223        5.28908        6.22725
H          8.25719        5.56261        6.80810
C          7.41534        4.15688        5.39192
H          8.33391        3.57218        5.32918
C          6.28966        3.81129        4.68397
H          6.27902        2.93158        4.03562
C          5.12694        4.60993        4.79619
C          3.92351        4.32450        4.10153
H          3.88761        3.44561        3.45360
C          2.82210        5.13765        4.23803
H          1.90038        4.90789        3.69986
C          2.88029        6.27854        5.06833
H          2.00582        6.92789        5.16150
C          4.03325        6.58100        5.76042
C          5.17744        5.74820        5.64910
C          6.66241        9.40186        3.85345
H          7.54732        8.76423        3.74809
C          6.49734       10.52202        3.00494
H          7.25202       10.74319        2.24824
C          5.38416       11.31582        3.15573
H          5.22616       12.19145        2.52084
C          4.43100       10.99009        4.15172
C          3.24866       11.73249        4.40516
H          3.03933       12.61751        3.79930
C          2.37841       11.34802        5.40048
H          1.47401       11.92998        5.58906
C          2.64010       10.20312        6.18940
H          1.95001        9.90737        6.98237
C          3.77668        9.46006        5.95476
C          4.69642        9.83892        4.94244
C          3.30461        7.24004        9.16512
C          3.63564        5.89444        9.13232
H          3.64482        5.37062        8.17514
C          3.91965        5.21532       10.32715
C          3.85037        5.93690       11.51852
H          4.06501        5.42732       12.45718
C          3.51123        7.30143       11.56312
C          3.23932        7.95197       10.35930
H          2.98199        9.00936       10.31746
N          6.30663        6.05598        6.36778
N          5.79939        9.06911        4.78545
O          3.04708        7.92366        7.98506
P          4.26126        7.99774        6.87906
C          4.27662        3.72870       10.26946
C          3.46340        8.02447       12.91033
C          4.54306        3.14659       11.65737
H          4.79594        2.07943       11.57146
H          5.38657        3.64681       12.15724
H          3.66007        3.22496       12.30899
C          3.11156        2.95881        9.63036
H          2.18787        3.08964       10.21371
H          2.90992        3.29688        8.60263
H          3.34049        1.88258        9.58922
C          5.54056        3.54557        9.41602
H          5.40819        3.94003        8.39678
H          6.39800        4.06157        9.87541
H          5.79550        2.47772        9.33203
C          2.42356        7.33835       13.80850
H          1.42469        7.36808       13.34748
H          2.67552        6.28480       13.99904
H          2.36593        7.84853       14.78240
C          4.84750        7.95187       13.57200
H          5.60618        8.45988       12.95665
H          4.82499        8.44514       14.55604
H          5.17621        6.91369       13.72755
C          3.07885        9.49605       12.75770
H          3.80350       10.04710       12.13837
H          2.07967        9.61487       12.31188
H          3.05824        9.97789       13.74631
84
TS_I_II - TS for the C-H bond formation
H          5.95043        8.89409        8.14640
Ni         6.32250        7.63889        7.56631
C          7.13628        8.52035       10.62797
C          7.50995        7.07378       10.26006
C          7.93480        7.16946        8.81438
C          8.06695        8.48559        8.43353
C          7.88030        9.40067        9.61631
H          7.38196        8.76982       11.66926
H          6.68258        6.36830       10.43093
H          8.36897        6.70675       10.85120
H          8.41124        6.33246        8.30471
H          8.56639        8.81299        7.51471
H          7.36768       10.34534        9.38475
H          8.88972        9.66569        9.98167
H          6.05041        8.65427       10.50766
C          7.31379        5.14023        6.27140
H          8.23801        5.37471        6.80072
C          7.26325        3.97514        5.48324
H          8.14430        3.33529        5.42125
C          6.09939        3.66901        4.82308
H          6.01350        2.76500        4.21512
C          4.99725        4.54929        4.92789
C          3.76479        4.31655        4.26504
H          3.65954        3.41377        3.65888
C          2.72400        5.20900        4.37654
H          1.77997        5.01990        3.86184
C          2.87727        6.37928        5.15068
H          2.05446        7.09506        5.22542
C          4.06006        6.62789        5.81264
C          5.14351        5.71657        5.72992
C          6.60897        9.21009        3.59205
H          7.44606        8.51859        3.44441
C          6.43491       10.30295        2.71009
H          7.13498       10.44967        1.88579
C          5.38204       11.16436        2.91356
H          5.21871       12.02079        2.25430
C          4.49840       10.93412        3.99665
C          3.38123       11.75095        4.30961
H          3.16978       12.62125        3.68350
C          2.57575       11.45528        5.38644
H          1.72055       12.09293        5.61929
C          2.84069       10.33037        6.20256
H          2.20141       10.10433        7.05837
C          3.91540        9.51732        5.91357
C          4.76710        9.80296        4.81476
C          3.43601        7.35450        9.17815
C          3.76900        6.00937        9.11320
H          3.80175        5.51148        8.14435
C          4.02218        5.29191       10.29144
C          3.91002        5.97181       11.50382
H          4.09799        5.43187       12.43105
C          3.54859        7.32827       11.58393
C          3.31829        8.02102       10.39435
H          3.05313        9.07734       10.38164
N          6.30471        5.97939        6.42091
N          5.80953        8.96533        4.60435
O          3.21805        8.08150        8.01709
P          4.39293        8.06960        6.86442
C          4.36781        3.80430       10.19848
C          3.40725        7.99161       12.95480
C          4.81285        3.23510       11.54572
H          5.08314        2.17490       11.43183
H          5.69309        3.76496       11.94144
H          4.01235        3.28721       12.29824
C          3.11862        3.04449        9.72695
H          2.28720        3.17778       10.43518
H          2.77860        3.39707        8.74116
H          3.33072        1.96672        9.64672
C          5.50159        3.59170        9.18434
H          5.21114        3.90215        8.16977
H          6.40236        4.15800        9.46786
H          5.77093        2.52545        9.13585
C          2.25850        7.30806       13.71242
H          1.31013        7.40592       13.16265
H          2.45080        6.23556       13.86385
H          2.12837        7.76857       14.70406
C          4.71321        7.82955       13.74552
H          5.55415        8.30614       13.21988
H          4.61850        8.30278       14.73495
H          4.97116        6.77310       13.90909
C          3.09587        9.48386       12.83904
H          3.89012       10.02739       12.30389
H          2.14138        9.66582       12.32240
H          3.01363        9.92458       13.84346
84
II - Ni-Alkyl post TS. Agostic interaction.
H          6.38112        9.08964        8.35566
Ni         6.39387        7.74111        7.52902
C          7.21390        7.25331       10.51964
C          8.25493        6.74640        9.51979
C          8.11634        7.70373        8.35018
C          7.49430        8.94283        8.84158
C          7.24900        8.77021       10.34137
H          7.40813        6.93641       11.55387
H          8.11070        5.68675        9.25306
H          9.27263        6.82355        9.94576
H          8.92936        7.77354        7.61578
H          7.92356        9.89819        8.50857
H          6.34146        9.27593       10.70217
H          8.10931        9.20627       10.87548
H          6.21353        6.87457       10.24777
C          7.41066        5.28421        6.47148
H          8.29687        5.57786        7.03282
C          7.40427        4.07254        5.75693
H          8.29466        3.44295        5.77163
C          6.27447        3.70968        5.06612
H          6.22986        2.77115        4.50806
C          5.15070        4.56848        5.07902
C          3.94561        4.26513        4.39505
H          3.88362        3.32910        3.83516
C          2.87586        5.12913        4.43379
H          1.95278        4.88526        3.90437
C          2.97001        6.33737        5.15711
H          2.11986        7.02425        5.18348
C          4.12613        6.66080        5.83464
C          5.24029        5.78254        5.81678
C          6.58564        9.31764        3.60675
H          7.47088        8.67914        3.51011
C          6.36622       10.36269        2.67822
H          7.07932       10.52495        1.86812
C          5.25384       11.15938        2.81948
H          5.05487       11.97821        2.12326
C          4.35493       10.91135        3.88598
C          3.17816       11.66361        4.13671
H          2.92962       12.49519        3.47276
C          2.36157       11.35360        5.20107
H          1.46016       11.94144        5.38589
C          2.67312       10.27723        6.06516
H          2.02290       10.03900        6.90954
C          3.80619        9.52611        5.83739
C          4.67168        9.83102        4.75407
C          3.36961        7.42035        9.14533
C          3.60980        6.05516        9.10408
H          3.58127        5.53731        8.14508
C          3.86141        5.35128       10.29087
C          3.83657        6.06374       11.48914
H          4.02308        5.53340       12.42203
C          3.57968        7.44488       11.54654
C          3.35399        8.12336       10.34798
H          3.15651        9.19430       10.31770
N          6.37895        6.11254        6.51681
N          5.77356        9.05807        4.60537
O          3.14087        8.12503        7.97356
P          4.35672        8.14596        6.85344
C          4.14997        3.85121       10.21445
C          3.55047        8.15105       12.90362
C          4.44592        3.25221       11.58910
H          4.65261        2.17630       11.48982
H          5.32687        3.71700       12.05773
H          3.59245        3.36089       12.27488
C          2.92962        3.13525        9.61753
H          2.03712        3.29225       10.24160
H          2.69811        3.49642        8.60390
H          3.11505        2.05177        9.55267
C          5.37071        3.62091        9.31025
H          5.19463        3.98213        8.28583
H          6.25716        4.14080        9.70558
H          5.60400        2.54655        9.24891
C          2.42286        7.54270       13.75125
H          1.44762        7.66548       13.25636
H          2.57773        6.46809       13.92789
H          2.37342        8.03897       14.73285
C          4.89557        7.95018       13.61623
H          5.72006        8.39491       13.03844
H          4.87717        8.43311       14.60530
H          5.12632        6.88606       13.77093
C          3.29835        9.65202       12.76291
H          4.08380       10.14596       12.16956
H          2.32556        9.86315       12.29366
H          3.29285       10.12304       13.75688

Formation of the C-Si bond = Silane Product
99
III  -  Inclusion of the silane forming the Ni-C-Si-H ordering
Si         0.03121       -0.06749        2.48419
C          1.18976       -2.76135        1.60320
H         -0.46942       -1.19477        1.18100
Ni         0.87441       -1.10278        0.62976
H         -0.26733       -0.97858        3.62419
H          1.85128       -3.22398        0.84115
C          0.72977       -3.40250       -1.54987
H          0.97062       -4.00064       -0.66757
C          0.53080       -4.04478       -2.79024
H          0.62164       -5.13011       -2.85242
C          0.21733       -3.28395       -3.88899
H          0.04572       -3.74316       -4.86574
C          0.11430       -1.87915       -3.74893
C         -0.21811       -1.01761       -4.82397
H         -0.40063       -1.45359       -5.80904
C         -0.31851        0.34181       -4.63251
H         -0.58618        0.99572       -5.46468
C         -0.07984        0.89727       -3.35827
H         -0.17821        1.97552       -3.20948
C          0.25763        0.08555       -2.29469
C          0.34926       -1.32133       -2.45843
C          3.86389       -1.35075        0.70397
H          3.60827       -2.36805        1.00268
C          5.20741       -0.93012        0.74459
H          5.97498       -1.63131        1.07456
C          5.51433        0.35924        0.38657
H          6.54138        0.72989        0.43022
C          4.48085        1.21354       -0.06319
C          4.70817        2.54818       -0.48252
H          5.72552        2.94387       -0.43913
C          3.67280        3.33166       -0.93866
H          3.86055        4.35951       -1.25502
C          2.36504        2.80843       -1.00811
H          1.54375        3.43068       -1.37046
C          2.11420        1.51737       -0.59609
C          3.15640        0.69502       -0.09513
N          0.64259       -2.10102       -1.37544
N          2.86375       -0.57538        0.33336
O         -0.51486        1.94864       -0.44655
P          0.52297        0.68670       -0.60608
C          1.77826       -4.37507        3.29990
H          1.70195       -4.53459        4.38533
H          2.68347       -4.90760        2.96990
C          0.53643       -4.88981        2.53576
H          0.82687       -5.66175        1.80567
H         -0.20762       -5.35439        3.19904
C         -0.02929       -3.65833        1.81280
H         -0.57507       -3.90655        0.88983
H         -0.74996       -3.14168        2.46901
C          1.88745       -2.87620        2.95670
H          1.34376       -2.29055        3.71440
H          2.92779       -2.52007        2.96780
H         -1.15600        0.79918        2.23659
C         -1.86845        1.72276       -0.23561
C         -2.60696        2.78736        0.27393
C         -2.44829        0.49232       -0.49353
C         -3.96298        2.61271        0.54685
H         -2.09515        3.73047        0.46002
C         -3.80713        0.28556       -0.21854
H         -1.85376       -0.32604       -0.90030
C         -4.53864        1.35347        0.29520
H         -5.59626        1.21341        0.51510
C          1.48796        1.06916        2.82431
C          2.68128        0.61815        3.41099
C          1.40577        2.41295        2.42713
C          3.76122        1.47904        3.58486
H          2.76873       -0.41860        3.74048
C          2.48725        3.27635        2.59899
H          0.48578        2.79150        1.97277
C          3.66790        2.80957        3.17277
H          4.67889        1.11339        4.05185
H          2.40521        4.32024        2.28718
H          4.51433        3.48648        3.31118
C         -4.82953        3.73473        1.12033
C         -4.39976       -1.09772       -0.48997
C         -5.41687        3.27802        2.46406
H         -4.61838        3.03811        3.18282
H         -6.03891        4.07617        2.89782
H         -6.05066        2.38582        2.35440
C         -4.02917        5.01643        1.35237
H         -3.20897        4.86327        2.07064
H         -3.60319        5.40940        0.41645
H         -4.68702        5.79483        1.76626
C         -5.96742        4.04084        0.13521
H         -6.60573        3.16233       -0.03963
H         -6.60788        4.84473        0.53004
H         -5.56964        4.36783       -0.83761
C         -5.87940       -1.17095       -0.11512
H         -6.03960       -0.96740        0.95436
H         -6.48363       -0.45866       -0.69686
H         -6.26696       -2.17938       -0.32251
C         -3.63077       -2.13995        0.33745
H         -2.56446       -2.17566        0.06463
H         -3.69561       -1.91551        1.41332
H         -4.04942       -3.14504        0.17292
C         -4.25302       -1.42213       -1.98431
H         -4.78416       -0.68236       -2.60215
H         -3.19832       -1.42874       -2.30115
H         -4.67410       -2.41593       -2.20278
99
TSA1 - TS for the C-Si bond formation
Si        -5.53475       -3.16349        5.15039
C         -4.09646       -4.97877        4.67103
H         -5.60163       -4.00153        2.98060
Ni        -4.29848       -3.50073        3.29178
H         -6.24519       -4.18618        5.96907
H         -3.14153       -5.03333        4.11266
C         -2.46303       -5.75218        1.70545
H         -2.27566       -6.07519        2.73671
C         -1.94821       -6.51230        0.63310
H         -1.35388       -7.40386        0.83852
C         -2.22721       -6.11436       -0.65216
H         -1.86209       -6.68389       -1.51053
C         -3.00338       -4.94945       -0.86601
C         -3.35530       -4.47031       -2.15268
H         -3.01060       -5.01935       -3.03220
C         -4.12462       -3.33757       -2.29383
H         -4.40258       -2.98431       -3.28876
C         -4.55744       -2.62096       -1.15702
H         -5.17467       -1.72768       -1.27763
C         -4.21527       -3.05186        0.10847
C         -3.45157       -4.23742        0.28382
C         -1.80891       -2.58152        4.60586
H         -1.93343       -3.51896        5.14756
C         -0.78056       -1.69234        4.97135
H         -0.11136       -1.95922        5.78969
C         -0.66402       -0.49875        4.30330
H          0.10807        0.22622        4.57217
C         -1.56753       -0.20130        3.25541
C         -1.54334        1.01814        2.53309
H         -0.78025        1.75952        2.78144
C         -2.46957        1.27315        1.54655
H         -2.44776        2.22108        1.00540
C         -3.45074        0.31036        1.22838
H         -4.18744        0.51875        0.44832
C         -3.49223       -0.89087        1.90587
C         -2.56535       -1.16587        2.94341
N         -3.18204       -4.66490        1.54702
N         -2.67348       -2.34112        3.63973
O         -6.06553       -1.46136        1.14790
P         -4.69839       -2.21620        1.63176
C         -3.34933       -6.73297        6.09314
H         -3.28758       -7.17526        7.09847
H         -2.36420       -6.87916        5.61806
C         -4.46087       -7.34648        5.23259
H         -4.11155       -8.22642        4.67323
H         -5.28803       -7.69151        5.87073
C         -4.94304       -6.20825        4.30326
H         -4.84211       -6.45262        3.23570
H         -6.01253       -6.00403        4.46787
C         -3.68146       -5.24133        6.12749
H         -4.52285       -5.07997        6.82060
H         -2.84686       -4.62146        6.48398
H         -6.60975       -2.34036        4.52532
C         -7.07069       -1.21725        2.08300
C         -7.02354       -0.05025        2.83897
C         -8.06268       -2.16605        2.24330
C         -7.99737        0.17002        3.81412
H         -6.22261        0.66501        2.65379
C         -9.04758       -1.97591        3.22309
H         -8.03881       -3.06054        1.61874
C         -8.99036       -0.80838        3.98602
H         -9.74547       -0.64736        4.75454
C         -4.56253       -1.93061        6.19524
C         -3.98787       -2.17740        7.45070
C         -4.41472       -0.64380        5.64806
C         -3.27112       -1.18507        8.12058
H         -4.10877       -3.15073        7.93021
C         -3.69645        0.34864        6.30944
H         -4.88287       -0.41456        4.68595
C         -3.11508        0.07609        7.54808
H         -2.84031       -1.39639        9.10231
H         -3.59972        1.34195        5.86360
H         -2.55556        0.85226        8.07566
C         -8.00416        1.41942        4.69534
C        -10.09990       -3.06223        3.44399
C         -7.88156        0.99650        6.16720
H         -6.94520        0.44641        6.34574
H         -7.88732        1.88349        6.81967
H         -8.71614        0.35086        6.47737
C         -6.84611        2.36099        4.36159
H         -5.86823        1.88022        4.51856
H         -6.89511        2.71852        3.32157
H         -6.88573        3.24417        5.01610
C         -9.32242        2.17705        4.48059
H        -10.19497        1.56252        4.74580
H         -9.34917        3.08181        5.10753
H         -9.43450        2.48488        3.42983
C        -11.10375       -2.67804        4.53106
H        -10.61648       -2.53067        5.50681
H        -11.65228       -1.75885        4.27516
H        -11.84487       -3.48193        4.65212
C         -9.38598       -4.35365        3.87421
H         -8.67603       -4.70369        3.10907
H         -8.82524       -4.19937        4.80898
H        -10.11833       -5.15841        4.04295
C        -10.86497       -3.30407        2.13534
H        -11.37468       -2.38748        1.80184
H        -10.19967       -3.63375        1.32353
H        -11.62711       -4.08573        2.27799
99
IV  -  Product post TS. New silane formed: PhSiH2Cyclopentyl, with still a strong interaction with the Ni atom.
Si        -0.63905       -1.04094        2.31771
C          0.37251       -2.54291        1.65256
H         -0.49151       -1.61453       -0.67790
Ni         0.72311       -1.06443       -0.10683
H         -1.37194       -1.71537        3.43874
H          1.11325       -2.48048        0.79828
C          2.80410       -3.21947       -1.67092
H          3.04971       -3.52310       -0.64666
C          3.32857       -3.94747       -2.76165
H          3.98483       -4.80008       -2.58021
C          2.98286       -3.56512       -4.03542
H          3.35600       -4.10813       -4.90749
C          2.12688       -2.45198       -4.22166
C          1.71002       -1.99710       -5.49803
H          2.06736       -2.52188       -6.38734
C          0.86474       -0.91793       -5.61649
H          0.53775       -0.58258       -6.60267
C          0.41345       -0.23455       -4.46608
H         -0.26821        0.61304       -4.56914
C          0.81509       -0.64071       -3.21005
C          1.66898       -1.77128       -3.05647
C          3.08307       -0.10465        1.36264
H          2.95168       -1.03727        1.91303
C          4.10130        0.79414        1.73417
H          4.75961        0.53976        2.56508
C          4.22084        1.98234        1.05659
H          4.98564        2.71316        1.33038
C          3.32970        2.26822       -0.00558
C          3.35269        3.48250       -0.73684
H          4.10295        4.23466       -0.48183
C          2.44193        3.71857       -1.74265
H          2.46378        4.66240       -2.29101
C          1.48035        2.74051       -2.07583
H          0.76314        2.93174       -2.87817
C          1.43940        1.54456       -1.38954
C          2.34711        1.29320       -0.32812
N          2.01272       -2.17959       -1.80535
N          2.23653        0.12203        0.37726
O         -1.12397        0.84339       -2.13927
P          0.29096        0.16757       -1.68401
C          1.19237       -4.63363        2.57401
H          1.52253       -5.20749        3.45252
H          1.84252       -4.92365        1.72926
C         -0.27187       -4.85681        2.21395
H         -0.46775       -5.83856        1.75906
H         -0.88404       -4.79700        3.12849
C         -0.61079       -3.69430        1.27392
H         -0.45702       -3.97785        0.22283
H         -1.66704       -3.39230        1.35578
C          1.25554       -3.12523        2.79050
H          0.81954       -2.88780        3.77537
H          2.28003       -2.72425        2.79723
H         -1.63799       -0.49121        1.36343
C         -2.10010        1.07548       -1.17068
C         -2.05827        2.25563       -0.43407
C         -3.07620        0.11570       -0.97551
C         -3.02699        2.48547        0.54451
H         -1.27354        2.98093       -0.64730
C         -4.05862        0.31741        0.00525
H         -3.05215       -0.78726       -1.58742
C         -4.00695        1.49970        0.74538
H         -4.76331        1.67287        1.51002
C          0.38175        0.36674        3.03038
C          1.15403        0.21460        4.19271
C          0.38194        1.61898        2.39559
C          1.91385        1.27097        4.69453
H          1.15674       -0.73835        4.72935
C          1.13920        2.67765        2.89346
H         -0.22419        1.76591        1.49683
C          1.90992        2.50372        4.04294
H          2.50176        1.13532        5.60557
H          1.12358        3.64574        2.38640
H          2.49891        3.33433        4.43942
C         -3.06010        3.76832        1.37651
C         -5.12372       -0.75643        0.23153
C         -2.97496        3.41432        2.86865
H         -2.03648        2.88911        3.10165
H         -3.01355        4.33051        3.47814
H         -3.80914        2.77140        3.18524
C         -1.90058        4.70355        1.03047
H         -0.92362        4.23075        1.21404
H         -1.93573        5.02900       -0.02049
H         -1.95195        5.60641        1.65664
C         -4.37773        4.50637        1.09593
H         -5.25213        3.89761        1.36840
H         -4.42427        5.43843        1.68024
H         -4.46661        4.76480        0.02977
C         -6.11831       -0.35896        1.32237
H         -5.62417       -0.21154        2.29474
H         -6.66075        0.56362        1.06598
H         -6.86576       -1.15584        1.45070
C         -4.43462       -2.06239        0.65509
H         -3.72012       -2.41417       -0.10462
H         -3.88587       -1.92677        1.59973
H         -5.18142       -2.85737        0.80562
C         -5.89680       -0.98108       -1.07593
H         -6.38688       -0.05325       -1.40771
H         -5.24000       -1.32429       -1.88907
H         -6.67561       -1.74598       -0.93205
28
PhSiH2Cyclopentyl product
Si         4.43426       -0.67994       -0.92250
C          3.52520        0.44315        0.28927
H          3.64897       -1.93424       -1.15312
C          3.50448        2.26684        1.83835
H          2.53506        2.69329        1.53027
H          4.04677        3.05696        2.38018
C          3.28420        1.00381        2.68184
H          4.10492        0.88262        3.40606
H          2.35589        1.05748        3.27005
C          3.27816       -0.17822        1.68063
H          4.07512       -0.89533        1.94063
H          2.33613       -0.74619        1.70253
C          4.24127        1.76401        0.59913
H          4.22427        2.47188       -0.24364
H          5.30289        1.57629        0.84584
H          2.55019        0.69090       -0.16998
H          5.76276       -1.03857       -0.32712
C          4.70091        0.18049       -2.57254
C          5.77049        1.07196       -2.75303
C          3.80613       -0.00067       -3.63810
C          5.93859        1.76099       -3.95268
H          6.49003        1.22983       -1.94364
C          3.96964        0.68596       -4.84039
H          2.96683       -0.69470       -3.53083
C          5.03663        1.56897       -4.99880
H          6.77920        2.44885       -4.07395
H          3.26277        0.52897       -5.65906
H          5.16803        2.10653       -5.94120

Formation of the second C-C bond = Alkane Product
99
V - Insertion of the silane (PhSiH3) forming the Ni-C-H-Si sequence.
Si        -0.26512       -0.24617        2.55760
C          0.43763       -3.29161        1.62810
H          0.96891       -1.11882        2.02237
Ni         0.48096       -1.59914        0.67142
H         -1.60805       -0.27088        1.91727
H          0.64242       -4.00939        0.81829
C         -0.67814       -3.55360       -1.18858
H         -1.00753       -4.01981       -0.26072
C         -0.93443       -4.19212       -2.41549
H         -1.47427       -5.13966       -2.41757
C         -0.47968       -3.61602       -3.57595
H         -0.63551       -4.09535       -4.54558
C          0.18323       -2.36878       -3.51059
C          0.64282       -1.68144       -4.66229
H          0.51405       -2.15340       -5.63913
C          1.22297       -0.43816       -4.55724
H          1.56814        0.08485       -5.45112
C          1.34478        0.17822       -3.29435
H          1.76110        1.18611       -3.21803
C          0.92800       -0.47415       -2.15265
C          0.36315       -1.77024       -2.23092
C          3.91040       -2.24010        0.54127
H          3.53830       -3.26848        0.58223
C          5.26536       -1.96300        0.83475
H          5.93928       -2.78154        1.09264
C          5.70491       -0.65980        0.79805
H          6.74353       -0.41000        1.02981
C          4.79646        0.37031        0.45187
C          5.13238        1.74763        0.38050
H          6.15664        2.05431        0.60620
C          4.18384        2.68389        0.03533
H          4.45228        3.74140       -0.00725
C          2.85680        2.29633       -0.26371
H          2.10302        3.04451       -0.51586
C          2.50927        0.96557       -0.20989
C          3.46182       -0.01977        0.15995
N         -0.03338       -2.40371       -1.07730
N          3.03993       -1.30907        0.22072
O          0.03108        1.67344       -0.74729
P          0.87626        0.27931       -0.50382
C          0.72001       -4.01326        3.97139
H          0.46696       -3.16285        4.62588
H          1.29494       -4.72512        4.58163
C         -0.56322       -4.60450        3.39514
H         -0.36467       -5.60094        2.96443
H         -1.36504       -4.72189        4.13966
C         -0.91440       -3.61779        2.28181
H         -1.66782       -4.00738        1.57855
H         -1.37540       -2.72502        2.73987
C          1.49675       -3.52066        2.73984
H          2.10816       -2.63475        2.97424
H          2.21094       -4.29256        2.40989
H         -0.31295       -0.89363        3.89998
C         -1.34606        1.69699       -0.80248
C         -1.94843        2.95385       -0.75958
C         -2.10075        0.53857       -0.88397
C         -3.33797        3.05409       -0.78073
H         -1.30410        3.82956       -0.69765
C         -3.50115        0.60911       -0.90895
H         -1.60884       -0.43359       -0.91412
C         -4.09295        1.86850       -0.85451
H         -5.17948        1.94501       -0.87101
C         -4.29615       -0.69470       -0.99869
C         -5.80428       -0.44849       -1.01056
H         -6.11275        0.15815       -1.87521
H         -6.33849       -1.40825       -1.07207
H         -6.14157        0.05926       -0.09445
C         -3.90803       -1.42749       -2.29214
H         -4.12895       -0.81062       -3.17619
H         -2.83563       -1.67499       -2.31669
H         -4.47135       -2.36955       -2.38212
C         -3.95389       -1.57764        0.21092
H         -2.88023       -1.81745        0.25431
H         -4.22237       -1.07667        1.15354
H         -4.50848       -2.52791        0.16142
C         -4.05686        4.40244       -0.71611
C         -4.95544        4.43168        0.52906
H         -5.48704        5.39367        0.59375
H         -5.71191        3.63383        0.50816
H         -4.36089        4.30844        1.44761
C         -3.07567        5.57187       -0.63235
H         -2.44758        5.51558        0.27050
H         -2.41561        5.61765       -1.51192
H         -3.63095        6.52029       -0.58679
C         -4.91452        4.57576       -1.97818
H         -4.29150        4.54905       -2.88515
H         -5.67549        3.78676       -2.06884
H         -5.43936        5.54327       -1.95242
C          0.47621        1.46258        2.62956
C          1.80962        1.63190        3.03826
C         -0.27429        2.59635        2.28769
C          2.37867        2.90014        3.09957
H          2.41755        0.76275        3.31018
C          0.29686        3.86668        2.34266
H         -1.31297        2.49090        1.96325
C          1.62214        4.01892        2.74758
H          3.41628        3.01802        3.41961
H         -0.29884        4.74230        2.07305
H          2.06716        5.01573        2.79601
99
TSA2 - TS to form the second C-H bond = Alkane generation
Si        -4.84544       -1.86883        5.29195
C         -4.13309       -4.98306        4.68035
H         -4.05036       -3.34524        5.01153
Ni        -4.12486       -3.33140        3.55314
H         -6.17921       -1.52479        4.72590
H         -3.75153       -5.62770        3.87458
C         -4.91585       -5.50552        1.68291
H         -5.16018       -6.01033        2.61818
C         -5.10329       -6.18194        0.46244
H         -5.50022       -7.19775        0.47304
C         -4.77165       -5.54815       -0.70975
H         -4.88978       -6.04502       -1.67586
C         -4.28202       -4.22220       -0.65927
C         -3.94928       -3.47786       -1.81898
H         -4.04789       -3.95758       -2.79556
C         -3.52412       -2.17260       -1.72091
H         -3.27680       -1.60614       -2.62074
C         -3.42605       -1.55456       -0.45675
H         -3.12010       -0.50763       -0.38529
C         -3.72691       -2.25829        0.69049
C         -4.14648       -3.60777        0.61785
C         -0.78395       -4.03775        3.60799
H         -1.18287       -5.04796        3.74420
C          0.58210       -3.77632        3.85696
H          1.23702       -4.58772        4.17840
C          1.05703       -2.49528        3.69345
H          2.10642       -2.25620        3.88430
C          0.17153       -1.47400        3.27257
C          0.54602       -0.11854        3.08176
H          1.58360        0.17362        3.26069
C         -0.38329        0.81620        2.68699
H         -0.08647        1.85883        2.55716
C         -1.72801        0.44708        2.44935
H         -2.46350        1.19674        2.15182
C         -2.11250       -0.86392        2.61413
C         -1.18003       -1.84621        3.04031
N         -4.44341       -4.27555        1.77923
N         -1.63408       -3.11392        3.21781
O         -4.61981       -0.14671        2.16076
P         -3.76014       -1.53538        2.35468
C         -4.16552       -5.65524        7.05080
H         -4.54741       -4.78530        7.61036
H         -3.66599       -6.31162        7.77805
C         -5.31869       -6.32788        6.31317
H         -5.01194       -7.32676        5.95829
H         -6.21759       -6.46142        6.93307
C         -5.54460       -5.39565        5.12342
H         -6.14631       -5.85024        4.32143
H         -6.12138       -4.51760        5.46377
C         -3.22726       -5.19167        5.92915
H         -2.64375       -4.30179        6.21742
H         -2.48489       -5.97626        5.71106
H         -5.06518       -2.47554        6.64541
C         -5.99966       -0.16059        2.08093
C         -6.64512        1.06904        2.19565
C         -6.71063       -1.33713        1.91358
C         -8.03796        1.12157        2.15399
H         -6.03542        1.96292        2.32022
C         -8.11103       -1.31561        1.87921
H         -6.18743       -2.29030        1.83765
C         -8.74842       -0.08278        1.99688
H         -9.83672       -0.04393        1.96959
C         -8.85272       -2.64526        1.73644
C        -10.36767       -2.45465        1.67926
H        -10.66864       -1.83544        0.82075
H        -10.86365       -3.43109        1.57464
H        -10.75456       -1.98503        2.59605
C         -8.39658       -3.34537        0.44724
H         -8.60771       -2.72337       -0.43573
H         -7.31653       -3.55996        0.45529
H         -8.92534       -4.30365        0.32536
C         -8.51219       -3.53010        2.94610
H         -7.43079       -3.72560        3.01730
H         -8.82649       -3.05030        3.88559
H         -9.02686       -4.50092        2.86971
C         -8.80657        2.43796        2.27889
C         -9.75165        2.35686        3.48675
H        -10.31170        3.29851        3.59531
H        -10.48601        1.54473        3.38237
H         -9.18905        2.18514        4.41731
C         -7.87255        3.63188        2.47593
H         -7.27328        3.53550        3.39460
H         -7.18662        3.76182        1.62488
H         -8.46397        4.55502        2.56514
C         -9.62273        2.66291        0.99738
H         -8.96543        2.72052        0.11637
H        -10.34694        1.85315        0.82503
H        -10.18677        3.60608        1.06540
C         -3.71205       -0.39383        5.44661
C         -2.38813       -0.55952        5.88602
C         -4.16229        0.89658        5.13488
C         -1.53764        0.53478        6.00975
H         -2.01283       -1.55738        6.13531
C         -3.31048        1.99365        5.25744
H         -5.18864        1.04995        4.78995
C         -1.99900        1.81333        5.69347
H         -0.51101        0.39265        6.35478
H         -3.67500        2.99549        5.01773
H         -1.33288        2.67371        5.79308
99
VI - Direct product post the alkane generation where the alkane group is still interaction with Ni and the catalyst already has the (NPN)Ni-Silyl form.
Si        -0.06134       -0.01138        2.42170
C          0.52981       -3.44724        1.96261
H         -0.07639       -2.48496        1.95810
Ni         0.41534       -1.39945        0.66064
H         -1.46076        0.50367        2.28708
H          1.11904       -3.57441        1.04265
C         -0.32946       -3.60474       -1.28049
H         -0.45847       -4.19001       -0.36761
C         -0.58568       -4.20283       -2.53076
H         -0.91073       -5.24392       -2.56786
C         -0.41643       -3.45899       -3.67431
H         -0.59963       -3.89062       -4.66192
C         -0.01192       -2.10661       -3.56507
C          0.15344       -1.25140       -4.68432
H         -0.01341       -1.65741       -5.68511
C          0.50479        0.06949       -4.51531
H          0.62235        0.72166       -5.38356
C          0.69793        0.59342       -3.21885
H          0.94671        1.65069       -3.09181
C          0.55960       -0.21853       -2.11190
C          0.21243       -1.58363       -2.26062
C          3.75414       -2.16261        0.78478
H          3.37854       -3.17884        0.94762
C          5.12608       -1.88587        0.97597
H          5.80329       -2.68768        1.27653
C          5.57599       -0.59938        0.78564
H          6.62878       -0.34320        0.93393
C          4.65963        0.40721        0.39598
C          5.01827        1.76577        0.19776
H          6.06071        2.06265        0.34018
C          4.06869        2.69863       -0.15188
H          4.35089        3.74587       -0.28022
C          2.72080        2.31771       -0.34218
H          1.96714        3.06535       -0.59860
C          2.34964        1.00111       -0.17619
C          3.30217        0.01999        0.21457
N          0.06752       -2.35232       -1.13515
N          2.87358       -1.25440        0.42202
O         -0.18293        1.75267       -0.39502
P          0.68384        0.36195       -0.39078
C          0.45365       -3.88349        4.31855
H         -0.23776       -3.06502        4.58774
H          0.97182       -4.18915        5.23970
C         -0.30838       -5.02613        3.64691
H          0.30938       -5.93936        3.66562
H         -1.25489       -5.27068        4.15074
C         -0.51697       -4.56808        2.19002
H         -0.38725       -5.40410        1.48406
H         -1.53750       -4.18083        2.03722
C          1.40075       -3.41097        3.22123
H          1.84256       -2.41983        3.40532
H          2.23311       -4.12727        3.10986
H         -0.00717       -0.88670        3.64160
C         -1.55325        1.75868       -0.60698
C         -2.16120        3.00820       -0.71312
C         -2.28210        0.58517       -0.70421
C         -3.53868        3.08561       -0.92362
H         -1.53684        3.89717       -0.62675
C         -3.66751        0.63343       -0.91286
H         -1.78368       -0.37954       -0.58757
C         -4.26927        1.88615       -1.02016
H         -5.34561        1.94543       -1.18322
C         -4.43085       -0.68844       -1.01585
C         -5.93349       -0.47150       -1.19745
H         -6.15823        0.08137       -2.12274
H         -6.44723       -1.44302       -1.25951
H         -6.36949        0.08066       -0.35054
C         -3.89537       -1.47641       -2.22271
H         -4.03179       -0.90910       -3.15669
H         -2.82089       -1.69790       -2.11947
H         -4.42856       -2.43564       -2.32262
C         -4.20311       -1.50399        0.26741
H         -3.13620       -1.73393        0.42322
H         -4.55878       -0.95523        1.15329
H         -4.74881       -2.45979        0.21452
C         -4.26966        4.42427       -1.05358
C         -5.33986        4.52118        0.04498
H         -5.87907        5.47928       -0.03143
H         -6.08348        3.71381       -0.03333
H         -4.88405        4.46411        1.04648
C         -3.31925        5.61406       -0.91040
H         -2.82031        5.62430        0.07165
H         -2.54570        5.61750       -1.69470
H         -3.88462        6.55409       -1.00232
C         -4.93749        4.49792       -2.43592
H         -4.18841        4.42514       -3.24055
H         -5.66975        3.68944       -2.58268
H         -5.47039        5.45553       -2.55113
C          1.07693        1.45299        2.72876
C          2.40921        1.25011        3.12773
C          0.63384        2.77024        2.53304
C          3.27192        2.32652        3.32272
H          2.78144        0.23262        3.29199
C          1.49490        3.85078        2.72753
H         -0.39928        2.95642        2.22477
C          2.81515        3.63060        3.12040
H          4.30377        2.15015        3.63851
H          1.13084        4.87159        2.58057
H          3.48863        4.47744        3.27822
15
Cyclopentane
C          1.12478       -0.10463        0.18025
C          2.60155       -0.09204       -0.21555
C          3.04914        1.30901        0.18997
C          1.88769        2.19635       -0.26837
C          0.62042        1.32193       -0.12143
H          0.54452       -0.88358       -0.33706
H          1.04200       -0.31340        1.25979
H          2.70361       -0.21225       -1.30860
H          3.18592       -0.89717        0.25597
H          3.15420        1.35618        1.28797
H          4.01760        1.60675       -0.24049
H          1.82472        3.13835        0.29689
H          2.03369        2.47469       -1.32465
H         -0.03914        1.68794        0.67993
H          0.02235        1.34518       -1.04529

Structures for the (NPN)Ni-Silyl cycle 
84
NPNNi-SiPh  - (NPN)Ni-Silyl catalyst alone
Ni         0.74493        1.24542        0.70891
Si         3.00041        1.64300        0.77306
H          3.26812        2.58142       -0.36655
C          1.62713       -1.35028        1.55599
H          1.75779       -0.87784        2.53201
C          2.08770       -2.65891        1.33352
H          2.55131       -3.20583        2.15427
C          2.00214       -3.18883        0.06880
H          2.40271       -4.18067       -0.15288
C          1.37112       -2.44540       -0.95744
C          1.19307       -2.93115       -2.27602
H          1.59079       -3.91593       -2.53183
C          0.51010       -2.18752       -3.21291
H          0.36821       -2.57669       -4.22295
C         -0.05514       -0.94391       -2.86098
H         -0.67535       -0.41104       -3.58560
C          0.12985       -0.41830       -1.59682
C          0.87137       -1.15646       -0.63530
C          0.94939        4.02958        1.37625
H          1.24392        3.66026        2.36095
C          1.03018        5.40063        1.07835
H          1.35681        6.09521        1.85294
C          0.73713        5.82406       -0.19635
H          0.83429        6.87594       -0.47601
C          0.28472        4.88675       -1.15531
C         -0.08898        5.24921       -2.47388
H          0.01783        6.29170       -2.78242
C         -0.60195        4.31154       -3.34095
H         -0.89841        4.60267       -4.35047
C         -0.79180        2.97985       -2.91613
H         -1.28332        2.26562       -3.58006
C         -0.40264        2.57893       -1.65252
C          0.16832        3.52670       -0.75937
N          1.06276       -0.61423        0.61109
N          0.56568        3.11940        0.49249
O         -2.29078        0.76959       -1.57172
P         -0.79327        0.98527       -0.88395
C         -3.04021       -0.35625       -1.29139
C         -4.11133       -0.61935       -2.14354
C         -2.74146       -1.19247       -0.22656
C         -4.90127       -1.74791       -1.93129
H         -4.30373        0.07572       -2.95961
C         -3.51141       -2.34245        0.00182
H         -1.91178       -0.94817        0.44149
C         -4.57777       -2.59667       -0.85786
H         -5.18792       -3.48436       -0.69651
C         -3.14024       -3.26007        1.16832
C         -6.09565       -2.08553       -2.82582
C         -4.07220       -4.46690        1.27091
H         -4.03719       -5.09051        0.36483
H         -3.77104       -5.09875        2.11976
H         -5.11585       -4.16252        1.44037
C         -3.22117       -2.46805        2.48140
H         -2.53272       -1.60896        2.48662
H         -4.23841       -2.08238        2.64624
H         -2.95797       -3.11290        3.33445
C         -1.70483       -3.76692        0.96394
H         -1.61308       -4.32175        0.01751
H         -0.98134       -2.93835        0.93744
H         -1.41348       -4.43898        1.78643
C         -7.36959       -2.11346       -1.96819
H         -8.24436       -2.35294       -2.59255
H         -7.31117       -2.86999       -1.17206
H         -7.54608       -1.13675       -1.49256
C         -5.87267       -3.46387       -3.46534
H         -6.72302       -3.72455       -4.11438
H         -4.95956       -3.47037       -4.08035
H         -5.77613       -4.25723       -2.70979
C         -6.28516       -1.05902       -3.94247
H         -6.47570       -0.05068       -3.54442
H         -5.40898       -1.01085       -4.60730
H         -7.15160       -1.33813       -4.56013
H          3.36490        2.34655        2.05093
C          4.10027        0.13312        0.59313
C          4.77130       -0.41954        1.69636
C          4.22376       -0.50908       -0.64967
C          5.53815       -1.57627        1.56350
H          4.70576        0.06744        2.67421
C          4.98913       -1.66562       -0.78574
H          3.72136       -0.09584       -1.53022
C          5.64559       -2.20276        0.32222
H          6.06416       -1.98468        2.42987
H          5.08293       -2.14537       -1.76326
H          6.25334       -3.10444        0.21495

Formation of the Calkene-Si bond
97
VII - Entrance of the cyclopentene
Ni        -0.15714       -0.24547        1.33509
C         -0.50709       -1.73632        2.70561
Si         0.47822        1.10405        3.07230
C         -1.66840       -1.00126        2.43219
C          0.15973       -2.31979       -0.84404
H          0.90761       -2.69132       -0.13959
C         -0.14454       -3.05542       -2.00663
H          0.38774       -3.98629       -2.20656
C         -1.14032       -2.60305       -2.84137
H         -1.43497       -3.17323       -3.72601
C         -1.77255       -1.36803       -2.56226
C         -2.77681       -0.78476       -3.37823
H         -3.12881       -1.33278       -4.25528
C         -3.29188        0.45517       -3.07482
H         -4.06936        0.89144       -3.70528
C         -2.79578        1.19454       -1.97521
H         -3.16505        2.20273       -1.77382
C         -1.82899        0.64698       -1.16073
C         -1.34793       -0.66476       -1.40277
C          2.73833       -0.48971        0.94910
H          2.61317       -1.28061        1.69278
C          4.00131       -0.23878        0.37737
H          4.84743       -0.86817        0.65484
C          4.14013        0.82147       -0.48387
H          5.10989        1.06564       -0.92477
C          3.01148        1.61700       -0.80267
C          3.07360        2.73136       -1.67564
H          4.03664        3.00197       -2.11493
C          1.94097        3.45644       -1.97135
H          1.99892        4.31378       -2.64495
C          0.69708        3.08542       -1.41890
H         -0.20194        3.65483       -1.66980
C          0.59661        2.00722       -0.56286
C          1.76037        1.26342       -0.22218
N         -0.44620       -1.19370       -0.52406
N          1.66336        0.21835        0.65828
O         -1.86098        2.82077        0.36412
P         -0.96318        1.44836        0.20899
C         -1.97948       -3.18367        1.41527
C         -0.66143       -3.16079        2.21824
C         -2.68995       -1.84794        1.71132
H         -2.60337       -4.04183        1.70222
H          0.20006       -3.54761        1.65051
H         -0.73215       -3.80991        3.10820
H          0.13070       -1.54772        3.57298
H         -2.01191       -0.17389        3.05701
H         -3.10252       -1.36962        0.80870
H         -3.54657       -1.99222        2.39172
H         -1.79324       -3.29851        0.33974
H          0.63432        2.51427        2.60600
H         -0.54239        1.00257        4.15813
C         -1.70183        3.53875        1.54823
C         -2.39031        3.12065        2.68326
C         -0.82691        4.60957        1.56927
C         -2.18544        3.78530        3.89278
H         -3.07293        2.27516        2.59757
C         -0.58904        5.28599        2.77421
H         -0.30708        4.88535        0.65142
C         -1.27707        4.85691        3.90985
H         -1.10404        5.37139        4.85415
C          2.16071        0.64189        3.77571
C          2.35822       -0.40962        4.68506
C          3.28479        1.38370        3.37402
C          3.63155       -0.72511        5.15631
H          1.50492       -0.98664        5.05369
C          4.55938        1.07643        3.84576
H          3.16056        2.22227        2.68091
C          4.73569        0.01474        4.73272
H          3.76249       -1.54476        5.86682
H          5.41845        1.67145        3.52617
H          5.73319       -0.22818        5.10652
C         -2.91721        3.39177        5.17674
C          0.44231        6.41437        2.80252
C         -3.84600        4.54573        5.58374
H         -4.38858        4.29291        6.50805
H         -3.28349        5.47312        5.76726
H         -4.58722        4.75205        4.79674
C         -1.89756        3.13175        6.29486
H         -1.20681        2.32007        6.01995
H         -1.29563        4.02353        6.52170
H         -2.41685        2.84043        7.22076
C         -3.75913        2.12896        4.98996
H         -4.54818        2.26571        4.23494
H         -3.13956        1.26741        4.69448
H         -4.25434        1.86892        5.93709
C          0.55375        7.05857        4.18433
H          0.87591        6.33576        4.94916
H          1.30152        7.86496        4.15834
H         -0.40027        7.50227        4.50689
C          1.81333        5.82883        2.42708
H          2.11168        5.04367        3.13935
H          1.80753        5.38594        1.41915
H          2.58316        6.61618        2.44304
C          0.04598        7.49658        1.78886
H         -0.00489        7.10239        0.76288
H         -0.93805        7.92416        2.03364
H          0.78401        8.31358        1.79455
97
TS_VII_VIII  -  TS for the initial C-Si bond formation
C         -2.01641       -9.15309        5.59603
Si         0.66367       -7.78536        7.04746
C         -1.57086       -8.32247        6.65173
Ni        -0.19061       -8.68647        5.06051
C         -3.09416       -7.03578        5.26003
C         -3.16650       -8.51306        4.85861
C         -2.34582       -7.00867        6.60012
H         -4.08567       -6.56791        5.33054
H         -3.15311       -8.67304        3.76920
H         -4.10018       -8.97546        5.22616
H         -1.97108      -10.24661        5.68072
H         -1.38628       -8.76833        7.63868
H         -1.72253       -6.10945        6.71426
H         -3.05061       -7.01290        7.44869
H         -2.53995       -6.45928        4.50597
H          0.02486       -6.84837        8.01663
H          1.83014       -7.00745        6.51343
C          1.39133       -9.28806        7.92336
C          2.73854       -9.23944        8.31633
C          0.69262      -10.49051        8.12099
C          3.36434      -10.34652        8.88755
H          3.31613       -8.32237        8.16556
C          1.31483      -11.60212        8.68779
H         -0.35624      -10.57890        7.82178
C          2.65423      -11.53231        9.07067
H          4.41255      -10.28401        9.18968
H          0.75128      -12.52663        8.83500
H          3.14309      -12.40202        9.51587
O         -0.25798       -5.02310        3.63193
P          0.01305       -6.64645        3.91101
C         -0.58261       -4.25051        4.73706
C          0.32902       -4.12005        5.78481
C         -1.82770       -3.64649        4.77348
C         -0.01538       -3.36816        6.90912
H          1.30329       -4.60237        5.70040
C         -2.20343       -2.89013        5.89372
H         -2.50045       -3.78731        3.92597
C         -1.28593       -2.77128        6.93900
H         -1.56159       -2.18788        7.81654
C         -3.59288       -2.25188        5.93602
C         -3.82110       -1.45355        7.21983
H         -3.09963       -0.62890        7.32266
H         -4.82816       -1.01099        7.20674
H         -3.75183       -2.08774        8.11672
C         -3.75086       -1.30441        4.73848
H         -2.99504       -0.50507        4.76750
H         -3.64592       -1.83249        3.77913
H         -4.74635       -0.83422        4.75246
C         -4.65169       -3.36218        5.85891
H         -4.56659       -3.94410        4.92874
H         -4.55295       -4.05880        6.70616
H         -5.66372       -2.92943        5.89000
C          0.93761       -3.17186        8.08927
C          0.28445       -3.73077        9.36177
H          0.95406       -3.59719       10.22562
H         -0.66291       -3.22247        9.59357
H          0.07384       -4.80610        9.25567
C          2.27219       -3.88604        7.87395
H          2.14253       -4.97291        7.76053
H          2.79976       -3.50638        6.98545
H          2.92643       -3.71892        8.74242
C          1.21467       -1.67180        8.26692
H          1.67689       -1.24665        7.36304
H          0.29482       -1.10521        8.47251
H          1.90192       -1.50902        9.11174
C         -0.67676      -10.81799        3.21187
H         -0.49397      -11.40444        4.11627
C         -1.02144      -11.46224        2.01076
H         -1.08115      -12.55088        1.98294
C         -1.30712      -10.69340        0.90753
H         -1.61061      -11.15413       -0.03583
C         -1.20847       -9.28522        0.99189
C         -1.50228       -8.43029       -0.10016
H         -1.82398       -8.87445       -1.04477
C         -1.38767       -7.06713        0.03455
H         -1.62590       -6.41077       -0.80496
C         -0.94007       -6.50449        1.24986
H         -0.82645       -5.42229        1.34392
C         -0.63279       -7.30514        2.33145
C         -0.80144       -8.71309        2.23344
C          2.35762      -10.02795        5.07209
H          1.76518      -10.74029        5.65033
C          3.71073      -10.29823        4.79513
H          4.14384      -11.24194        5.12796
C          4.45889       -9.34309        4.15186
H          5.52134       -9.50118        3.95007
C          3.84816       -8.13151        3.74743
C          4.55751       -7.09486        3.09213
H          5.62229       -7.23188        2.89023
C          3.91498       -5.93619        2.72085
H          4.46885       -5.13579        2.22604
C          2.53307       -5.78154        2.95858
H          2.02145       -4.86667        2.64914
C          1.80569       -6.77694        3.58037
C          2.45984       -7.95903        4.01705
N         -0.57740       -9.50591        3.32735
N          1.75415       -8.91112        4.70432
97
VIII - Silylalkyl already formed with an interaction between Ni and the C-Si bond.
Ni         0.59365       -0.58047        0.85912
C         -0.27242       -1.73416        2.02782
Si         1.54714        0.63911        3.02703
C          0.12739       -0.74165        3.06630
C          0.76741       -2.78850       -0.92440
H          1.56293       -3.08183       -0.23403
C          0.43674       -3.61044       -2.01634
H          0.99612       -4.53136       -2.18512
C         -0.60831       -3.23907       -2.82768
H         -0.91342       -3.86263       -3.67171
C         -1.30442       -2.03500       -2.56926
C         -2.39854       -1.60437       -3.35989
H         -2.71914       -2.22602       -4.19888
C         -3.04295       -0.42541       -3.06976
H         -3.89211       -0.10022       -3.67430
C         -2.60342        0.38282       -1.99977
H         -3.11249        1.32397       -1.78170
C         -1.53203        0.00748       -1.21248
C         -0.87953       -1.23233       -1.46893
C          3.17771        0.00947       -0.30003
H          3.40710       -0.92912        0.21072
C          4.18424        0.67870       -1.02197
H          5.17891        0.23610       -1.08208
C          3.89237        1.88904       -1.60211
H          4.65454        2.45104       -2.14795
C          2.58216        2.41459       -1.49809
C          2.19656        3.64943       -2.07651
H          2.94481        4.23641       -2.61397
C          0.90027        4.09669       -1.96313
H          0.60889        5.05152       -2.40552
C         -0.06730        3.31810       -1.29222
H         -1.09990        3.66840       -1.21943
C          0.27197        2.10813       -0.72045
C          1.61291        1.65082       -0.78641
N          0.14409       -1.65392       -0.66180
N          1.94817        0.47501       -0.17209
O         -2.23661        2.07991        0.26872
P         -0.92180        1.04456        0.17060
C         -2.31946       -0.66777        2.73252
C         -1.76660       -1.94208        2.09482
C         -1.17738       -0.08236        3.57896
H         -3.21932       -0.85655        3.33563
H         -2.21505       -2.16685        1.11325
H         -1.97244       -2.81884        2.73439
H          0.32469       -2.66003        1.97257
H          0.68338       -1.26359        3.87139
H         -1.16662        1.01723        3.51514
H         -1.29719       -0.32924        4.64508
H         -2.62230        0.05034        1.95924
H          1.44135        1.85449        2.16777
H          1.35771        1.12219        4.42834
C         -2.47989        2.69681        1.48269
C         -3.74122        2.54104        2.04499
C         -1.47934        3.42660        2.11835
C         -4.01792        3.10546        3.29297
H         -4.48031        1.95718        1.49805
C         -1.73256        4.01180        3.36433
H         -0.51110        3.53891        1.63044
C         -2.99952        3.82852        3.92706
H         -3.20657        4.27072        4.90339
C         -0.67633        4.82580        4.11421
C         -1.21707        6.23967        4.37127
H         -2.13444        6.22490        4.97744
H         -0.47028        6.84192        4.91161
H         -1.44901        6.75060        3.42438
C         -0.37222        4.13652        5.45250
H         -1.26834        4.06020        6.08565
H          0.01433        3.11792        5.29239
H          0.38595        4.70491        6.01361
C          0.62589        4.94429        3.32147
H          1.08219        3.96048        3.13438
H          0.47116        5.44283        2.35227
H          1.35303        5.54342        3.88942
C         -5.37171        2.93519        3.98414
C         -5.99165        4.31864        4.22844
H         -6.96764        4.21735        4.72794
H         -5.35407        4.94738        4.86707
H         -6.14786        4.85315        3.27908
C         -6.34478        2.10868        3.14303
H         -6.55187        2.58286        2.17157
H         -5.96552        1.09158        2.95859
H         -7.30378        2.01123        3.67307
C         -5.15846        2.21756        5.32522
H         -6.12030        2.08085        5.84355
H         -4.70888        1.22392        5.17214
H         -4.49667        2.78596        5.99513
C          3.23795       -0.15044        2.82263
C          4.36262        0.66288        2.61501
C          3.41556       -1.54307        2.80833
C          5.62012        0.10580        2.38996
H          4.25712        1.75215        2.61509
C          4.67101       -2.10555        2.57735
H          2.56523       -2.21041        2.97605
C          5.77501       -1.28036        2.36314
H          6.48414        0.75592        2.23303
H          4.79050       -3.19166        2.57237
H          6.75984       -1.71867        2.18525

Formation of the C-H bond = Silane product
112
IX -  Entrance of the second silane forming the Ni-C-H-Si interaction
Si        -1.30949       -0.29662        1.93634
C          0.11202       -3.00600        1.24731
H          0.29807       -0.69977        1.64287
Ni         0.02643       -1.29390        0.31505
H         -2.54775       -0.65423        1.18229
H          0.40943       -3.60980        0.37117
C          0.54147       -4.06684        3.44031
H          0.16450       -3.44185        4.26968
H          1.25153       -4.77966        3.88322
C         -0.64359       -4.72776        2.74516
H         -0.30040       -5.57544        2.12754
H         -1.40112       -5.11202        3.44480
C         -1.16229       -3.60609        1.84929
H         -1.89752       -3.94758        1.10470
H         -1.69301       -2.87789        2.48493
C          1.20016       -3.18931        2.34264
H          2.03750       -3.76038        1.90409
H         -1.36764       -0.93777        3.27933
Si         2.07189       -1.71973        3.17532
H          2.73431       -0.80650        2.19278
H          1.07654       -0.91959        3.95730
C         -1.18259       -3.22423       -1.60337
H         -1.41811       -3.75028       -0.67839
C         -1.50760       -3.81137       -2.84084
H         -2.00653       -4.78110       -2.85515
C         -1.17403       -3.15267       -3.99841
H         -1.39514       -3.58222       -4.97864
C         -0.54683       -1.88787       -3.91462
C         -0.20741       -1.12253       -5.05882
H         -0.41318       -1.53994       -6.04725
C          0.35345        0.12709       -4.93034
H          0.60329        0.71178       -5.81771
C          0.58434        0.66789       -3.64803
H          0.99055        1.67775       -3.54763
C          0.28168       -0.05908       -2.51624
C         -0.27909       -1.35631       -2.62073
C          3.04304       -2.43105       -0.36191
H          2.51389       -3.38806       -0.40783
C          4.44661       -2.40280       -0.20627
H          4.99989       -3.34112       -0.14274
C          5.08594       -1.18679       -0.12091
H          6.16789       -1.12967        0.02328
C          4.32964        0.00524       -0.22867
C          4.87514        1.31378       -0.16022
H          5.95041        1.43159       -0.00667
C          4.06281        2.41902       -0.28089
H          4.49441        3.42012       -0.21909
C          2.67084        2.27824       -0.49584
H          2.03060        3.15671       -0.59963
C          2.11926        1.01902       -0.56613
C          2.92865       -0.13508       -0.40805
N         -0.58149       -2.05461       -1.47857
N          2.30818       -1.34439       -0.44069
O         -0.25597        2.09933       -0.94941
P          0.39029        0.59520       -0.82667
C          3.37989       -2.39328        4.33418
C          3.11343       -2.61098        5.69450
C          4.64441       -2.75027        3.83940
C          4.07652       -3.17116        6.53230
H          2.14016       -2.33531        6.11129
C          5.60966       -3.31117        4.67294
H          4.88277       -2.58077        2.78425
C          5.32498       -3.52325        6.02173
H          3.85316       -3.33119        7.58978
H          6.59005       -3.58104        4.27269
H          6.08096       -3.96066        6.67817
C         -1.57527        2.31344       -1.29294
C         -1.95948        3.63557       -1.47003
C         -2.47513        1.26915       -1.46524
C         -3.27550        3.93615       -1.82957
H         -1.21336        4.41487       -1.30979
C         -3.79612        1.53926       -1.84049
H         -2.15738        0.23648       -1.30952
C         -4.17363        2.87434       -2.01045
H         -5.19665        3.09780       -2.30211
C         -1.08840        1.55232        2.05915
C         -2.18142        2.41484        1.89487
C          0.17392        2.10611        2.32941
C         -2.01865        3.79454        2.00110
H         -3.17116        2.01067        1.66430
C          0.33897        3.48486        2.42742
H          1.04473        1.45539        2.45957
C         -0.75904        4.33027        2.26234
H         -2.87739        4.45482        1.86634
H          1.32650        3.90230        2.63831
H         -0.63224        5.41279        2.34152
C         -4.74742        0.36702       -2.09261
C         -3.68422        5.39934       -2.01673
C         -4.21092       -0.44742       -3.28046
H         -4.14905        0.17240       -4.18781
H         -3.20403       -0.84331       -3.07730
H         -4.87371       -1.30140       -3.49178
C         -6.16458        0.83624       -2.42113
H         -6.59847        1.42744       -1.60062
H         -6.19400        1.44450       -3.33738
H         -6.81637       -0.03507       -2.58339
C         -4.80830       -0.53220       -0.85068
H         -3.82730       -0.96923       -0.61037
H         -5.15149        0.03008        0.03121
H         -5.50904       -1.36513       -1.01682
C         -5.13986        5.54015       -2.46311
H         -5.32313        5.04204       -3.42727
H         -5.84004        5.12711       -1.72124
H         -5.38613        6.60473       -2.58980
C         -3.51097        6.14191       -0.68394
H         -4.16228        5.71033        0.09172
H         -2.47336        6.09496       -0.32068
H         -3.77905        7.20360       -0.79892
C         -2.78631        6.04209       -3.08387
H         -1.72514        6.02374       -2.79470
H         -2.88335        5.51854       -4.04720
H         -3.07036        7.09468       -3.23765
112
TSB2 -  TS of the formation of the C-H bond for the Ni-Si catalyst= Formation of the PhSiH2Cyclopentyl product
Si        -5.11131       -1.92702        5.14305
C         -4.09434       -4.96504        4.67654
H         -4.07473       -3.35371        5.00585
Ni        -4.11372       -3.30653        3.55239
H         -6.42715       -1.83307        4.44696
H         -3.77252       -5.55191        3.80289
C         -3.94266       -6.02237        6.89982
H         -4.30733       -5.31820        7.66891
H         -3.36235       -6.79364        7.42633
C         -5.13927       -6.57315        6.13162
H         -4.84680       -7.47519        5.56729
H         -5.98435       -6.84810        6.78019
C         -5.46540       -5.43491        5.16811
H         -6.15023       -5.72232        4.35540
H         -5.97650       -4.63184        5.72655
C         -3.09826       -5.28092        5.83462
H         -2.34159       -5.98312        5.44291
H         -5.37368       -2.53135        6.48822
Si        -2.07072       -3.91005        6.65883
H         -1.31335       -3.10001        5.65585
H         -2.99852       -2.99562        7.39670
C         -5.03567       -5.42359        1.63432
H         -5.31153       -5.92223        2.56573
C         -5.25474       -6.07524        0.40516
H         -5.71044       -7.06619        0.39976
C         -4.87888       -5.44716       -0.75734
H         -5.02189       -5.92459       -1.72993
C         -4.30792       -4.15463       -0.68973
C         -3.92065       -3.41845       -1.83812
H         -4.04468       -3.87717       -2.82188
C         -3.41235       -2.14530       -1.71944
H         -3.12460       -1.58369       -2.61028
C         -3.28075       -1.55052       -0.44616
H         -2.91141       -0.52539       -0.35938
C         -3.63176       -2.24804        0.68976
C         -4.14276       -3.56544        0.59535
C         -0.92729       -4.45283        3.14127
H         -1.42043       -5.42972        3.09497
C          0.45482       -4.36931        3.42226
H          1.02954       -5.28359        3.57898
C          1.04627       -3.12884        3.50505
H          2.10905       -3.02776        3.73953
C          0.26605       -1.96961        3.27632
C          0.76083       -0.63977        3.32558
H          1.81388       -0.47512        3.56611
C         -0.07226        0.42761        3.07572
H          0.31898        1.44587        3.12384
C         -1.43646        0.22782        2.75551
H         -2.09441        1.07921        2.57131
C         -1.93873       -1.05168        2.70316
C         -1.10778       -2.16832        2.97793
N         -4.49368       -4.22502        1.74337
N         -1.68297       -3.39740        2.93965
O         -4.33070       -0.06706        2.15090
P         -3.63539       -1.53959        2.36267
C         -0.85618       -4.69700        7.84399
C         -1.22015       -5.00587        9.16404
C          0.43130       -5.04959        7.40984
C         -0.32965       -5.65147       10.01971
H         -2.21250       -4.73403        9.53594
C          1.32466       -5.69524        8.26244
H          0.74574       -4.80855        6.38946
C          0.94345       -5.99821        9.56902
H         -0.62842       -5.88160       11.04513
H          2.32448       -5.95990        7.90972
H          1.64299       -6.50189       10.24031
C         -5.68522        0.06488        1.91422
C         -6.19842        1.35503        1.89626
C         -6.50354       -1.03838        1.70984
C         -7.56567        1.55557        1.68255
H         -5.51412        2.18690        2.06827
C         -7.87240       -0.86887        1.48662
H         -6.08749       -2.04551        1.73976
C         -8.38154        0.43280        1.47912
H         -9.44511        0.58119        1.30988
C         -4.32800       -0.24166        5.34260
C         -5.11743        0.90229        5.14421
C         -2.98827       -0.07497        5.72561
C         -4.58086        2.17592        5.31949
H         -6.16273        0.80245        4.83878
C         -2.45242        1.19819        5.90495
H         -2.34722       -0.94654        5.87965
C         -3.24733        2.32549        5.69952
H         -5.21025        3.05554        5.16453
H         -1.40831        1.30995        6.20669
H         -2.82859        3.32446        5.84338
C         -8.73200       -2.11367        1.25588
C         -8.11738        2.98300        1.68521
C         -8.22116       -2.84549        0.00479
H         -8.28328       -2.19878       -0.88351
H         -7.17215       -3.16110        0.11621
H         -8.82426       -3.74736       -0.18506
C        -10.20495       -1.76289        1.05015
H        -10.62777       -1.24947        1.92674
H        -10.35210       -1.11953        0.16974
H        -10.78953       -2.68098        0.88987
C         -8.61389       -3.04537        2.47177
H         -7.57638       -3.37545        2.63814
H         -8.95627       -2.54461        3.39013
H         -9.23130       -3.94514        2.32368
C         -9.63168        3.01699        1.47574
H         -9.92155        2.58683        0.50517
H        -10.16851        2.47489        2.26896
H         -9.98359        4.05903        1.49144
C         -7.79954        3.64128        3.03620
H         -8.24959        3.07567        3.86680
H         -6.71577        3.70439        3.21532
H         -8.20040        4.66620        3.06557
C         -7.45054        3.77989        0.55457
H         -6.35823        3.82851        0.67692
H         -7.66029        3.32333       -0.42471
H         -7.83158        4.81288        0.53831
112
X  -  Direct product post the formation of the PhSiH2Cyclopentyl silane by the Ni-Si catalyst. Adduct between the catalyst and substrate still formed.
Si        -0.91701        0.70037        1.75286
C         -0.72183       -2.79465        1.68016
H         -1.04073       -1.70339        1.58772
Ni        -0.37567       -0.90558        0.20980
H         -2.31580        1.09435        1.38277
H         -0.01709       -3.09522        0.89207
C         -1.36444       -2.85797        3.97731
H         -1.69289       -1.81081        4.08060
H         -1.17840       -3.23404        4.99369
C         -2.41816       -3.67890        3.22092
H         -2.40123       -4.72398        3.56387
H         -3.43672       -3.30637        3.39983
C         -2.02640       -3.61036        1.72637
H         -1.84987       -4.62242        1.32945
H         -2.81596       -3.15759        1.10777
C         -0.12018       -2.92521        3.08331
H          0.27968       -3.95468        3.15005
H         -0.98356        0.01532        3.08840
Si         1.33113       -1.77865        3.52008
H          1.48517       -0.75528        2.43755
H          1.07571       -1.05407        4.80097
C         -0.99419       -3.24933       -1.58532
H         -1.44431       -3.65765       -0.67964
C         -1.03889       -3.99660       -2.77773
H         -1.52440       -4.97323       -2.77737
C         -0.46415       -3.47684       -3.91256
H         -0.47162       -4.03080       -4.85453
C          0.13211       -2.19523       -3.85912
C          0.71649       -1.56259       -4.98592
H          0.73372       -2.09741       -5.93839
C          1.23991       -0.29397       -4.88655
H          1.68184        0.18719       -5.76121
C          1.19348        0.40007       -3.65777
H          1.58714        1.41756       -3.59143
C          0.64790       -0.19687       -2.54189
C          0.11701       -1.50595       -2.61447
C          3.27313       -2.03857        0.27752
H          2.87348       -3.05696        0.22295
C          4.58655       -1.82675        0.75645
H          5.18325       -2.67861        1.08595
C          5.07151       -0.54227        0.82308
H          6.07922       -0.34185        1.19573
C          4.24955        0.53438        0.40656
C          4.63904        1.89874        0.41637
H          5.64080        2.16010        0.76622
C          3.77045        2.88079       -0.00476
H          4.07784        3.92797        0.01659
C          2.46812        2.55697       -0.44924
H          1.77207        3.34360       -0.74475
C          2.06983        1.23953       -0.46952
C          2.94554        0.20578       -0.04937
N         -0.42949       -2.05848       -1.48618
N          2.47878       -1.06567       -0.10485
O         -0.29310        2.04267       -1.32845
P          0.44791        0.63255       -0.93573
C          2.95473       -2.71957        3.64278
C          3.13210       -4.01031        3.12424
C          4.06592       -2.08142        4.21694
C          4.37532       -4.64206        3.17037
H          2.28893       -4.54555        2.67677
C          5.30988       -2.70588        4.26642
H          3.96006       -1.07684        4.63860
C          5.46728       -3.98899        3.74047
H          4.49053       -5.65155        2.76819
H          6.15972       -2.19504        4.72559
H          6.43999       -4.48463        3.78541
C         -1.64996        2.11710       -1.57720
C         -2.20561        3.38732       -1.65470
C         -2.43297        0.97981       -1.71819
C         -3.58281        3.53342       -1.84761
H         -1.54638        4.24967       -1.54665
C         -3.81369        1.09401       -1.89723
H         -1.97881       -0.00935       -1.65642
C         -4.36687        2.37576       -1.96042
H         -5.44029        2.48028       -2.09834
C          0.06860        2.28269        1.99750
C         -0.42184        3.49701        1.49256
C          1.28819        2.29745        2.69355
C          0.28915        4.68397        1.66225
H         -1.37882        3.51788        0.96440
C          1.99852        3.48215        2.86891
H          1.69263        1.37003        3.10565
C          1.50311        4.67801        2.34867
H         -0.11380        5.62095        1.26906
H          2.94395        3.47381        3.41644
H          2.05764        5.60898        2.49001
C         -4.63907       -0.19073       -1.98664
C         -4.17901        4.94145       -1.90481
C         -4.13624       -1.03624       -3.16658
H         -4.23336       -0.48668       -4.11499
H         -3.07785       -1.31658       -3.04948
H         -4.72132       -1.96573       -3.24819
C         -6.12709        0.09364       -2.18693
H         -6.54686        0.67413       -1.35186
H         -6.31400        0.64663       -3.11969
H         -6.68447       -0.85315       -2.24493
C         -4.46197       -0.98109       -0.67983
H         -3.40455       -1.23392       -0.50046
H         -4.81295       -0.39804        0.18516
H         -5.03529       -1.92105       -0.71705
C         -5.69472        4.91804       -2.10500
H         -5.97616        4.42719       -3.04899
H         -6.21085        4.40438       -1.27977
H         -6.07866        5.94814       -2.14298
C         -3.87386        5.66570       -0.58470
H         -4.30279        5.12288        0.27150
H         -2.79153        5.76680       -0.41245
H         -4.30347        6.67929       -0.59661
C         -3.54524        5.70947       -3.07374
H         -2.45431        5.79940       -2.96294
H         -3.74646        5.20546       -4.03129
H         -3.95954        6.72807       -3.13031

Formation of the second C-Si bond = Double-silylated products
112
XI -  Entrance of the second silane forming the Ni-C-Si-H interactions.
Si        -0.65450        0.25367        2.00613
C          0.50578       -2.51180        1.40587
H         -0.96113       -0.84239        0.63372
Ni         0.47438       -0.84725        0.37718
H         -1.24694       -0.65384        3.02761
H          0.54961        0.96177        2.54382
H          1.13408       -3.02927        0.64986
C          0.97719       -4.30059        2.87105
H          1.14679       -4.69062        3.88652
H          1.70029       -4.81804        2.21762
C         -0.45716       -4.53640        2.36383
H         -0.52245       -5.46067        1.77109
H         -1.16039       -4.65472        3.20133
C         -0.80844       -3.28327        1.53103
H         -1.25890       -3.52370        0.55493
H         -1.55427       -2.67567        2.06692
C          1.19879       -2.77313        2.75156
H          2.27837       -2.55284        2.71001
Si         0.71739       -1.97041        4.41518
H          0.95588       -0.49685        4.39708
H         -0.69468       -2.26693        4.80506
C          0.50434       -3.08583       -1.84582
H          0.16094       -3.68830       -1.00033
C          0.75120       -3.70167       -3.09054
H          0.58628       -4.77427       -3.20143
C          1.20256       -2.93037       -4.13356
H          1.41545       -3.37030       -5.11108
C          1.38228       -1.53962       -3.93951
C          1.81457       -0.66361       -4.96651
H          2.04367       -1.08001       -5.95037
C          1.93205        0.68838       -4.73617
H          2.25869        1.35552       -5.53616
C          1.61011        1.22184       -3.47044
H          1.66985        2.30080       -3.30557
C          1.20178        0.39396       -2.44520
C          1.08842       -1.00618       -2.65150
C          3.40296       -1.37675        0.86864
H          3.07838       -2.41734        0.80855
C          4.70209       -1.06520        1.31762
H          5.37633       -1.87493        1.59984
C          5.07658        0.25359        1.42459
H          6.06023        0.53057        1.81202
C          4.18225        1.26312        0.99493
C          4.48506        2.65001        1.00592
H          5.44541        2.97530        1.41255
C          3.59132        3.56995        0.50617
H          3.83483        4.63405        0.52715
C          2.37150        3.14744       -0.07149
H          1.68698        3.87288       -0.51694
C          2.04837        1.80903       -0.07888
C          2.91642        0.84937        0.50387
N          0.67393       -1.79963       -1.62128
N          2.51695       -0.46119        0.52657
O         -0.33774        2.26531       -1.19891
P          0.63286        1.00074       -0.83020
C          1.86941       -2.72569        5.69089
C          1.42434       -3.69072        6.60650
C          3.22317       -2.35481        5.72516
C          2.30210       -4.27086        7.52181
H          0.37261       -3.99247        6.61083
C          4.10441       -2.93163        6.63688
H          3.59792       -1.59188        5.03383
C          3.64340       -3.89280        7.53670
H          1.93661       -5.01865        8.22969
H          5.15385       -2.62711        6.65339
H          4.33137       -4.34419        8.25554
C         -1.57238        2.04629       -1.79112
C         -2.32536        3.17285       -2.10401
C         -2.03137        0.76760       -2.06155
C         -3.57531        3.01745       -2.70095
H         -1.91690        4.15108       -1.85738
C         -3.28200        0.58176       -2.66399
H         -1.43441       -0.10433       -1.78813
C         -4.03119        1.71481       -2.97282
H         -5.00487        1.59305       -3.44598
C         -3.74312       -0.84696       -2.95671
C         -4.44968        4.21430       -3.07944
C         -4.61890        4.23964       -4.60588
H         -5.10051        3.32309       -4.97756
H         -5.24520        5.09355       -4.90788
H         -3.64432        4.33562       -5.10846
C         -3.82930        5.53923       -2.63518
H         -3.68094        5.57517       -1.54500
H         -2.85927        5.72227       -3.12204
H         -4.49470        6.37157       -2.90815
C         -5.82569        4.07556       -2.41268
H         -6.46135        4.93694       -2.66934
H         -6.35304        3.16715       -2.73811
H         -5.73083        4.03596       -1.31738
C         -5.12620       -0.88159       -3.60553
H         -5.89245       -0.43226       -2.95594
H         -5.13790       -0.35177       -4.56988
H         -5.42413       -1.92327       -3.79689
C         -2.73638       -1.50869       -3.91058
H         -2.66031       -0.94722       -4.85407
H         -1.72930       -1.55981       -3.46934
H         -3.05098       -2.53726       -4.14723
C         -3.79758       -1.64244       -1.64361
H         -2.81570       -1.68268       -1.14611
H         -4.51538       -1.19309       -0.94055
H         -4.11676       -2.67853       -1.83646
C         -1.90080        1.56644        1.53781
C         -3.18071        1.23157        1.06807
C         -1.58635        2.92165        1.71595
C         -4.12304        2.21898        0.79685
H         -3.45093        0.18282        0.91334
C         -2.52804        3.91357        1.44676
H         -0.59426        3.20762        2.07807
C         -3.79744        3.56115        0.99289
H         -5.11382        1.94270        0.42959
H         -2.27342        4.96506        1.59988
H         -4.53826        4.33823        0.78979
112
TSB1 -  TS of the formation of the second C-Si bond for the Ni-Si catalyst. = Double-silylated products.
Si        -5.28495       -2.84863        5.63222
C         -4.34413       -4.80748        5.00511
H         -5.63470       -3.45268        3.40524
Ni        -4.25236       -3.22415        3.69481
H         -6.47637       -3.61896        6.08871
H         -4.28979       -2.60571        6.72120
H         -3.37561       -4.94055        4.48163
C         -3.75283       -6.81276        6.08007
H         -3.71305       -7.47414        6.95783
H         -2.76433       -6.87950        5.59210
C         -4.86483       -7.19034        5.08890
H         -4.50910       -7.91003        4.33666
H         -5.70259       -7.67679        5.61067
C         -5.31690       -5.85667        4.45383
H         -5.31335       -5.88199        3.35538
H         -6.34563       -5.60668        4.75655
C         -4.03648       -5.33742        6.43484
H         -3.14616       -4.85861        6.87816
Si        -5.35159       -5.32745        7.85038
H         -5.51599       -3.97723        8.46032
H         -6.66809       -5.82646        7.34904
C         -2.86162       -5.67929        1.95558
H         -2.68292       -6.07117        2.96401
C         -2.55361       -6.47601        0.83156
H         -2.12207       -7.46792        0.97385
C         -2.82450       -5.98284       -0.42246
H         -2.61650       -6.57440       -1.31765
C         -3.38339       -4.68841       -0.55474
C         -3.70496       -4.09795       -1.80281
H         -3.51722       -4.66416       -2.71825
C         -4.24928       -2.83501       -1.86220
H         -4.50526       -2.39330       -2.82717
C         -4.47891       -2.09936       -0.67937
H         -4.91911       -1.10096       -0.73846
C         -4.16517       -2.64103        0.55031
C         -3.62991       -3.95421        0.64099
C         -1.66982       -2.82104        5.06498
H         -1.98613       -3.72407        5.59084
C         -0.46542       -2.18371        5.41954
H          0.15219       -2.61103        6.21035
C         -0.10734       -1.02771        4.76937
H          0.81203       -0.49679        5.02841
C         -0.94867       -0.51329        3.75419
C         -0.67490        0.68995        3.05621
H          0.23281        1.24531        3.30355
C         -1.53973        1.15818        2.09301
H         -1.32478        2.09256        1.57092
C         -2.70680        0.43305        1.77201
H         -3.39352        0.81021        1.01105
C         -2.99429       -0.74648        2.42561
C         -2.13450       -1.23526        3.44241
N         -3.37738       -4.47407        1.87222
N         -2.47670       -2.37830        4.11853
O         -5.55201       -0.65682        1.76993
P         -4.43682       -1.79052        2.12674
C         -4.72261       -6.50068        9.17198
C         -5.24901       -7.79439        9.30940
C         -3.68538       -6.11138       10.03411
C         -4.75156       -8.67334       10.27043
H         -6.06673       -8.12187        8.66007
C         -3.18385       -6.98695       10.99494
H         -3.26591       -5.10234        9.96460
C         -3.71637       -8.27064       11.11267
H         -5.17691       -9.67522       10.36628
H         -2.37937       -6.66566       11.66098
H         -3.32748       -8.95693       11.86869
C         -6.87494       -0.92399        1.46356
C         -7.66775        0.18691        1.18821
C         -7.38737       -2.20811        1.44449
C         -9.02078        0.01315        0.90995
H         -7.20307        1.17058        1.22858
C         -8.75004       -2.41144        1.17901
H         -6.74224       -3.06164        1.65351
C         -9.54004       -1.29504        0.91590
H        -10.59987       -1.43495        0.70581
C         -9.29146       -3.84091        1.21182
C         -9.94892        1.19330        0.61873
C        -10.53848        1.03157       -0.78991
H        -11.11525        0.10020       -0.88819
H        -11.21522        1.86923       -1.01961
H         -9.74263        1.01683       -1.55021
C         -9.21165        2.53084        0.68753
H         -8.78128        2.70934        1.68517
H         -8.40114        2.59085       -0.05476
H         -9.91175        3.35295        0.47802
C        -11.08273        1.21126        1.65443
H        -11.76186        2.05598        1.46142
H        -11.68201        0.28959        1.62676
H        -10.68454        1.32321        2.67491
C        -10.78118       -3.89881        0.87592
H        -11.38531       -3.32775        1.59685
H        -10.98730       -3.50970       -0.13270
H        -11.13016       -4.94161        0.90621
C         -8.52529       -4.69517        0.19098
H         -8.64654       -4.29466       -0.82702
H         -7.44732       -4.73150        0.41193
H         -8.90175       -5.72986        0.19876
C         -9.08331       -4.41502        2.62232
H         -8.01936       -4.43438        2.90555
H         -9.62011       -3.81555        3.37363
H         -9.46204       -5.44760        2.67686
C         -5.92316       -1.13844        5.15949
C         -7.25977       -0.95206        4.77752
C         -5.07588       -0.01975        5.20265
C         -7.73896        0.31627        4.45849
H         -7.94037       -1.80743        4.73328
C         -5.54870        1.24732        4.86836
H         -4.03404       -0.13659        5.51777
C         -6.88309        1.41606        4.49789
H         -8.78383        0.44405        4.16756
H         -4.87878        2.10970        4.91075
H         -7.25914        2.41072        4.24575
112
XII  -  Direct products of the double-silylation. Adducts between the catalyst and the double silane still formed.
Si        -2.81796       -0.79502        2.12116
C         -1.76924       -2.15463        1.31676
H          0.05296       -2.08054       -1.59972
Ni         1.11035       -1.78288       -0.65332
H         -3.56099       -1.26713        3.32791
H         -1.60429       -1.79080        0.28118
C          0.12028       -3.60009        1.11640
H          0.96276       -4.14884        1.56701
H          0.46580       -3.32832        0.07528
C         -1.13104       -4.47934        0.90954
H         -1.17139       -4.86688       -0.11857
H         -1.09912       -5.35556        1.57356
C         -2.34233       -3.57445        1.23205
H         -3.14433       -3.66458        0.48579
H         -2.78258       -3.86439        2.20110
C         -0.37481       -2.39261        1.92540
H          0.26341       -1.50439        1.80698
Si        -0.33848       -2.77535        3.80035
H         -1.54530       -2.19976        4.46371
H         -0.32428       -4.25765        4.00880
C          3.21958       -3.96631       -1.86891
H          2.99084       -4.52424       -0.95448
C          4.06616       -4.53487       -2.84466
H          4.50056       -5.52166       -2.67763
C          4.30907       -3.82693       -3.99644
H          4.94734       -4.23460       -4.78445
C          3.72046       -2.55020       -4.16969
C          3.91282       -1.76633       -5.33480
H          4.54705       -2.15783       -6.13378
C          3.30748       -0.53761       -5.46148
H          3.44952        0.05473       -6.36747
C          2.49921       -0.03271       -4.42062
H          2.01152        0.93818       -4.53507
C          2.30456       -0.76057       -3.26386
C          2.89919       -2.04988       -3.11727
C          2.99385       -1.56008        1.60434
H          2.67194       -2.58468        1.80356
C          3.91043       -0.93500        2.46961
H          4.28195       -1.48485        3.33433
C          4.26887        0.36884        2.23048
H          4.95216        0.89474        2.90160
C          3.73635        1.04203        1.10443
C          4.02919        2.39254        0.78546
H          4.70056        2.95344        1.43981
C          3.47449        2.99126       -0.32421
H          3.70044        4.03456       -0.55342
C          2.62355        2.25897       -1.18154
H          2.20239        2.73551       -2.07030
C          2.32184        0.94299       -0.89999
C          2.84572        0.32227        0.26387
N          2.66316       -2.78189       -1.99267
N          2.46839       -0.96405        0.55001
O          0.23242        0.79947       -2.68207
P          1.28062       -0.16761       -1.89342
C          1.20435       -2.05190        4.59534
C          2.21491       -2.86402        5.13346
C          1.33079       -0.65860        4.72643
C          3.30972       -2.30452        5.79513
H          2.13598       -3.95289        5.06021
C          2.41897       -0.09725        5.39048
H          0.55986        0.00248        4.32196
C          3.40823       -0.91954        5.93167
H          4.07775       -2.95314        6.22382
H          2.48632        0.98849        5.49613
H          4.25366       -0.48214        6.46877
C         -1.03113        1.08475       -2.16620
C         -1.21788        2.26993       -1.46247
C         -2.06619        0.20062       -2.41636
C         -2.49100        2.59038       -0.98855
H         -0.36561        2.92896       -1.30411
C         -3.35598        0.49741       -1.95280
H         -1.85945       -0.70179       -2.99371
C         -3.53474        1.68576       -1.24214
H         -4.53053        1.93338       -0.87668
C         -4.50731       -0.45359       -2.28619
C         -2.78284        3.89475       -0.24412
C         -3.78472        4.71662       -1.06922
H         -4.73719        4.18332       -1.20443
H         -4.00466        5.66908       -0.56229
H         -3.38207        4.94478       -2.06795
C         -1.51919        4.73079       -0.04010
H         -0.77027        4.19034        0.55832
H         -1.06210        5.02553       -0.99739
H         -1.77046        5.65475        0.50158
C         -3.38215        3.58111        1.13375
H         -3.61783        4.51652        1.66462
H         -4.31330        3.00106        1.05471
H         -2.67716        3.00534        1.74970
C         -5.81847       -0.02269       -1.62848
H         -5.73286        0.01343       -0.53167
H         -6.15156        0.96439       -1.98266
H         -6.61151       -0.74363       -1.87645
C         -4.70247       -0.46508       -3.80994
H         -4.93477        0.54334       -4.18438
H         -3.80197       -0.81914       -4.33393
H         -5.53454       -1.13233       -4.08395
C         -4.16740       -1.86955       -1.80191
H         -3.23827       -2.25200       -2.25082
H         -4.04953       -1.88705       -0.70906
H         -4.97633       -2.56720       -2.06826
H         -3.81983       -0.30164        1.12928
C         -1.65649        0.60145        2.62090
C         -1.78646        1.26054        3.85231
C         -0.62929        1.01420        1.75570
C         -0.92387        2.29854        4.20831
C          0.24188        2.04173        2.11069
C          0.09407        2.68825        3.33877
H         -2.57319        0.95912        4.54965
H         -0.51348        0.53491        0.77875
H         -1.04499        2.80157        5.17051
H          1.03236        2.34924        1.42190
H          0.77035        3.50061        3.61586
41
PhSiH2AlkSiH2Ph  -  Double sylilated product
C          1.56060        0.57109        1.97674
C          0.81883        2.90877        1.97247
C          0.51077        1.52188        2.57588
C          2.79859        1.46799        1.78185
C          2.17311        2.77350        1.25012
Si         1.73538       -1.07032        2.89613
H          2.03954       -0.83372        4.34302
H          2.83267       -1.89108        2.29312
Si         3.91281        1.77618        3.29178
H          0.86274        3.66992        2.76509
H         -0.51417        1.18110        2.36681
H          0.61253        1.56376        3.67283
H          1.21167        0.28015        0.96535
H          3.48585        1.02709        1.03753
H          2.01255        2.67313        0.16381
H          2.81718        3.65819        1.38547
H          0.03343        3.22825        1.27136
C          0.11462       -2.01414        2.77084
C         -0.94035       -1.74241        3.65634
C         -0.10209       -2.95769        1.75546
C         -2.16999       -2.38592        3.52963
H         -0.80051       -1.01590        4.46291
C         -1.32988       -3.60530        1.62497
H          0.70335       -3.19648        1.05413
C         -2.36644       -3.31895        2.51199
H         -2.97848       -2.16086        4.22975
H         -1.47787       -4.33905        0.82859
H         -3.32917       -3.82644        2.41221
H          4.45741        0.47900        3.80374
H          5.05122        2.62278        2.81111
C          3.06257        2.68472        4.70301
C          2.92964        4.08211        4.67164
C          2.50675        1.99426        5.79129
C          2.25014        4.76436        5.67933
H          3.36845        4.65235        3.84702
C          1.82812        2.67186        6.80287
H          2.60319        0.90641        5.85034
C          1.69437        4.05852        6.74571
H          2.15752        5.85241        5.63493
H          1.40325        2.11495        7.64178
H          1.16217        4.59140        7.53761

(NPN)Ni-H  -  (NPN)Ni-Silyl interconversion mediated by a silane moiety
86
NPNNi-H_PhSiH3  -  Ni-H catalyst interacting with the SiH3Ph silane 
Ni         0.66832        0.05310       -1.22243
H          2.11208       -0.41876       -1.28588
Si         1.98662       -1.05173        0.29594
H          1.00142        0.99282       -0.18796
H          0.83224       -1.45242        1.15573
H          2.60929       -2.33961       -0.16396
C          0.57404       -2.35211       -2.88433
H          1.66028       -2.25968       -2.81028
C          0.00053       -3.42241       -3.59829
H          0.65220       -4.15054       -4.08274
C         -1.36782       -3.52728       -3.65854
H         -1.84698       -4.34879       -4.19688
C         -2.16860       -2.55866       -3.00623
C         -3.58553       -2.60292       -2.99532
H         -4.08951       -3.41743       -3.52077
C         -4.31589       -1.64452       -2.32871
H         -5.40651       -1.69346       -2.32114
C         -3.66032       -0.59509       -1.65025
H         -4.24766        0.15440       -1.11351
C         -2.28238       -0.51884       -1.64733
C         -1.50896       -1.50402       -2.31609
C          1.53400        1.79104       -3.66828
H          2.34136        1.05381       -3.70195
C          1.55122        2.89726       -4.54428
H          2.36468        3.00112       -5.26380
C          0.54730        3.83127       -4.45481
H          0.53596        4.71013       -5.10439
C         -0.48569        3.65370       -3.50269
C         -1.55119        4.57268       -3.32687
H         -1.58678        5.46433       -3.95737
C         -2.52036        4.35311       -2.37441
H         -3.32764        5.07521       -2.23739
C         -2.48287        3.19237       -1.57108
H         -3.25351        3.02841       -0.81398
C         -1.46904        2.27058       -1.73051
C         -0.43393        2.49190       -2.68312
C         -1.59305        0.25667        1.69213
C         -1.98395       -1.07115        1.73786
H         -2.65323       -1.45880        0.96894
C         -1.49382       -1.89937        2.75538
C         -0.64526       -1.33185        3.70933
H         -0.25938       -1.96333        4.50643
C         -0.26198        0.01861        3.68163
C         -0.74491        0.81476        2.63868
H         -0.46936        1.86407        2.53848
N         -0.13950       -1.42590       -2.26939
N          0.58646        1.58923       -2.77563
O         -2.01145        1.05889        0.62262
P         -1.28048        0.74023       -0.80173
C         -1.88117       -3.37872        2.75681
C          0.60870        0.61719        4.78834
C          1.56491       -0.42696        5.37449
H          2.20208       -0.86645        4.59273
H          2.22213        0.04976        6.11684
H          1.03527       -1.23991        5.89177
C          1.44755        1.78898        4.26766
H          2.09204        1.48447        3.42978
H          0.82662        2.63560        3.93949
H          2.09711        2.16494        5.07200
C         -0.33187        1.11828        5.89616
H         -1.01901        1.88901        5.51501
H         -0.94036        0.29587        6.30199
H          0.24894        1.55554        6.72358
C         -1.23920       -4.13977        3.91641
H         -0.14013       -4.10441        3.87049
H         -1.55723       -3.74173        4.89165
H         -1.53834       -5.19771        3.87837
C         -3.40699       -3.50219        2.87283
H         -3.76889       -3.04723        3.80714
H         -3.92325       -3.00743        2.03635
H         -3.70675       -4.56175        2.86997
C         -1.41095       -4.01358        1.43806
H         -1.87607       -3.53332        0.56317
H         -0.31874       -3.92777        1.32802
H         -1.67508       -5.08226        1.41251
C          3.25444       -0.05296        1.24167
C          3.93568       -0.66648        2.30540
C          3.53543        1.29047        0.95720
C          4.85930        0.04442        3.06779
H          3.74384       -1.71664        2.54718
C          4.46267        2.00421        1.71578
H          3.02033        1.79104        0.13169
C          5.12249        1.38254        2.77414
H          5.37706       -0.44689        3.89487
H          4.66972        3.05086        1.48086
H          5.84699        1.94096        3.37141
86
TS_H_PhSiH3  -  TS of the reaction of the SiH3Ph silane with the Ni-H catalyst to form the Ni-Silyl catalyst
Ni         7.16785        7.90347        6.78432
H          8.14939        7.11767        6.05020
Si         8.67989        8.94959        8.36737
H          8.60819        8.26900        6.83880
H          8.23043       10.36905        8.43647
H          8.17043        8.11619        9.49134
C          5.96874        5.52147        5.69718
H          7.01646        5.25145        5.56327
C          4.94963        4.64851        5.27347
H          5.22306        3.69841        4.81304
C          3.63686        5.01487        5.44592
H          2.82138        4.36252        5.12395
C          3.33983        6.25347        6.06113
C          2.01626        6.69684        6.30947
H          1.18390        6.06395        5.99301
C          1.78070        7.89373        6.94677
H          0.75727        8.22148        7.13866
C          2.86153        8.69712        7.36713
H          2.66864        9.63479        7.89459
C          4.16060        8.29977        7.12860
C          4.42763        7.07477        6.46813
C          7.16970        9.71510        3.92563
H          7.56909        8.76761        3.54926
C          7.23090       10.87982        3.12706
H          7.66696       10.82681        2.12820
C          6.74788       12.06322        3.63462
H          6.78898       12.98533        3.04924
C          6.19239       12.08566        4.93751
C          5.67836       13.24967        5.56495
H          5.70090       14.19707        5.02094
C          5.16578       13.19135        6.84143
H          4.78406       14.09636        7.31824
C          5.12659       11.96745        7.54875
H          4.72832       11.92948        8.56491
C          5.60650       10.81929        6.95691
C          6.16214       10.85557        5.64944
C          5.22935        8.58178       10.24195
C          5.44262        7.23917        9.95943
H          5.72318        6.92613        8.95264
C          5.32957        6.28200       10.97130
C          4.99671        6.71891       12.25648
H          4.90419        5.98568       13.05370
C          4.78053        8.07196       12.55446
C          4.89987        9.00737       11.52115
H          4.74695       10.07395       11.69219
N          5.73227        6.69576        6.26539
N          6.65531        9.69923        5.13538
O          5.33730        9.56047        9.26565
P          5.64051        9.18144        7.69799
C          5.57733        4.81469       10.61643
C          4.42415        8.55577       13.96197
C          4.35180        7.40446       14.96559
H          5.31325        6.87632       15.05440
H          4.09929        7.79784       15.96133
H          3.57678        6.67142       14.69516
C          5.49601        9.54758       14.43753
H          6.48854        9.07251       14.46445
H          5.56220       10.42835       13.78183
H          5.26101        9.90508       15.45202
C          3.05593        9.25209       13.92214
H          3.05644       10.12348       13.25028
H          2.27200        8.56025       13.57792
H          2.77985        9.60737       14.92705
C          5.41704        3.89605       11.82721
H          6.13139        4.14536       12.62608
H          4.40056        3.94599       12.24558
H          5.60262        2.85284       11.53121
C          4.57123        4.38402        9.53776
H          3.53679        4.49402        9.89715
H          4.67312        4.98497        8.62090
H          4.72925        3.32865        9.26545
C          7.00599        4.66523       10.07087
H          7.16349        5.26829        9.16267
H          7.74828        4.98451       10.81821
H          7.20991        3.61387        9.81434
C         10.54415        8.88507        8.27805
C         11.28308       10.00442        7.86663
C         11.22868        7.70123        8.59496
C         12.67247        9.94301        7.77767
H         10.77182       10.93979        7.62014
C         12.61700        7.63965        8.50622
H         10.67427        6.81640        8.92311
C         13.33907        8.76081        8.09652
H         13.23829       10.82260        7.46205
H         13.13979        6.71505        8.76156
H         14.42847        8.71335        8.02918
86
NPNNiPhSiH2_H2  -  Ni-Silyl catalyst already formed by a silane moiety. The H2 molecule which has been originated is still interacting with the catalyst
Ni         0.78732       -0.73914       -1.00614
H          2.03237       -1.72514       -1.12406
Si         1.70781        0.22241        0.84720
H          1.56056       -1.98246       -0.44820
H          0.93071        1.34101        1.46418
H          1.95391       -0.82576        1.88306
C          0.05509       -2.68748       -3.12764
H          1.12249       -2.91845       -3.07508
C         -0.77379       -3.39749       -4.01884
H         -0.33846       -4.16994       -4.65414
C         -2.11651       -3.10600       -4.05713
H         -2.79120       -3.64423       -4.72748
C         -2.63118       -2.09608       -3.20928
C         -4.00392       -1.74391       -3.15736
H         -4.70671       -2.26923       -3.80823
C         -4.44746       -0.76823       -2.29327
H         -5.50874       -0.51553       -2.25090
C         -3.53625       -0.08767       -1.45639
H         -3.89726        0.67904       -0.76642
C         -2.19229       -0.39492       -1.49716
C         -1.71717       -1.41761       -2.35650
C          2.36478        0.90976       -3.04101
H          2.93805       -0.01655       -3.12626
C          2.79382        2.06462       -3.72572
H          3.68675        2.01669       -4.34986
C          2.08702        3.23158       -3.56798
H          2.39826        4.15166       -4.06888
C          0.94427        3.24506       -2.73229
C          0.17276        4.40907       -2.48742
H          0.45931        5.34256       -2.97763
C         -0.91115        4.36998       -1.64001
H         -1.48945        5.27573       -1.44738
C         -1.28308        3.16121       -1.01232
H         -2.13430        3.14129       -0.32790
C         -0.56574        2.00643       -1.24564
C          0.57329        2.02576       -2.10001
C         -1.56556       -0.01381        1.99934
C         -1.53297       -1.39396        1.84964
H         -1.65358       -1.83499        0.85842
C         -1.34134       -2.21111        2.96844
C         -1.21984       -1.59537        4.21773
H         -1.07048       -2.21863        5.09589
C         -1.27906       -0.20415        4.38173
C         -1.44907        0.58963        3.24277
H         -1.47149        1.67897        3.29732
N         -0.38622       -1.73703       -2.32491
N          1.29906        0.88018       -2.26566
O         -1.67575        0.81579        0.88906
P         -0.90122        0.39834       -0.49315
C         -1.25793       -3.72521        2.76893
C         -1.13139        0.46914        5.74763
C         -0.96348       -0.54791        6.87671
H         -0.05835       -1.16039        6.74720
H         -0.86849       -0.02059        7.83736
H         -1.83034       -1.22153        6.95416
C          0.10690        1.37793        5.72253
H          1.01738        0.79677        5.51004
H          0.02298        2.16436        4.95785
H          0.23717        1.87315        6.69728
C         -2.38450        1.30973        6.03204
H         -2.53287        2.09612        5.27708
H         -3.28711        0.68001        6.04509
H         -2.29809        1.80278        7.01270
C         -1.01784       -4.46656        4.08369
H         -0.07375       -4.16045        4.55890
H         -1.83536       -4.30049        4.80114
H         -0.95866       -5.54874        3.89511
C         -2.57267       -4.22799        2.15524
H         -3.42469       -4.00913        2.81639
H         -2.77560       -3.75969        1.17996
H         -2.53155       -5.31751        2.00045
C         -0.09378       -4.03446        1.81420
H         -0.23627       -3.55951        0.83057
H          0.86010       -3.67225        2.22833
H         -0.00758       -5.12047        1.65350
C          3.29574        0.96510        0.17766
C          3.37526        2.34941       -0.04228
C          4.37729        0.16446       -0.22276
C          4.49471        2.91426       -0.65132
H          2.55090        2.99811        0.26927
C          5.49946        0.72628       -0.82857
H          4.35190       -0.91680       -0.05197
C          5.55665        2.10304       -1.04945
H          4.54292        3.99459       -0.80870
H          6.33779        0.09008       -1.12287
H          6.43710        2.54512       -1.52187
84
EXTRA ESI - Conformer A
1        5.819988000      7.080293000      8.198037000
6        7.288904000      5.655858000      5.481828000
1        8.239838000      6.114613000      5.766861000
6        7.275233000      4.461350000      4.731180000
1        8.218893000      4.009968000      4.421560000
6        6.067131000      3.884531000      4.423057000
1        6.016248000      2.951603000      3.856064000
6        4.868878000      4.506298000      4.851928000
6        3.581319000      3.971862000      4.594844000
1        3.501576000      3.037657000      4.033880000
6        2.450425000      4.613398000      5.047797000
1        1.463943000      4.187835000      4.853342000
6        2.557495000      5.825472000      5.763078000
1        1.654363000      6.321005000      6.129063000
6        3.794187000      6.381703000      6.019315000
6        4.978537000      5.723963000      5.581663000
6        7.222872000      9.814853000      5.065302000
1        8.178493000      9.422406000      5.421757000
6        7.201815000     10.804395000      4.062531000
1        8.142855000     11.160354000      3.641265000
6        5.991710000     11.308248000      3.651569000
1        5.935753000     12.088186000      2.888093000
6        4.799367000     10.811128000      4.230520000
6        3.510875000     11.292272000      3.885015000
1        3.429341000     12.081922000      3.134486000
6        2.383859000     10.784302000      4.489898000
1        1.398167000     11.172477000      4.225950000
6        2.492227000      9.752543000      5.447530000
1        1.592408000      9.349172000      5.918116000
6        3.730085000      9.254024000      5.795757000
6        4.912751000      9.791903000      5.217119000
6        3.117616000      7.460711000      9.307935000
6        3.396753000      6.109877000      9.434125000
1        3.366272000      5.472319000      8.549760000
6        3.721138000      5.579252000     10.691156000
6        3.732813000      6.449524000     11.780337000
1        3.982273000      6.057203000     12.765391000
6        3.438269000      7.819438000     11.664415000
6        3.128595000      8.322384000     10.400182000
1        2.906890000      9.375557000     10.232512000
6        4.061954000      4.092483000     10.801027000
6        4.372834000      3.679074000     12.239358000
1        4.613402000      2.606220000     12.274120000
1        5.238267000      4.224726000     12.644999000
1        3.514498000      3.847220000     12.907140000
6        2.871027000      3.262565000     10.300166000
1        1.968288000      3.469978000     10.894322000
1        2.636522000      3.473997000      9.245985000
1        3.094069000      2.187439000     10.381947000
6        5.294843000      3.798204000      9.931682000
1        5.546745000      2.727188000      9.976419000
1        5.125243000      4.058418000      8.875214000
1        6.169350000      4.367331000     10.282788000
6        3.483685000      8.706448000     12.909195000
6        2.436149000      8.207625000     13.915519000
1        2.449471000      8.833262000     14.821442000
1        1.424206000      8.250663000     13.485010000
1        2.626862000      7.169215000     14.224214000
6        3.185889000     10.169823000     12.581017000
1        3.919466000     10.589377000     11.874887000
1        2.179946000     10.298557000     12.153433000
1        3.232008000     10.772794000     13.499816000
6        4.883261000      8.625198000     13.536957000
1        5.139282000      7.600582000     13.843950000
1        5.654304000      8.968212000     12.829927000
1        4.935636000      9.262363000     14.433275000
7        6.195341000      6.267186000      5.887178000
7        6.136051000      9.323637000      5.628052000
8        2.863524000      8.003220000      8.049116000
15       4.080715000      7.914122000      6.953814000
28       6.182801000      7.943133000      7.132403000
6        7.385020000      7.380902000     10.115244000
6        8.398447000      7.101895000      8.991616000
6        8.046383000      8.110302000      7.918934000
6        7.205064000      9.093743000      8.445452000
6        6.942998000      8.836140000      9.906821000
1        7.801543000      7.202734000     11.116695000
1        8.379701000      6.055319000      8.648210000
1        9.430804000      7.301243000      9.331922000
1        8.723460000      8.276588000      7.073542000
1        7.109632000     10.102005000      8.031165000
1        5.901696000      9.017349000     10.211844000
1        7.575141000      9.532184000     10.488857000
1        6.511589000      6.717350000     10.013178000
84
EXTRA ESI - Conformer B
1        7.731252000      6.870461000      7.499318000
6        6.901151000      4.596740000      6.195704000
1        7.870211000      4.789100000      6.660749000
6        6.693255000      3.422235000      5.444133000
1        7.512056000      2.710858000      5.328222000
6        5.462067000      3.200903000      4.877729000
1        5.263726000      2.301452000      4.289506000
6        4.431911000      4.153321000      5.067889000
6        3.124940000      3.994514000      4.543190000
1        2.900817000      3.102553000      3.953357000
6        2.150981000      4.939107000      4.778862000
1        1.145319000      4.802569000      4.376436000
6        2.445722000      6.084848000      5.546934000
1        1.661110000      6.818178000      5.750574000
6        3.711905000      6.275753000      6.062317000
6        4.731203000      5.313085000      5.838206000
6        7.852491000      8.891315000      5.598453000
1        8.657256000      8.263215000      5.986429000
6        8.136709000      9.930347000      4.689154000
1        9.166288000     10.090301000      4.366076000
6        7.111236000     10.728935000      4.244574000
1        7.296938000     11.553917000      3.552309000
6        5.793673000     10.479633000      4.697544000
6        4.677615000     11.266031000      4.314572000
1        4.835391000     12.104505000      3.632124000
6        3.420259000     10.989147000      4.801165000
1        2.571297000     11.611595000      4.511702000
6        3.217298000      9.897077000      5.672515000
1        2.217239000      9.684480000      6.057784000
6        4.280567000      9.103025000      6.049219000
6        5.595193000      9.391852000      5.593458000
6        2.906687000      7.296469000      9.283415000
6        2.764883000      5.918801000      9.301348000
1        2.549749000      5.392572000      8.371092000
6        2.940794000      5.217060000     10.503331000
6        3.222430000      5.955174000     11.652711000
1        3.371989000      5.426996000     12.593556000
6        3.337618000      7.356733000     11.648846000
6        3.170627000      8.027241000     10.437395000
1        3.273265000      9.108576000     10.354338000
6        2.876183000      3.689678000     10.482155000
6        3.066853000      3.086821000     11.873594000
1        3.006952000      1.990005000     11.815255000
1        4.049383000      3.340970000     12.299337000
1        2.288356000      3.423811000     12.574490000
6        1.513872000      3.241676000      9.934607000
1        0.692957000      3.616525000     10.564244000
1        1.342879000      3.602001000      8.909076000
1        1.454009000      2.142505000      9.914565000
6        3.997009000      3.169790000      9.566216000
1        3.979829000      2.069505000      9.526137000
1        3.892107000      3.544433000      8.536022000
1        4.985275000      3.481747000      9.939089000
6        3.705888000      8.086855000     12.940490000
6        2.674264000      7.758560000     14.028680000
1        2.932928000      8.275184000     14.965720000
1        1.666601000      8.082531000     13.727391000
1        2.631247000      6.681283000     14.245516000
6        3.745882000      9.603320000     12.750529000
1        4.508422000      9.905768000     12.015924000
1        2.772764000     10.001211000     12.424685000
1        3.999707000     10.089750000     13.703869000
6        5.099782000      7.615447000     13.383913000
1        5.123499000      6.533168000     13.579476000
1        5.851487000      7.835841000     12.609392000
1        5.400974000      8.129659000     14.309667000
7        5.970233000      5.514052000      6.385765000
7        6.636831000      8.622170000      6.038830000
8        2.884637000      7.976274000      8.063121000
15       4.204945000      7.661377000      7.128318000
28       6.339867000      7.182023000      7.511283000
6        8.746037000      7.007062000      9.773644000
6        7.604698000      6.004439000     10.000494000
6        6.376712000      6.697479000      9.467819000
6        6.636251000      8.065630000      9.295219000
6        8.057550000      8.378619000      9.693578000
1        9.258105000      6.786633000      8.823321000
1        7.438680000      5.835939000     11.080843000
1        7.791365000      5.012784000      9.560098000
1        5.382603000      6.288143000      9.665905000
1        5.862950000      8.835908000      9.367274000
1        8.026798000      8.860023000     10.688554000
1        8.566339000      9.088826000      9.023818000
1        9.511462000      6.963502000     10.561271000
84
EXTRA ESI - Conformer C
1        7.950094000      6.781817000      8.221917000
6        6.842574000      4.582348000      6.605666000
1        7.780248000      4.642917000      7.163575000
6        6.538548000      3.419535000      5.873909000
1        7.247061000      2.590429000      5.869229000
6        5.350373000      3.357509000      5.185584000
1        5.078619000      2.469176000      4.609916000
6        4.464877000      4.460473000      5.227221000
6        3.214506000      4.477028000      4.557310000
1        2.919493000      3.601198000      3.974739000
6        2.386215000      5.572372000      4.640863000
1        1.424702000      5.573207000      4.123765000
6        2.772796000      6.700938000      5.397169000
1        2.108206000      7.566548000      5.460570000
6        3.982951000      6.718987000      6.055916000
6        4.852512000      5.598857000      5.986200000
6        7.056078000      8.780744000      3.878366000
1        7.745655000      7.940855000      3.737604000
6        7.116655000      9.894362000      3.007703000
1        7.849303000      9.909877000      2.198990000
6        6.246743000     10.941511000      3.203147000
1        6.266515000     11.819379000      2.552192000
6        5.312441000     10.877227000      4.265785000
6        4.369172000     11.894165000      4.563748000
1        4.345322000     12.792960000      3.942644000
6        3.496967000     11.753808000      5.619608000
1        2.777032000     12.544048000      5.841787000
6        3.519887000     10.593060000      6.427901000
1        2.829770000     10.489816000      7.267597000
6        4.421092000      9.586547000      6.153779000
6        5.337331000      9.708531000      5.075102000
6        3.446926000      7.602748000      9.426555000
6        3.807748000      6.264411000      9.451370000
1        4.038037000      5.746109000      8.522102000
6        3.855139000      5.572365000     10.671167000
6        3.510695000      6.266469000     11.828720000
1        3.543154000      5.748028000     12.786128000
6        3.123144000      7.618541000     11.813750000
6        3.094593000      8.283799000     10.589204000
1        2.818094000      9.334280000     10.509390000
6        4.339175000      4.121109000     10.682575000
6        4.111818000      3.450914000     12.037761000
1        4.442071000      2.402401000     11.996167000
1        4.683139000      3.940619000     12.840220000
1        3.047855000      3.456760000     12.318783000
6        3.602553000      3.307497000      9.609451000
1        2.515245000      3.322802000      9.777933000
1        3.791595000      3.686709000      8.593407000
1        3.936739000      2.258933000      9.633776000
6        5.846330000      4.120284000     10.379053000
1        6.235235000      3.090153000     10.347313000
1        6.056621000      4.596585000      9.408804000
1        6.402815000      4.671800000     11.152253000
6        2.778420000      8.317058000     13.129869000
6        1.620975000      7.572133000     13.810544000
1        1.359855000      8.063370000     14.760536000
1        0.725096000      7.566680000     13.171305000
1        1.879536000      6.527450000     14.037263000
6        2.359906000      9.771372000     12.914479000
1        3.166702000     10.368172000     12.461711000
1        1.467863000      9.849874000     12.274405000
1        2.113194000     10.233946000     13.881415000
6        4.015586000      8.295930000     14.040228000
1        4.343079000      7.270206000     14.265014000
1        4.858918000      8.824290000     13.569019000
1        3.794262000      8.792838000     14.997360000
7        6.043752000      5.635592000      6.668448000
7        6.202551000      8.686525000      4.871966000
8        3.441392000      8.326831000      8.247630000
15       4.599410000      8.071479000      7.104884000
28       6.465709000      7.281766000      7.648028000
6        6.864280000      8.038357000     10.760471000
6        6.571432000      9.236298000      9.859682000
6        7.129609000      8.814224000      8.515053000
6        8.205487000      7.805956000      8.758830000
6        8.228163000      7.547082000     10.271395000
1        6.096758000      7.262298000     10.602771000
1        7.120160000     10.127624000     10.216938000
1        5.506936000      9.510487000      9.831142000
1        7.320446000      9.604808000      7.776510000
1        9.180664000      8.008835000      8.292836000
1        9.031825000      8.164314000     10.704334000
1        8.443660000      6.501701000     10.536655000
1        6.860045000      8.283908000     11.831981000
84
EXTRA ESI - Conformer D
1        6.032605000      5.677094000      7.767060000
6        5.387941000      5.003714000      3.240116000
1        6.438878000      5.210422000      3.008482000
6        4.660523000      4.082298000      2.450238000
1        5.149302000      3.584574000      1.610920000
6        3.345442000      3.828985000      2.762580000
1        2.753415000      3.120980000      2.176893000
6        2.752242000      4.498889000      3.860789000
6        1.406776000      4.319496000      4.273978000
1        0.771812000      3.622067000      3.722114000
6        0.906565000      5.012275000      5.353641000
1       -0.129884000      4.865461000      5.664310000
6        1.721902000      5.919678000      6.070012000
1        1.319030000      6.462596000      6.928894000
6        3.032097000      6.115329000      5.687523000
6        3.574892000      5.408454000      4.581589000
6        7.874084000      8.568196000      5.047796000
1        8.692575000      7.942888000      5.403171000
6        8.137907000      9.633272000      4.167125000
1        9.164366000      9.815721000      3.846863000
6        7.097754000     10.422993000      3.743040000
1        7.266649000     11.267749000      3.070667000
6        5.785124000     10.131821000      4.182153000
6        4.656707000     10.892986000      3.785028000
1        4.809492000     11.747966000      3.122294000
6        3.393813000     10.561671000      4.218673000
1        2.532058000     11.154634000      3.906360000
6        3.206069000      9.443008000      5.057237000
1        2.198189000      9.167230000      5.377404000
6        4.284033000      8.688899000      5.471622000
6        5.598856000      9.024027000      5.056603000
6        3.600132000      7.171522000      9.060920000
6        3.491670000      5.798570000      9.224807000
1        3.175688000      5.180437000      8.382231000
6        3.766746000      5.217923000     10.472796000
6        4.142388000      6.064039000     11.515628000
1        4.357796000      5.633248000     12.492743000
6        4.263241000      7.456446000     11.358943000
6        3.986261000      8.005969000     10.106891000
1        4.061944000      9.074971000      9.912390000
6        3.649742000      3.700821000     10.628177000
6        3.980364000      3.241450000     12.047907000
1        3.884295000      2.147858000     12.117119000
1        5.011273000      3.500437000     12.334017000
1        3.295390000      3.680365000     12.788763000
6        2.213412000      3.270695000     10.296506000
1        1.492485000      3.756891000     10.970914000
1        1.934513000      3.527450000      9.263263000
1        2.105231000      2.180871000     10.409028000
6        4.627775000      3.022215000      9.656808000
1        4.549107000      1.926967000      9.735958000
1        4.422319000      3.294725000      8.609878000
1        5.667316000      3.303283000      9.886968000
6        4.701415000      8.312047000     12.548270000
6        3.666143000      8.170065000     13.673895000
1        3.961406000      8.779347000     14.542126000
1        2.673351000      8.508271000     13.340537000
1        3.570490000      7.128562000     14.014307000
6        4.819486000      9.790494000     12.178226000
1        5.562685000      9.955387000     11.382651000
1        3.857316000     10.209409000     11.846641000
1        5.143726000     10.367809000     13.056568000
6        6.071891000      7.824554000     13.041085000
1        6.044495000      6.773635000     13.364223000
1        6.830291000      7.914623000     12.248155000
1        6.404102000      8.427529000     13.900152000
7        4.871156000      5.643268000      4.263856000
7        6.663724000      8.268368000      5.492491000
8        3.334827000      7.754723000      7.830636000
15       4.192089000      7.221305000      6.523228000
28       6.328298000      6.819896000      6.707889000
6        7.911897000      7.335555000      9.358567000
6        7.367206000      5.913588000      9.487194000
6        7.205684000      5.463106000      8.033961000
6        8.093108000      6.298966000      7.210516000
6        8.814110000      7.273044000      8.123913000
1        8.432858000      7.680331000     10.263043000
1        6.441559000      5.849603000     10.075662000
1        8.114398000      5.255800000      9.961452000
1        7.196825000      4.380953000      7.842340000
1        8.646470000      5.832079000      6.384711000
1        8.996793000      8.262407000      7.674304000
1        9.806692000      6.866003000      8.392872000
1        7.073975000      8.032544000      9.177871000
84
EXTRA ESI - I_tN' - Coordination of the cyclopentene     
C          5.98370        4.01052        4.74932
H          7.07140        3.99708        4.86465
C          5.32832        2.96200        4.07113
H          5.91438        2.14732        3.64348
C          3.95749        2.98520        3.98458
H          3.41105        2.18326        3.48184
C          3.23921        4.06042        4.56238
C          1.82440        4.14601        4.53603
H          1.25897        3.35128        4.04362
C          1.17264        5.20547        5.12461
H          0.08214        5.25562        5.10982
C          1.90853        6.23738        5.74535
H          1.38145        7.07364        6.21124
C          3.28744        6.19490        5.77754
C          3.98524        5.09144        5.20176
C          7.41540        7.51001        3.78284
H          8.09921        6.67774        3.96014
C          7.57986        8.32992        2.64800
H          8.38853        8.11699        1.94768
C          6.73490        9.39830        2.46980
H          6.85504       10.07708        1.62175
C          5.67943        9.60762        3.38992
C          4.73974       10.66342        3.27266
H          4.85070       11.37733        2.45324
C          3.70243       10.78508        4.16984
H          2.98814       11.60514        4.07273
C          3.53540        9.83293        5.19922
H          2.68485        9.90825        5.88178
C          4.43882        8.80109        5.34427
C          5.55648        8.69649        4.47534
C          4.26653        8.48907        8.85925
C          4.59610        7.62155        9.89669
H          4.19801        6.60776        9.87368
C          5.43499        8.06516       10.91872
C          5.90421        9.38927       10.86082
H          6.55919        9.73929       11.65761
C          5.56631       10.26924        9.83275
C          4.72955        9.79180        8.81139
H          4.44026       10.42788        7.97375
N          5.34947        5.03273        5.28518
N          6.47321        7.69700        4.68616
O          3.48577        7.99976        7.80715
P          4.35796        7.43857        6.53695
Ni         6.27992        6.55225        6.37125
H          5.79103        5.88073        7.52449
C          8.17908        6.08150        7.05717
C          7.67577        7.21262        7.69812
H          8.04996        5.06851        7.45082
H          7.11925        7.19635        8.63846
C          9.44728        7.97966        6.23640
H         10.46145        8.35887        6.42482
H          9.16070        8.37570        5.25258
C          8.45321        8.44570        7.31777
H          8.97411        8.80955        8.22053
H          7.80755        9.27536        6.99009
C          9.40977        6.43758        6.25457
H          9.45301        5.98542        5.24889
H         10.28738        6.02843        6.78521
C          5.87128        7.15816       12.07005
C          6.06313       11.71504        9.77762
C          5.43542        7.78513       13.40226
H          5.73992        7.14290       14.24305
H          5.88852        8.77498       13.55956
H          4.34216        7.90492       13.44229
C          7.40088        7.01802       12.03906
H          7.73639        6.56615       11.09206
H          7.90533        7.98952       12.14652
H          7.74245        6.37207       12.86266
C          5.25528        5.76304       11.96471
H          4.15571        5.79712       11.99798
H          5.55912        5.24904       11.03936
H          5.59141        5.14430       12.80976
C          6.84016       11.93610        8.47145
H          6.22045       11.73874        7.58340
H          7.18967       12.97818        8.40724
H          7.72163       11.27905        8.42325
C          4.85197       12.65819        9.82206
H          4.17284       12.49355        8.97203
H          4.27393       12.51284       10.74705
H          5.18353       13.70755        9.78713
C          6.98584       12.05161       10.94922
H          6.47395       11.94696       11.91761
H          7.88320       11.41410       10.96147
H          7.32362       13.09528       10.86720
84
EXTRA ESI - TS_I_II_tN' - TS for the C-H bond formation     
C          5.85966        3.96025        4.49754
H          6.95104        3.91042        4.56175
C          5.14768        2.96686        3.79243
H          5.69179        2.16148        3.29691
C          3.77575        3.03084        3.76585
H          3.18621        2.27209        3.24504
C          3.11363        4.09291        4.42906
C          1.70220        4.22042        4.46578
H          1.09315        3.46963        3.95665
C          1.10726        5.26564        5.13460
H          0.01910        5.34773        5.16756
C          1.89863        6.24199        5.77678
H          1.41742        7.06759        6.30676
C          3.27558        6.15698        5.74929
C          3.91702        5.06628        5.08958
C          7.45075        7.44518        3.76159
H          8.10772        6.58554        3.89857
C          7.63037        8.30239        2.65738
H          8.42882        8.09440        1.94391
C          6.81182        9.39736        2.52254
H          6.94521       10.10433        1.69992
C          5.76150        9.59369        3.45165
C          4.83559       10.66463        3.36972
H          4.95687       11.40482        2.57544
C          3.79532       10.76585        4.26633
H          3.08846       11.59476        4.19304
C          3.61529        9.78204        5.26298
H          2.76019        9.84161        5.94141
C          4.51111        8.73986        5.37999
C          5.62618        8.65011        4.50747
C          4.35121        8.42140        8.84518
C          4.72415        7.59972        9.90479
H          4.36889        6.56987        9.91311
C          5.54102        8.11024       10.91329
C          5.95529        9.45008       10.81442
H          6.59663        9.85140       11.59821
C          5.58367       10.28106        9.75791
C          4.75942        9.74084        8.75832
H          4.44039       10.34233        7.90692
N          5.27959        4.96729        5.11449
N          6.52453        7.62757        4.68271
O          3.56929        7.87409        7.82427
P          4.40665        7.33340        6.52307
Ni         6.29935        6.43709        6.32608
H          5.73506        5.74855        7.43009
C          8.27278        5.93524        6.79631
C          7.66268        6.56300        7.87873
H          8.32560        4.84571        6.69697
H          7.21893        6.03067        8.72156
C          9.00412        8.22740        6.80452
H          9.88412        8.86294        6.97613
H          8.36729        8.75336        6.07708
C          8.20772        7.95119        8.08534
H          8.86917        7.91927        8.97074
H          7.43208        8.69879        8.30763
C          9.37507        6.83454        6.27503
H          9.55022        6.81074        5.18976
H         10.32176        6.48859        6.72992
C          6.00041        7.26281       12.10070
C          6.05016       11.73223        9.63266
C          5.49676        7.90656       13.40087
H          5.81509        7.31049       14.27008
H          5.89013        8.92510       13.53322
H          4.39791        7.96599       13.41077
C          7.53516        7.20478       12.11336
H          7.92074        6.74151       11.19164
H          7.98471        8.20468       12.20127
H          7.88763        6.60517       12.96673
C          5.46295        5.83359       12.02592
H          4.36279        5.80781       12.03819
H          5.81102        5.30999       11.12151
H          5.81569        5.25780       12.89417
C          6.85354       11.88643        8.33169
H          6.25500       11.62676        7.44501
H          7.19153       12.92755        8.21248
H          7.74465       11.23962        8.33906
C          4.82317       12.65446        9.59271
H          4.16847       12.43144        8.73687
H          4.22379       12.55247       10.50993
H          5.13825       13.70581        9.50546
C          6.93792       12.15385       10.80335
H          6.40740       12.08359       11.76487
H          7.85154       11.54331       10.86656
H          7.24967       13.20090       10.67465
84
EXTRA ESI - II_tN' - Ni-Alkyl post TS. Agostic interaction     
C          5.10563        4.87479        2.92754
H          6.03038        5.20891        2.44396
C          4.32452        3.85826        2.32842
H          4.64617        3.41427        1.38475
C          3.17117        3.44600        2.95429
H          2.54557        2.66067        2.52224
C          2.79238        4.05094        4.17784
C          1.62959        3.70993        4.91605
H          0.96742        2.93037        4.53140
C          1.33904        4.34886        6.10053
H          0.44305        4.07602        6.66180
C          2.18838        5.36169        6.60562
H          1.95371        5.86264        7.54714
C          3.31937        5.71692        5.90222
C          3.64899        5.06606        4.68435
C          7.81831        8.74336        4.52599
H          8.74780        8.25859        4.82209
C          7.84909        9.82059        3.62189
H          8.80892       10.15241        3.22434
C          6.67118       10.43273        3.27090
H          6.65767       11.27975        2.58051
C          5.45571        9.95473        3.81393
C          4.19787       10.53292        3.50485
H          4.16769       11.38365        2.82013
C          3.03887       10.03518        4.05398
H          2.07613       10.48854        3.81015
C          3.09094        8.93198        4.93248
H          2.16786        8.53454        5.36276
C          4.29766        8.34872        5.25508
C          5.50774        8.85098        4.71133
C          4.59370        8.16574        8.72080
C          4.83624        7.61228        9.97597
H          4.39453        6.64375       10.20746
C          5.62221        8.30788       10.89579
C          6.15919        9.54745       10.50626
H          6.78048       10.08836       11.21884
C          5.93042       10.10656        9.24941
C          5.11914        9.39515        8.35342
H          4.87861        9.80441        7.37193
N          4.78445        5.45851        4.05906
N          6.70494        8.27053        5.06418
O          3.80775        7.44914        7.83169
P          4.50945        6.96659        6.41481
Ni         6.68884        6.82411        6.32393
H          6.65407        5.63356        7.36451
C          8.54843        6.45782        6.55053
C          7.86885        5.51512        7.45214
H          9.01337        6.07293        5.63341
H          7.92483        4.44446        7.21038
C          8.58321        7.40217        8.74630
H          9.18703        7.77383        9.58598
H          7.66558        8.01433        8.71049
C          8.20469        5.92865        8.88568
H          9.07178        5.33209        9.21403
H          7.38745        5.75195        9.60005
C          9.30283        7.46577        7.39800
H          9.32614        8.48269        6.97358
H         10.35725        7.14930        7.50383
C          5.90608        7.77002       12.29973
C          6.52954       11.44158        8.80465
C          5.30251        8.73910       13.32776
H          5.48498        8.37314       14.35007
H          5.74218        9.74437       13.24894
H          4.21519        8.83518       13.18755
C          7.42276        7.66895       12.51693
H          7.88020        6.96839       11.80170
H          7.92377        8.64169       12.40528
H          7.63628        7.30178       13.53252
C          5.29558        6.38554       12.51777
H          4.19947        6.39901       12.42075
H          5.69714        5.64395       11.80928
H          5.53085        6.03157       13.53224
C          7.40278       11.20474        7.56249
H          6.82006       10.78951        6.72620
H          7.84914       12.15178        7.22143
H          8.22114       10.50287        7.78581
C          5.39417       12.41404        8.45484
H          4.76457       12.03372        7.63617
H          4.74391       12.58855        9.32513
H          5.80624       13.38414        8.13628
C          7.39634       12.07377        9.89311
H          6.81583       12.29076       10.80224
H          8.24327       11.42756       10.17008
H          7.81138       13.02642        9.53210
84
EXTRA ESI - I_tP - Coordination of the cyclopentene      
H          3.12373       -0.55691       -1.58255
C          1.74349       -2.82274       -1.92417
H          2.80527       -2.78435       -1.67439
C          1.18909       -3.98723       -2.49049
H          1.83218       -4.84923       -2.67266
C         -0.14755       -4.00618       -2.80767
H         -0.60910       -4.88847       -3.25807
C         -0.93950       -2.86615       -2.53283
C         -2.33214       -2.80773       -2.79062
H         -2.81882       -3.67349       -3.24584
C         -3.06242       -1.68809       -2.46165
H         -4.13586       -1.65614       -2.65792
C         -2.43200       -0.58421       -1.84959
H         -3.02526        0.28457       -1.55293
C         -1.07509       -0.60169       -1.60158
C         -0.30008       -1.73729       -1.94687
C          2.51470        1.25388       -3.71892
H          3.26438        0.45865       -3.70387
C          2.54791        2.24472       -4.72161
H          3.31763        2.19911       -5.49341
C          1.62170        3.26062       -4.69124
H          1.63318        4.05663       -5.44005
C          0.63963        3.27239       -3.67209
C         -0.35216        4.27931       -3.54298
H         -0.36476        5.10087       -4.26302
C         -1.27765        4.22748       -2.52591
H         -2.02825        5.01454       -2.42965
C         -1.27476        3.15437       -1.60523
H         -2.01701        3.10950       -0.80518
C         -0.32785        2.15963       -1.71233
C          0.66479        2.21176       -2.72577
C         -1.35218        0.28483        1.65537
C         -0.97561       -1.05216        1.63749
H         -0.58773       -1.50252        0.72426
C         -1.08407       -1.82832        2.79516
C         -1.58190       -1.21982        3.95082
H         -1.67167       -1.81068        4.85891
C         -1.96689        0.12822        3.98092
C         -1.84682        0.88012        2.80731
H         -2.12081        1.93560        2.77179
N          1.04084       -1.73118       -1.67057
N          1.61616        1.23230       -2.75304
O         -1.23677        1.08634        0.53086
P         -0.18554        0.69236       -0.67669
Ni         1.91539       -0.02836       -1.02994
C          1.80493        1.84109        1.77963
C          2.64816        2.40429        0.62188
C          3.21302        1.18772       -0.06683
C          3.00138        0.03987        0.69982
C          2.27178        0.38701        1.97307
H          0.73554        1.87846        1.53596
H          3.49895        3.00109        0.99620
H          2.08237        3.07218       -0.04792
H          4.03371        1.28968       -0.78233
H          3.63308       -0.85083        0.64518
H          3.00538        0.31043        2.79620
H          1.45310       -0.30179        2.22624
H          1.91657        2.43329        2.69856
C         -0.64017       -3.29157        2.73791
C         -2.48567        0.80551        5.25131
C         -0.87644       -4.01472        4.06331
H         -1.94099       -4.01732        4.34191
H         -0.55258       -5.06274        3.98011
H         -0.30595       -3.55767        4.88574
C         -1.42720       -4.01767        1.63621
H         -2.50912       -3.97954        1.83393
H         -1.25187       -3.57462        0.64342
H         -1.12561       -5.07554        1.58618
C          0.86046       -3.34265        2.41088
H          1.08639       -2.85980        1.44701
H          1.45063       -2.83412        3.18854
H          1.20463       -4.38714        2.35226
C         -2.58484       -0.16925        6.42513
H         -3.27556       -0.99938        6.21259
H         -1.60508       -0.59332        6.69237
H         -2.96638        0.35858        7.31153
C         -1.51995        1.93587        5.63797
H         -0.50970        1.54190        5.82773
H         -1.44276        2.69755        4.84773
H         -1.86786        2.43842        6.55375
C         -3.88130        1.38653        4.98337
H         -3.86754        2.13716        4.17935
H         -4.58976        0.59514        4.69490
H         -4.26912        1.87810        5.88897
84
EXTRA ESI - TS_I_II_tP - TS for the C-H bond formation     
H          8.12766        6.73556        6.38110
C          6.59715        4.57505        6.22473
H          7.68096        4.55844        6.34922
C          5.91752        3.42890        5.77039
H          6.48728        2.52548        5.54940
C          4.55422        3.47945        5.60806
H          3.99550        2.61219        5.24761
C          3.86356        4.67142        5.92956
C          2.45465        4.79776        5.83598
H          1.87468        3.94573        5.47372
C          1.82585        5.96411        6.20779
H          0.73960        6.04807        6.13891
C          2.58048        7.05105        6.69719
H          2.07173        7.96225        7.02233
C          3.95403        6.96589        6.78591
C          4.62479        5.77919        6.39705
C          7.11590        8.46900        4.00977
H          7.77212        7.59884        3.91418
C          7.05981        9.43533        2.98160
H          7.66424        9.29997        2.08335
C          6.25532       10.53928        3.14336
H          6.20278       11.31450        2.37465
C          5.48454       10.66996        4.32401
C          4.62458       11.76550        4.59715
H          4.54592       12.57090        3.86307
C          3.90298       11.81587        5.76810
H          3.25167       12.66836        5.97114
C          3.98645       10.76685        6.71379
H          3.40456       10.80612        7.63718
C          4.81006        9.69009        6.47116
C          5.59086        9.63037        5.28676
C          3.92027        7.87618        9.89921
C          4.38166        6.56527        9.91935
H          5.00917        6.19161        9.10847
C          4.05308        5.72238       10.98486
C          3.26498        6.24079       12.01639
H          3.00228        5.59634       12.85131
C          2.79970        7.56320       12.01119
C          3.13842        8.38171       10.92869
H          2.80650        9.41932       10.86795
N          5.99046        5.71541        6.51615
N          6.41556        8.55996        5.12118
O          4.21412        8.73905        8.85858
P          5.02954        8.23902        7.51694
Ni         6.99723        7.35313        6.99986
C          7.50582        8.47659       10.03244
C          7.62428        9.57573        8.96706
C          8.14640        8.85083        7.74721
C          8.71741        7.63537        8.12981
C          8.50934        7.39603        9.60562
H          6.49039        8.05872       10.04214
H          8.38768       10.32171        9.25541
H          6.69194       10.14008        8.81091
H          8.46279        9.39643        6.85266
H          9.57641        7.18790        7.62819
H          9.49034        7.53953       10.09473
H          8.18792        6.37448        9.85820
H          7.69494        8.85073       11.04804
C          4.54696        4.27477       10.95270
C          1.93924        8.13551       13.14000
C          4.17215        3.51085       12.22224
H          3.08189        3.45108       12.35735
H          4.55328        2.48055       12.16371
H          4.60595        3.97549       13.12048
C          3.91130        3.56731        9.74562
H          2.81336        3.56837        9.82179
H          4.18039        4.06034        8.79892
H          4.25081        2.52098        9.69031
C          6.07558        4.25688       10.80418
H          6.40090        4.72870        9.86400
H          6.56031        4.78952       11.63658
H          6.44664        3.22028       10.79964
C          1.66233        7.10299       14.23307
H          1.11652        6.22990       13.84456
H          2.58982        6.74898       14.70806
H          1.04147        7.55549       15.02033
C          2.67053        9.32906       13.77186
H          3.64266        9.02126       14.18622
H          2.85379       10.13203       13.04247
H          2.06936        9.75365       14.59068
C          0.59546        8.60114       12.56036
H          0.72513        9.38189       11.79607
H          0.05357        7.76196       12.09783
H         -0.03904        9.01875       13.35742
84
EXTRA ESI - II_tP - Ni-Alkyl post TS. Agostic interaction  
H          2.90666       -0.70049        0.16211
C          1.69302       -2.90079       -1.37491
H          2.63972       -2.86117       -0.83056
C          1.33485       -4.07081       -2.06978
H          2.01028       -4.92702       -2.05854
C          0.13742       -4.10487       -2.74381
H         -0.17544       -4.99728       -3.29158
C         -0.70432       -2.96759       -2.72292
C         -1.96157       -2.92097       -3.37850
H         -2.29572       -3.79915       -3.93583
C         -2.74852       -1.79451       -3.31152
H         -3.71578       -1.77078       -3.81724
C         -2.31299       -0.66417       -2.58498
H         -2.94655        0.22503       -2.53123
C         -1.09435       -0.67440       -1.94220
C         -0.26500       -1.82571       -1.99816
C          1.94248        1.27630       -4.23689
H          2.59817        0.41263       -4.39452
C          2.01071        2.38162       -5.11761
H          2.71523        2.36684       -5.95096
C          1.18430        3.45932       -4.90051
H          1.21171        4.33188       -5.55829
C          0.28537        3.43376       -3.80614
C         -0.61149        4.48440       -3.48280
H         -0.62577        5.38004       -4.10874
C         -1.45100        4.38029       -2.39665
H         -2.13534        5.19615       -2.15543
C         -1.44001        3.22410       -1.58162
H         -2.10401        3.14945       -0.71822
C         -0.58389        2.18557       -1.87973
C          0.29837        2.26984       -2.98979
C         -1.52629        0.24938        1.42897
C         -1.20083       -1.10236        1.44619
H         -1.01788       -1.62665        0.51091
C         -1.12831       -1.79114        2.66091
C         -1.41563       -1.08639        3.83462
H         -1.36225       -1.60806        4.78689
C         -1.76738        0.27010        3.82800
C         -1.82049        0.93521        2.59823
H         -2.07231        1.99475        2.53222
N          0.93622       -1.81593       -1.33245
N          1.12087        1.21760       -3.21415
O         -1.54680        0.96660        0.24607
P         -0.42158        0.67335       -0.92200
Ni         1.42852       -0.16491       -0.39562
C          1.90613        0.64355        2.69306
C          1.63497        1.83024        1.77096
C          2.15698        1.36261        0.42691
C          3.20372        0.32515        0.67434
C          3.24387        0.09654        2.19149
H          1.11097       -0.11041        2.56854
H          2.21562        2.71208        2.09993
H          0.57864        2.13523        1.75345
H          2.36090        2.13131       -0.33100
H          4.17694        0.48647        0.18843
H          4.07537        0.69484        2.59763
H          3.42849       -0.94981        2.47543
H          1.93099        0.91423        3.75808
C         -0.66143       -3.24851        2.66883
C         -2.06778        1.04956        5.10980
C         -1.01521       -3.95469        3.97903
H         -2.09808       -3.92526        4.17288
H         -0.70904       -5.01028        3.92973
H         -0.49937       -3.50916        4.84203
C         -1.29776       -4.03053        1.51174
H         -2.39644       -3.99205        1.56071
H         -0.98866       -3.64907        0.52635
H         -0.99115       -5.08647        1.55850
C          0.86700       -3.25027        2.49854
H          1.15819       -2.74948        1.56149
H          1.35663       -2.71975        3.32931
H          1.25474       -4.28115        2.47452
C         -1.95213        0.17461        6.35808
H         -2.66303       -0.66522        6.33846
H         -0.93707       -0.23270        6.48180
H         -2.17631        0.77501        7.25206
C         -1.06596        2.20727        5.23535
H         -0.03309        1.82982        5.28966
H         -1.12692        2.90089        4.38337
H         -1.26472        2.78637        6.15034
C         -3.49658        1.60728        5.03575
H         -3.63083        2.28357        4.17850
H         -4.23203        0.79396        4.94157
H         -3.73129        2.17601        5.94876
