184
Tbb-disilabenzene_B3PW91-6-31G(2d,p)-optimization
Si     1.110039     0.889670     0.264835
Si    -0.971999     0.878972    -0.534735
 C    -1.306794     2.638898    -0.904636
 C    -0.496421     3.709617    -0.530347
 H    -0.838660     4.684522    -0.875475
 C     0.735508     3.746053     0.165875
 C     1.510053     2.625322     0.451851
 H     2.461387     2.824252     0.945605
 C    -2.472870     3.008590    -1.752859
 C    -2.769779     2.300247    -2.925805
 H    -2.153779     1.445937    -3.191766
 C    -3.794829     2.704568    -3.776844
 H    -3.986866     2.144017    -4.687153
 C    -4.558661     3.828372    -3.473266
 H    -5.356660     4.145823    -4.137843
 C    -4.283698     4.542933    -2.309742
 H    -4.872880     5.419732    -2.055794
 C    -3.255923     4.138705    -1.464588
 H    -3.050102     4.707870    -0.563000
 C     1.232113     5.093487     0.563715
 C     0.341463     6.068638     1.037485
 H    -0.713100     5.824212     1.126386
 C     0.789331     7.326624     1.427240
 H     0.077467     8.058415     1.799373
 C     2.143218     7.643848     1.353112
 H     2.494461     8.626070     1.655709
 C     3.042299     6.686727     0.889068
 H     4.100821     6.921759     0.819155
 C     2.591427     5.429226     0.501830
 H     3.302817     4.701613     0.124821
 C     2.562846    -0.307190     0.388930
 C     2.655285    -1.293220     1.409213
 C     3.667296    -2.262069     1.336680
 H     3.712090    -2.999473     2.129031
 C     4.605970    -2.297192     0.311641
 C     4.552610    -1.269942    -0.632569
 H     5.302093    -1.232746    -1.415776
 C     3.583464    -0.260099    -0.614210
 C     1.771789    -1.310278     2.638680
 H     0.893488    -0.669332     2.455214
Si     1.040873    -3.005152     3.175179
 C     0.659667    -4.142589     1.724357
 H     1.524350    -4.316978     1.078763
 H    -0.150905    -3.739913     1.109609
 H     0.328533    -5.111920     2.115875
 C    -0.600899    -2.703760     4.046838
 H    -1.001650    -3.655129     4.415916
 H    -1.330032    -2.292346     3.340878
 H    -0.527804    -2.021495     4.897268
 C     2.157713    -3.992107     4.340785
 H     1.630287    -4.910163     4.626718
 H     2.402225    -3.455465     5.261831
 H     3.098471    -4.295766     3.869521
Si     2.683061    -0.407094     4.081414
 C     2.905485     1.410794     3.658790
 H     3.381198     1.928368     4.500123
 H     1.951080     1.905656     3.455010
 H     3.550054     1.537599     2.784568
 C     1.703857    -0.476849     5.694426
 H     1.572923    -1.488667     6.088197
 H     0.714103    -0.025328     5.578356
 H     2.242654     0.104609     6.452060
 C     4.400272    -1.119341     4.395157
 H     5.036475    -1.029794     3.509815
 H     4.384427    -2.170285     4.696940
 H     4.873673    -0.549476     5.203626
 C     5.680011    -3.387074     0.212361
 C     5.516491    -4.138243    -1.122459
 H     6.281631    -4.917555    -1.217789
 H     5.614102    -3.467257    -1.980819
 H     4.534561    -4.619253    -1.183752
 C     7.079313    -2.745904     0.265728
 H     7.220382    -2.184189     1.195038
 H     7.245867    -2.060856    -0.570527
 H     7.854008    -3.519931     0.216856
 C     5.582455    -4.408875     1.351990
 H     5.731585    -3.943591     2.332212
 H     6.358887    -5.171680     1.229601
 H     4.615269    -4.922610     1.358146
 C     3.751452     0.876631    -1.610505
 H     2.978151     1.637571    -1.419322
Si     3.472717     0.466063    -3.463782
 C     1.627986     0.512079    -3.838797
 H     1.214983     1.502737    -3.620136
 H     1.064818    -0.213750    -3.247720
 H     1.451734     0.301226    -4.900146
 C     4.170408    -1.211316    -3.966533
 H     3.914532    -1.404810    -5.014859
 H     3.760519    -2.027431    -3.364969
 H     5.262260    -1.244026    -3.885237
 C     4.232830     1.755665    -4.614489
 H     5.322975     1.816139    -4.550703
 H     3.823700     2.754676    -4.435164
 H     3.980022     1.479722    -5.645407
Si     5.369899     1.845131    -1.245671
 C     6.928918     1.047233    -1.956714
 H     7.764230     1.749890    -1.850359
 H     6.841078     0.803834    -3.020108
 H     7.206680     0.135007    -1.420493
 C     5.260465     3.598955    -1.940006
 H     4.256764     4.025433    -1.845683
 H     5.544354     3.646046    -2.994358
 H     5.948806     4.247231    -1.385203
 C     5.624418     1.988714     0.616238
 H     6.593446     2.457838     0.823001
 H     5.612499     1.009397     1.103535
 H     4.854256     2.610604     1.084198
 C    -2.355565    -0.395510    -0.345190
 C    -2.398679    -1.583493    -1.131151
 C    -3.214222    -2.649284    -0.717142
 H    -3.220994    -3.542064    -1.330268
 C    -4.019789    -2.588072     0.414235
 C    -4.054769    -1.373414     1.102296
 H    -4.728285    -1.261970     1.945242
 C    -3.282566    -0.262473     0.742619
 C    -1.714878    -1.737833    -2.477073
 H    -1.133934    -0.823339    -2.689244
Si    -3.020748    -1.794189    -3.902476
 C    -4.624643    -0.956917    -3.401035
 H    -4.472793     0.063095    -3.041871
 H    -5.123583    -1.519547    -2.606685
 H    -5.302558    -0.918562    -4.262090
 C    -3.516052    -3.543720    -4.422387
 H    -4.241604    -3.464580    -5.241100
 H    -4.010055    -4.083616    -3.607611
 H    -2.683791    -4.155834    -4.779245
 C    -2.315939    -0.910497    -5.414088
 H    -1.438134    -1.420090    -5.820521
 H    -2.024158     0.119856    -5.185259
 H    -3.073611    -0.872076    -6.205346
Si    -0.422968    -3.147031    -2.636460
 C    -1.051633    -4.852379    -2.127371
 H    -0.268042    -5.583857    -2.360242
 H    -1.959897    -5.167818    -2.648008
 H    -1.234184    -4.907375    -1.049953
 C     0.218696    -3.266982    -4.409332
 H     0.609887    -2.306803    -4.760184
 H    -0.524633    -3.616238    -5.130893
 H     1.050409    -3.981609    -4.424734
 C     1.066932    -2.771406    -1.567402
 H     0.789900    -2.511272    -0.544546
 H     1.651625    -1.940235    -1.967116
 H     1.726232    -3.645293    -1.519140
 C    -4.887887    -3.763577     0.878513
 C    -3.576547     1.041213     1.470967
 H    -2.969118     1.847291     1.030351
Si    -3.126630     1.123393     3.330019
 C    -3.766661     2.710844     4.126522
 H    -4.855325     2.736581     4.226638
 H    -3.451747     3.604829     3.579247
 H    -3.343711     2.778117     5.136066
 C    -1.261120     1.171889     3.543613
 H    -1.015759     1.354854     4.596191
 H    -0.806118     1.966553     2.944175
 H    -0.803090     0.224805     3.249774
 C    -3.798010    -0.316451     4.346652
 H    -3.513264    -0.167234     5.395096
 H    -3.384075    -1.277490     4.029604
 H    -4.889539    -0.385567     4.311086
Si    -5.389284     1.622052     1.128321
 C    -5.886731     1.203815    -0.631025
 H    -6.914738     1.538872    -0.811938
 H    -5.843466     0.128600    -0.819878
 H    -5.238513     1.706416    -1.354772
 C    -6.676310     0.850563     2.280438
 H    -7.660718     1.246339     2.001828
 H    -6.512896     1.102685     3.332785
 H    -6.733247    -0.238631     2.195571
 C    -5.558564     3.491884     1.333643
 H    -4.748806     4.032700     0.838015
 H    -5.596006     3.811559     2.377512
 H    -6.496090     3.804647     0.858450
 C    -4.537027    -4.111907     2.336980
 H    -3.485468    -4.402699     2.429007
 H    -4.711714    -3.267846     3.010519
 H    -5.152386    -4.949219     2.686235
 C    -6.374735    -3.369890     0.793301
 H    -6.653901    -3.108852    -0.232928
 H    -7.008843    -4.204033     1.115536
 H    -6.605654    -2.511947     1.431271
 C    -4.677713    -5.019488     0.023403
 H    -4.970558    -4.859095    -1.019694
 H    -3.635665    -5.355048     0.038086
 H    -5.294359    -5.836695     0.412940
164
Tbb_1,2-disilabenzene_B3PW91-D3(BJ)-6-311G(3d,p)-optimization
Si    -0.464389     1.001245     1.308435
 C    -0.603796     1.400514     3.059824
 H    -1.030697     2.380726     3.268911
 C    -0.301445     0.636962     4.164988
 H    -0.522178     1.058701     5.143868
Si    -4.069572     2.257940    -0.410927
Si    -2.454961     1.338152    -3.042465
Si     1.127121     4.851215     2.980745
Si     3.208080     3.310687     1.053711
 C    -5.473334     1.119780    -0.913312
 H    -5.322178     0.108772    -0.532626
 H    -5.594678     1.060389    -1.997207
 H    -6.411744     1.496472    -0.494881
 C    -4.522460     4.009285    -0.905900
 H    -5.487121     4.268060    -0.457912
 H    -4.614622     4.129821    -1.987013
 H    -3.781074     4.724395    -0.543528
 C    -3.886006     2.231620     1.452444
 H    -3.112136     2.937269     1.765847
 H    -3.606821     1.244104     1.827883
 H    -4.822983     2.524825     1.935898
 C    -2.993305    -0.438616    -3.293514
 H    -3.032354    -0.669909    -4.362236
 H    -3.984712    -0.619403    -2.872062
 H    -2.301131    -1.142335    -2.827112
 C    -0.734856     1.593659    -3.742069
 H     0.020518     1.144068    -3.095587
 H    -0.498627     2.655995    -3.827966
 H    -0.647190     1.138327    -4.732052
 C    -3.633741     2.429426    -4.020263
 H    -3.361057     3.486538    -3.974484
 H    -4.669111     2.334629    -3.685652
 H    -3.598876     2.129648    -5.072715
 C     1.577107     4.136773     4.653897
 H     1.314065     4.831313     5.457187
 H     2.646710     3.927405     4.728128
 H     1.042327     3.198868     4.823978
 C    -0.685141     5.335317     2.971930
 H    -1.336132     4.487476     3.198086
 H    -0.981158     5.726011     1.995542
 H    -0.873514     6.109388     3.722048
 C     2.129876     6.415349     2.698474
 H     1.888427     6.889006     1.743213
 H     3.205526     6.222890     2.717529
 H     1.909106     7.139952     3.488439
 C     4.374677     3.155488     2.513610
 H     4.029343     2.382474     3.205803
 H     4.465965     4.091754     3.070437
 H     5.375377     2.874898     2.171160
 C     3.217757     1.720884     0.074179
 H     4.140975     1.599125    -0.494877
 H     2.383997     1.720121    -0.631673
 H     3.088939     0.859560     0.734071
 C     3.784603     4.695997    -0.070371
 H     4.833622     4.531877    -0.336685
 H     3.709542     5.679098     0.399197
 H     3.205916     4.712325    -0.996776
 C    -2.418857     1.717510    -1.182645
 H    -2.192442     0.754956    -0.699907
 C     1.442508     3.519237     1.674963
 H     1.291738     2.586700     2.233719
 C    -0.445884     2.534078     0.228300
 C    -1.367811     2.726655    -0.820552
 C    -1.354878     3.927939    -1.535647
 H    -2.084609     4.055654    -2.322236
 C    -0.459091     4.947570    -1.262332
 C     0.442391     4.746472    -0.222530
 H     1.149104     5.528125     0.029756
 C     0.464389     3.581720     0.539258
 C    -0.447099     6.262848    -2.031940
 C    -1.486622     6.284343    -3.152537
 H    -1.306706     5.491586    -3.883763
 H    -1.438567     7.240560    -3.680080
 H    -2.501867     6.170329    -2.763618
 C     0.942167     6.474345    -2.649229
 H     1.719641     6.514614    -1.883702
 H     0.970221     7.415115    -3.206966
 H     1.188608     5.660472    -3.336304
 C    -0.755710     7.409267    -1.057930
 H    -1.742867     7.278248    -0.606975
 H    -0.743130     8.368843    -1.583386
 H    -0.021801     7.457089    -0.250280
Si     0.464389    -1.001245     1.308435
 C     0.603796    -1.400514     3.059824
 H     1.030697    -2.380726     3.268911
 C     0.301445    -0.636962     4.164988
 H     0.522178    -1.058701     5.143868
Si     4.069572    -2.257940    -0.410927
Si     2.454961    -1.338152    -3.042465
Si    -1.127121    -4.851215     2.980745
Si    -3.208080    -3.310687     1.053711
 C     5.473334    -1.119780    -0.913312
 H     5.322178    -0.108772    -0.532626
 H     5.594678    -1.060389    -1.997207
 H     6.411744    -1.496472    -0.494881
 C     4.522460    -4.009285    -0.905900
 H     5.487121    -4.268060    -0.457912
 H     4.614622    -4.129821    -1.987013
 H     3.781074    -4.724395    -0.543528
 C     3.886006    -2.231620     1.452444
 H     3.112136    -2.937269     1.765847
 H     3.606821    -1.244104     1.827883
 H     4.822983    -2.524825     1.935898
 C     2.993305     0.438616    -3.293514
 H     3.032354     0.669909    -4.362236
 H     3.984712     0.619403    -2.872062
 H     2.301131     1.142335    -2.827112
 C     0.734856    -1.593659    -3.742069
 H    -0.020518    -1.144068    -3.095587
 H     0.498627    -2.655995    -3.827966
 H     0.647190    -1.138327    -4.732052
 C     3.633741    -2.429426    -4.020263
 H     3.361057    -3.486538    -3.974484
 H     4.669111    -2.334629    -3.685652
 H     3.598876    -2.129648    -5.072715
 C    -1.577107    -4.136773     4.653897
 H    -1.314065    -4.831313     5.457187
 H    -2.646710    -3.927405     4.728128
 H    -1.042327    -3.198868     4.823978
 C     0.685141    -5.335317     2.971930
 H     1.336132    -4.487476     3.198086
 H     0.981158    -5.726011     1.995542
 H     0.873514    -6.109388     3.722048
 C    -2.129876    -6.415349     2.698474
 H    -1.888427    -6.889006     1.743213
 H    -3.205526    -6.222890     2.717529
 H    -1.909106    -7.139952     3.488439
 C    -4.374677    -3.155488     2.513610
 H    -4.029343    -2.382474     3.205803
 H    -4.465965    -4.091754     3.070437
 H    -5.375377    -2.874898     2.171160
 C    -3.217757    -1.720884     0.074179
 H    -4.140975    -1.599125    -0.494877
 H    -2.383997    -1.720121    -0.631673
 H    -3.088939    -0.859560     0.734071
 C    -3.784603    -4.695997    -0.070371
 H    -4.833622    -4.531877    -0.336685
 H    -3.709542    -5.679098     0.399197
 H    -3.205916    -4.712325    -0.996776
 C     2.418857    -1.717510    -1.182645
 H     2.192442    -0.754956    -0.699907
 C    -1.442508    -3.519237     1.674963
 H    -1.291738    -2.586700     2.233719
 C     0.445884    -2.534078     0.228300
 C     1.367811    -2.726655    -0.820552
 C     1.354878    -3.927939    -1.535647
 H     2.084609    -4.055654    -2.322236
 C     0.459091    -4.947570    -1.262332
 C    -0.442391    -4.746472    -0.222530
 H    -1.149104    -5.528125     0.029756
 C    -0.464389    -3.581720     0.539258
 C     0.447099    -6.262848    -2.031940
 C     1.486622    -6.284343    -3.152537
 H     1.306706    -5.491586    -3.883763
 H     1.438567    -7.240560    -3.680080
 H     2.501867    -6.170329    -2.763618
 C    -0.942167    -6.474345    -2.649229
 H    -1.719641    -6.514614    -1.883702
 H    -0.970221    -7.415115    -3.206966
 H    -1.188608    -5.660472    -3.336304
 C     0.755710    -7.409267    -1.057930
 H     1.742867    -7.278248    -0.606975
 H     0.743130    -8.368843    -1.583386
 H     0.021801    -7.457089    -0.250280
184
Tbb_3,5-diphenyl-1,2-disilabenzene_B3PW91-D3(BJ)-6-311G(3d,p)-optimization
Si     1.132993     0.943699     0.464793
Si    -0.821105     0.932280    -0.537262
 C    -1.176873     2.688978    -0.852638
 C    -0.381348     3.759885    -0.465744
 H    -0.718659     4.733969    -0.813233
 C     0.830784     3.785202     0.261942
 C     1.571741     2.665341     0.618987
 H     2.498765     2.866490     1.153460
 C    -2.357739     3.017068    -1.683908
 C    -2.644726     2.281938    -2.838454
 H    -1.994080     1.456684    -3.106650
 C    -3.712695     2.616875    -3.657281
 H    -3.903871     2.036992    -4.553146
 C    -4.531483     3.691059    -3.331295
 H    -5.370323     3.951699    -3.966989
 C    -4.267776     4.425031    -2.181420
 H    -4.905430     5.259967    -1.911067
 C    -3.192674     4.093721    -1.370639
 H    -2.997903     4.668280    -0.473043
 C     1.363863     5.122892     0.621416
 C     0.506158     6.155333     1.014098
 H    -0.560691     5.967550     1.066778
 C     1.001714     7.401782     1.368924
 H     0.316248     8.183080     1.680302
 C     2.368875     7.646878     1.337976
 H     2.756619     8.621559     1.613551
 C     3.234512     6.630705     0.952062
 H     4.303884     6.810337     0.915848
 C     2.736616     5.385242     0.600195
 H     3.421142     4.607454     0.284225
 C     2.493333    -0.329135     0.538384
 C     2.412967    -1.423540     1.423626
 C     3.320615    -2.475320     1.297049
 H     3.239200    -3.303861     1.985960
 C     4.312797    -2.476333     0.328356
 C     4.410877    -1.365081    -0.505054
 H     5.187555    -1.335203    -1.258089
 C     3.532024    -0.287667    -0.426992
 C     1.417258    -1.453267     2.543559
 H     0.634295    -0.709399     2.328836
Si     0.458264    -3.059808     2.839966
 C     0.006714    -3.938702     1.252521
 H     0.874439    -4.177657     0.635872
 H    -0.684615    -3.333350     0.660721
 H    -0.502799    -4.875646     1.500281
 C    -1.156757    -2.593168     3.657703
 H    -1.708395    -3.487887     3.958964
 H    -1.773938    -2.055808     2.932202
 H    -1.031157    -1.961678     4.537347
 C     1.387917    -4.285459     3.921430
 H     0.748236    -5.155371     4.101123
 H     1.658908    -3.868839     4.893584
 H     2.303022    -4.648183     3.445703
Si     2.293061    -0.761043     4.092713
 C     2.687131     1.041108     3.783933
 H     3.201053     1.475089     4.647046
 H     1.781949     1.624309     3.599902
 H     3.341878     1.146639     2.916403
 C     1.230459    -0.889129     5.634321
 H     0.981098    -1.920167     5.893269
 H     0.299358    -0.330410     5.525516
 H     1.780037    -0.458310     6.477238
 C     3.900123    -1.676579     4.393159
 H     4.586489    -1.542904     3.554573
 H     3.746625    -2.748033     4.538298
 H     4.382060    -1.281621     5.292919
 C     5.280947    -3.641481     0.151611
 C     5.089074    -4.232452    -1.252378
 H     5.779486    -5.066050    -1.412152
 H     5.271191    -3.486982    -2.028903
 H     4.069051    -4.605401    -1.378025
 C     6.721742    -3.134532     0.302710
 H     6.872696    -2.684685     1.287446
 H     6.964751    -2.383780    -0.451888
 H     7.428570    -3.961968     0.190792
 C     5.048183    -4.747513     1.180775
 H     5.187680    -4.383023     2.202072
 H     5.762487    -5.558334     1.015701
 H     4.042843    -5.169309     1.099675
 C     3.749134     0.887825    -1.342080
 H     3.010023     1.665142    -1.102241
Si     3.437795     0.575566    -3.188326
 C     1.620087     0.870901    -3.549291
 H     1.345802     1.896657    -3.286466
 H     0.968141     0.214072    -2.973408
 H     1.409064     0.723360    -4.612936
 C     3.943588    -1.152909    -3.708959
 H     3.642161    -1.322492    -4.747001
 H     3.482517    -1.924325    -3.091203
 H     5.028855    -1.277742    -3.654410
 C     4.377697     1.784075    -4.275027
 H     5.461182     1.709135    -4.158108
 H     4.084658     2.817799    -4.079450
 H     4.141967     1.566501    -5.321761
Si     5.371897     1.750753    -0.887038
 C     6.889511     0.837222    -1.511264
 H     7.776300     1.467138    -1.390263
 H     6.812212     0.572557    -2.568857
 H     7.057240    -0.079233    -0.941293
 C     5.376356     3.502065    -1.569336
 H     4.370743     3.929277    -1.598974
 H     5.783590     3.547394    -2.580641
 H     5.992232     4.146303    -0.934462
 C     5.477035     1.837014     0.982794
 H     6.428711     2.277690     1.294737
 H     5.400763     0.840113     1.423431
 H     4.674957     2.450504     1.401241
 C    -2.190327    -0.331865    -0.388247
 C    -2.237238    -1.469350    -1.224834
 C    -3.039593    -2.552875    -0.854870
 H    -3.059390    -3.414844    -1.507275
 C    -3.808829    -2.541286     0.298642
 C    -3.837277    -1.368188     1.051284
 H    -4.493225    -1.301813     1.910032
 C    -3.088213    -0.243117     0.714969
 C    -1.546823    -1.522254    -2.558204
 H    -1.011626    -0.571726    -2.714107
Si    -2.798162    -1.579963    -3.994063
 C    -4.443600    -0.876231    -3.467185
 H    -4.334967     0.095374    -2.988410
 H    -4.934574    -1.540681    -2.752791
 H    -5.102914    -0.762207    -4.333201
 C    -3.140564    -3.324855    -4.602400
 H    -3.864725    -3.276685    -5.422047
 H    -3.582943    -3.938440    -3.813126
 H    -2.252293    -3.839329    -4.973631
 C    -2.089010    -0.577237    -5.413940
 H    -1.151248    -1.004552    -5.774899
 H    -1.889352     0.456559    -5.120288
 H    -2.792114    -0.556559    -6.252045
Si    -0.179557    -2.827575    -2.711809
 C    -0.753447    -4.569579    -2.322507
 H     0.087889    -5.253053    -2.477877
 H    -1.574887    -4.903835    -2.957742
 H    -1.059828    -4.661595    -1.279306
 C     0.555899    -2.790928    -4.438776
 H     0.868519    -1.778458    -4.704802
 H    -0.123152    -3.154376    -5.212473
 H     1.448864    -3.423437    -4.456056
 C     1.150942    -2.341714    -1.517630
 H     0.733088    -2.149529    -0.531974
 H     1.632865    -1.421355    -1.840032
 H     1.929611    -3.099021    -1.404534
 C    -4.657260    -3.734447     0.723745
 C    -3.369649     1.054707     1.425962
 H    -2.744952     1.845275     0.985973
Si    -2.992833     1.182731     3.273782
 C    -3.628832     2.816351     3.945117
 H    -4.717118     2.895060     3.919971
 H    -3.215466     3.667847     3.399122
 H    -3.313715     2.908877     4.989364
 C    -1.143450     1.189974     3.534956
 H    -0.902258     1.430039     4.574484
 H    -0.660030     1.927065     2.888963
 H    -0.716195     0.215141     3.305993
 C    -3.768815    -0.184987     4.296347
 H    -3.487566    -0.044453     5.345079
 H    -3.427538    -1.175933     3.997260
 H    -4.859020    -0.165608     4.240861
Si    -5.144952     1.625244     1.011063
 C    -5.538707     1.138349    -0.743060
 H    -6.552263     1.451607    -1.009566
 H    -5.465127     0.057390    -0.872761
 H    -4.845636     1.612701    -1.438993
 C    -6.441953     0.844017     2.126228
 H    -7.430293     1.178444     1.794004
 H    -6.328948     1.143343     3.170567
 H    -6.433830    -0.246852     2.078277
 C    -5.302234     3.493030     1.203601
 H    -4.331611     3.984314     1.275166
 H    -5.874483     3.755699     2.096017
 H    -5.819553     3.907373     0.334911
 C    -4.225982    -4.177770     2.127883
 H    -3.177355    -4.483930     2.127974
 H    -4.339157    -3.371805     2.855704
 H    -4.833272    -5.024409     2.461730
 C    -6.134968    -3.319507     0.744739
 H    -6.451778    -2.968235    -0.240722
 H    -6.764428    -4.168580     1.027026
 H    -6.315184    -2.515283     1.460736
 C    -4.499548    -4.920688    -0.227660
 H    -4.836766    -4.675564    -1.238359
 H    -3.460750    -5.255699    -0.284348
 H    -5.103510    -5.759237     0.128753
150
INT-1a_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
 C     1.142797    -1.097766     4.555664
 C     1.552690    -0.703401     3.267990
 C     2.929446    -0.528881     3.041679
 C     3.860943    -0.747266     4.050783
 C     3.435998    -1.137295     5.319792
 C     2.071491    -1.309576     5.565662
 C     0.612154    -0.486414     2.177720
Si     0.918972     0.172087     0.411781
Si     2.815705     0.206789    -0.941893
 C     4.172648     1.369211    -0.298732
Si     5.564779     1.787234    -1.533435
 C     6.111419     0.299094    -2.557764
Si    -1.268952    -0.456329     0.384401
Si    -3.345036     0.126318    -0.534376
 C    -4.428723    -1.408389    -0.238483
Si    -4.551619    -1.900878     1.597966
 C    -6.319138    -2.456948     1.949076
 C    -0.752566    -0.720753     2.173587
 C    -2.840311     0.412651    -2.349903
 C    -3.994853     0.662149    -3.320421
 C    -4.266891     1.604155     0.229682
Si    -3.333675     3.089564     0.975456
 C    -3.603842     4.710596     0.047714
 C    -1.824689     1.555125    -2.451103
 C     1.989210     0.908184    -2.518097
 C     2.697983     0.624779    -3.842682
 C     3.471249    -1.561921    -1.202997
Si     2.066824    -2.821751    -1.499639
 C     1.146394    -3.312920     0.074005
 C     1.713238     2.403183    -2.329358
Si     4.811672    -2.352631    -0.096361
 C     4.141208    -3.520784     1.218356
 C     5.976720    -1.222430     0.878887
 C     5.955773    -3.341628    -1.227596
Si     3.824493     2.818265     0.893981
 C     5.025233     2.620443     2.336133
 C     2.118078     2.915930     1.678516
 C     4.086514     4.526229     0.136988
Si    -5.909325     2.154286    -0.551847
 C    -6.925684     3.010939     0.791067
 C    -7.000450     0.720549    -1.117546
 C    -5.766437     3.363893    -2.003418
Si    -4.157456    -2.934600    -1.331341
 C    -2.389701    -3.559192    -1.282346
 C    -4.581284    -2.649769    -3.147701
 C    -5.317885    -4.338465    -0.823928
 C     2.776960    -4.395272    -2.270368
 C     0.788855    -2.215406    -2.748527
 C     7.094887     2.323272    -0.562359
 C     5.241828     3.168337    -2.778994
 C    -1.470663     2.918567     1.101103
 C    -3.946917     3.309772     2.746151
 C    -3.339518    -3.262797     2.078336
 C    -4.243848    -0.509541     2.844208
 H    -1.311919    -1.074861     3.039667
 H     3.984304    -1.500856    -2.177368
 H     1.230001    -1.830698    -3.672489
 H     0.143105    -1.442233    -2.320273
 H     0.149811    -3.065023    -3.016571
 H     1.458854    -2.747526     0.954508
 H     1.290421    -4.377405     0.291849
 H     0.074971    -3.137723    -0.053102
 H     3.389461    -4.182926    -3.154169
 H     1.947956    -5.039503    -2.588670
 H     3.385710    -4.973011    -1.567652
 H     6.419173    -2.707404    -1.991419
 H     5.430786    -4.148694    -1.744814
 H     6.763909    -3.793123    -0.639381
 H     4.996096    -3.936325     1.766117
 H     3.573554    -4.359339     0.807070
 H     3.507713    -3.003226     1.944790
 H     6.562640    -0.539187     0.259412
 H     6.688452    -1.884868     1.388958
 H     5.477952    -0.640301     1.658146
 H     4.722039     0.698747     0.374985
 H     4.942310     4.108744    -2.312307
 H     4.494480     2.918061    -3.535495
 H     6.186703     3.350720    -3.307204
 H     5.326331    -0.084004    -3.214978
 H     6.462134    -0.526471    -1.934167
 H     6.949304     0.607982    -3.195234
 H     6.957418     3.287331    -0.062342
 H     7.941871     2.428563    -1.251395
 H     7.378930     1.590335     0.200642
 H     5.111043     4.700270    -0.204364
 H     3.865025     5.276579     0.905761
 H     3.408613     4.710342    -0.703345
 H     4.771789     1.730501     2.923242
 H     4.954378     3.482377     3.010385
 H     6.066992     2.530333     2.015178
 H     1.872986     2.049063     2.300029
 H     1.312921     3.052904     0.951955
 H     2.118264     3.794137     2.339064
 H     1.014671     0.407862    -2.568053
 H     2.894819    -0.443039    -3.984382
 H     3.655896     1.144192    -3.914594
 H     2.082681     0.960840    -4.688182
 H     1.125910     2.589401    -1.422067
 H     1.147982     2.810355    -3.178010
 H     2.639478     2.977635    -2.241019
 H    -4.650976     1.129466     1.143733
 H    -5.032003     3.433535     2.811281
 H    -3.480728     4.192437     3.200211
 H    -3.672349     2.442140     3.356826
 H    -4.652883     5.008794    -0.032661
 H    -3.184602     4.680588    -0.964052
 H    -3.076694     5.503747     0.592409
 H    -0.994870     2.761646     0.128934
 H    -1.161328     2.102126     1.760005
 H    -1.073716     3.851274     1.521895
 H    -4.733933     3.587076    -2.281881
 H    -6.245371     4.315445    -1.746340
 H    -6.276209     2.970098    -2.889504
 H    -6.482444     3.958741     1.112433
 H    -7.040416     2.376280     1.677633
 H    -7.930286     3.229737     0.408511
 H    -6.560697     0.129645    -1.926400
 H    -7.944601     1.135962    -1.492346
 H    -7.249871     0.044793    -0.291744
 H    -5.450710    -1.088500    -0.484684
 H    -3.323023     0.054274     2.668556
 H    -4.160233    -0.969114     3.837612
 H    -5.076201     0.201274     2.894140
 H    -6.622303    -3.324964     1.358203
 H    -7.022704    -1.643137     1.732956
 H    -6.432805    -2.714175     3.009087
 H    -2.302577    -2.968144     1.884588
 H    -3.520769    -4.207547     1.558603
 H    -3.431048    -3.456329     3.154215
 H    -6.367204    -4.030472    -0.901441
 H    -5.151333    -4.712602     0.189901
 H    -5.173755    -5.180439    -1.512286
 H    -1.697143    -2.800636    -1.657460
 H    -2.287466    -4.448769    -1.916344
 H    -2.068446    -3.825801    -0.272960
 H    -5.571750    -2.201404    -3.284546
 H    -4.596432    -3.626366    -3.647938
 H    -3.848067    -2.028242    -3.667915
 H    -2.330013    -0.517313    -2.644989
 H    -4.801522    -0.065614    -3.219952
 H    -3.643079     0.623025    -4.360350
 H    -4.422223     1.654197    -3.165348
 H    -0.944560     1.382270    -1.824341
 H    -2.269863     2.506809    -2.134266
 H    -1.477504     1.684196    -3.484879
 H     3.258506    -0.225072     2.050596
 H     4.920520    -0.617223     3.848934
 H     4.160575    -1.306408     6.111363
 H     1.732844    -1.612890     6.553003
 H     0.085084    -1.236363     4.759926
164
INT-1a..HCCPh-complex-1_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
 C    -1.935095     4.008530    -2.974395
 C    -0.945951     3.093192    -3.367654
 C     0.403273     3.391103    -3.114391
 C     0.749606     4.569573    -2.465959
 C    -0.239942     5.463685    -2.059060
 C    -1.580954     5.182894    -2.318329
 C    -1.317505     1.863731    -3.985063
 C    -0.648036     1.905544    -0.309329
 H    -1.141442     2.857657    -0.498304
 C    -1.647087     0.818967    -4.501630
Si    -1.219882     0.111906    -0.512245
Si    -3.096604    -0.770703     0.552716
 C    -2.324196    -2.082338     1.702215
 C    -1.662275    -3.194233     0.885887
Si     0.925056    -0.081928     0.225126
 C     0.685752     1.801011     0.009730
Si     2.886077    -1.330113     0.247056
 C     2.144721    -3.089511     0.219274
 C     1.565099    -3.397556    -1.162945
 C     3.678949    -0.960831     1.942851
Si     4.938551     0.448349     2.211667
 C     5.930282     1.054004     0.719070
 C     4.090933    -1.057641    -1.194821
Si     3.459260    -0.560806    -2.923092
 C     1.637216    -0.137628    -3.064685
 C    -4.364548    -1.547796    -0.629669
Si    -5.861236    -2.441036     0.118484
 C    -6.545852    -1.635159     1.683567
 C    -3.937893     0.673620     1.449276
Si    -3.188951     1.437365     3.016255
 C    -2.647233     0.204408     4.340126
 C     6.268062    -0.187163     3.395752
 C     4.198375     2.011081     2.956734
 C     3.760639    -1.857498    -4.260124
 C     4.407613     0.996697    -3.416684
 C    -5.584857    -4.269011     0.531646
 C    -7.264772    -2.308151    -1.139508
 C    -4.581940     2.406713     3.852610
 C    -1.700511     2.549031     2.745531
Si     2.414190    -0.956481     3.378117
 C     3.342249    -1.075856     5.021555
 C     1.256486    -2.447409     3.397878
 C     1.310084     0.577341     3.459850
Si     5.574967    -2.240560    -1.299925
 C     6.954864    -1.378289    -2.261376
 C     5.255948    -3.893995    -2.165399
 C     6.323304    -2.662448     0.380692
 C     3.055051    -4.211239     0.719549
Si    -3.806188    -2.360185    -2.266549
 C    -1.965129    -2.355652    -2.655498
 C    -4.645492    -1.409616    -3.662779
 C    -4.291583    -4.177387    -2.433410
Si    -4.627112     2.016249     0.274461
 C    -3.946826     3.761096     0.516709
 C    -4.384973     1.728397    -1.578111
 C    -6.490892     2.095657     0.555731
 C    -3.257400    -2.683658     2.753399
 H    -1.929179    -0.103808    -4.955231
 C     1.621976     2.909392     0.157359
 H     4.292357    -1.855430     2.141889
 H     1.773462    -3.405004     3.279915
 H     0.478743    -2.376239     2.632905
 H     0.750298    -2.462059     4.371808
 H     1.536634     1.333384     2.704571
 H     1.398090     1.059982     4.441418
 H     0.263398     0.289082     3.325500
 H     4.049823    -1.912775     5.034395
 H     2.616164    -1.243825     5.826692
 H     3.894141    -0.163205     5.266566
 H     6.741379    -1.101766     3.021228
 H     5.880068    -0.404046     4.393711
 H     7.055142     0.569391     3.502380
 H     5.006594     2.742411     3.079815
 H     3.747797     1.848655     3.940016
 H     3.446667     2.466290     2.306537
 H     6.536085     0.272751     0.253735
 H     6.621649     1.818028     1.097621
 H     5.325333     1.531301    -0.053876
 H     4.593131    -0.130214    -0.887961
 H     5.562450    -3.853756    -3.214914
 H     4.213082    -4.216565    -2.141667
 H     5.852034    -4.675710    -1.679428
 H     5.650395    -3.239705     1.020205
 H     6.638931    -1.775670     0.934512
 H     7.217048    -3.276093     0.209897
 H     6.689484    -1.211129    -3.310505
 H     7.859184    -1.998974    -2.246229
 H     7.212876    -0.407205    -1.824170
 H     4.820416    -2.061460    -4.437879
 H     3.337469    -1.478560    -5.198688
 H     3.265330    -2.808624    -4.040194
 H     4.105617     1.856224    -2.807185
 H     4.203462     1.253104    -4.463272
 H     5.489899     0.873538    -3.307746
 H     1.331551     0.682952    -2.410254
 H     0.980295    -0.985054    -2.852688
 H     1.437694     0.177459    -4.096966
 H     1.297922    -3.037054     0.910853
 H     3.449456    -4.002626     1.720379
 H     3.907001    -4.379231     0.056072
 H     2.500028    -5.157428     0.777662
 H     0.808561    -2.659254    -1.449573
 H     1.087472    -4.386423    -1.181240
 H     2.333930    -3.387780    -1.942104
 H    -4.857756    -0.646477    -1.020749
 H    -5.730881    -1.350498    -3.527194
 H    -4.457614    -1.894752    -4.628604
 H    -4.257841    -0.386578    -3.720842
 H    -5.363825    -4.365958    -2.332875
 H    -3.769569    -4.811819    -1.709642
 H    -3.992048    -4.513574    -3.434098
 H    -1.377073    -2.880009    -1.898647
 H    -1.553101    -1.347625    -2.765604
 H    -1.822771    -2.887469    -3.605967
 H    -4.533137    -4.565030     0.503433
 H    -6.122815    -4.913389    -0.171211
 H    -5.963734    -4.490792     1.535939
 H    -7.039694    -2.814985    -2.083379
 H    -7.479337    -1.257439    -1.370854
 H    -8.183469    -2.750811    -0.736036
 H    -5.845769    -1.666237     2.522977
 H    -7.441372    -2.193296     1.986245
 H    -6.850889    -0.596434     1.526820
 H    -4.861197     0.222581     1.844405
 H    -3.369900     1.430989    -1.865472
 H    -4.592954     2.683333    -2.075336
 H    -5.082858     1.000877    -2.000822
 H    -6.737262     2.228264     1.615176
 H    -6.978285     1.176574     0.209929
 H    -6.934781     2.930521     0.000530
 H    -2.908588     3.840090     0.182387
 H    -4.010608     4.140943     1.539044
 H    -4.541383     4.428334    -0.120522
 H    -5.413930     1.734288     4.096841
 H    -4.986331     3.218559     3.240710
 H    -4.228843     2.845632     4.793623
 H    -0.890405     2.015499     2.243909
 H    -1.328369     2.877825     3.723444
 H    -1.927145     3.439310     2.155723
 H    -3.483303    -0.375852     4.743494
 H    -2.225122     0.783707     5.171324
 H    -1.876524    -0.494688     4.006660
 H    -1.521066    -1.540473     2.220510
 H    -3.804143    -1.920764     3.311262
 H    -2.684456    -3.275843     3.479812
 H    -3.991536    -3.354639     2.300753
 H    -0.887498    -2.803781     0.218678
 H    -2.393342    -3.728577     0.267318
 H    -1.186790    -3.934510     1.543475
 H     1.168621     2.683304    -3.411370
 H     1.792589     4.777208    -2.248283
 H     0.036756     6.372801    -1.533271
 H    -2.355373     5.877816    -2.005471
 H    -2.975167     3.781176    -3.178366
 C     2.930409     2.778215    -0.328283
 C     3.821490     3.845212    -0.282081
 C     3.430917     5.054014     0.295337
 C     2.143904     5.183826     0.820934
 C     1.244013     4.126206     0.745837
 H     3.224432     1.827167    -0.762802
 H     4.824608     3.732749    -0.684274
 H     4.129317     5.884643     0.347689
 H     1.841000     6.117017     1.289018
 H     0.239185     4.228340     1.143870
164
INT-1a..HCCPh-complex-12_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
 C     2.397438     3.202870    -0.918266
 C     1.354519     2.591444    -1.629947
 C     1.082863     3.039500    -2.934632
 C     1.825902     4.069705    -3.498158
 C     2.848508     4.679297    -2.769424
 C     3.130742     4.241564    -1.476315
 C     0.554797     1.543575    -1.013943
 C    -0.778476     1.312321    -1.253411
Si    -1.208605    -0.161181    -0.160672
Si    -3.357758    -0.925350     0.386354
 C    -4.026960    -1.652260    -1.244937
Si    -4.083338    -0.443427    -2.715179
 C    -5.608577    -0.832456    -3.755964
Si     0.971241     0.249547     0.356063
Si     2.669392    -1.403446     0.344042
 C     3.855685    -1.175203     1.817149
Si     5.044736    -2.585486     2.237531
 C     4.281315    -3.827633     3.446810
 C     0.338083     2.985138     2.422460
 C     0.428271     3.956649     1.704193
 C     0.578969     5.082575     0.846431
 C    -4.520766     0.468507     0.953194
Si    -3.775143     1.891870     1.982647
 C    -5.060367     2.910046     2.921803
 C    -3.088769    -2.315513     1.667992
 C    -2.395646    -1.886614     2.959485
Si    -6.295137     0.019947     1.439520
 C    -6.451575    -0.366782     3.287691
 C    -7.060302    -1.396041     0.447738
 C    -7.428081     1.465537     0.993070
 C     3.675381    -1.453381    -1.271220
Si     2.804231    -2.017952    -2.865625
 C     4.063427    -2.175683    -4.272455
 C     1.606661    -2.988050     0.455732
 C     0.656693    -3.034947     1.645880
Si     4.838630     0.013834    -1.654050
 C     5.175054     1.186058    -0.210894
 C     6.520061    -0.704218    -2.123688
 C     4.262143     1.135827    -3.049514
 C     2.370574    -4.308258     0.367150
Si     3.192112    -0.229999     3.332719
 C     3.383175     1.610827     2.981762
 C     4.167225    -0.531961     4.923689
 C     1.406282    -0.573028     3.831369
 C    -4.367678    -3.073331     2.029728
Si    -3.313691    -3.324848    -1.800994
 C    -3.852218    -4.794979    -0.743160
 C    -1.437206    -3.335573    -1.810000
 C    -3.931695    -3.826503    -3.516584
 C    -2.520602    -0.513583    -3.766751
 C    -4.291397     1.384247    -2.281973
 C    -2.941397     3.098069     0.809323
 C    -2.525326     1.389842     3.291455
 C     6.618126    -1.857627     2.992127
 C     5.733293    -3.503402     0.737433
 C     1.403582    -0.859858    -3.329779
 C     2.092551    -3.769178    -2.850727
 H    -1.369132     1.926847    -1.935299
 H     0.246052     2.141257     3.066093
 H    -5.087663    -1.857440    -1.039207
 H    -4.938847    -4.839500    -0.608578
 H    -3.383546    -4.827152     0.243417
 H    -3.555967    -5.707762    -1.275611
 H    -1.002407    -2.526183    -2.402136
 H    -1.080716    -4.287289    -2.222321
 H    -1.043558    -3.245405    -0.792614
 H    -5.018736    -3.967531    -3.514189
 H    -3.480541    -4.793719    -3.771534
 H    -3.684320    -3.128021    -4.319308
 H    -6.515479    -0.733774    -3.146136
 H    -5.603829    -1.836912    -4.185630
 H    -5.692155    -0.114536    -4.581009
 H    -2.610646     0.201577    -4.593762
 H    -2.323273    -1.497109    -4.200466
 H    -1.640067    -0.227771    -3.182110
 H    -5.280573     1.607349    -1.866228
 H    -4.201858     1.954357    -3.215850
 H    -3.534364     1.766618    -1.593648
 H    -4.695685     0.984431    -0.000097
 H    -7.074062     0.382502     3.789466
 H    -5.477767    -0.373448     3.789015
 H    -6.918787    -1.343287     3.455773
 H    -6.556506    -2.358343     0.555908
 H    -7.110454    -1.148833    -0.619098
 H    -8.093444    -1.526736     0.794699
 H    -7.308311     2.334362     1.643127
 H    -8.474361     1.142407     1.059497
 H    -7.253892     1.791554    -0.039892
 H    -5.679099     3.515165     2.252035
 H    -4.516493     3.604823     3.574269
 H    -5.720265     2.312763     3.558100
 H    -2.085996     2.637856     0.306813
 H    -2.562400     3.959630     1.369636
 H    -3.640241     3.465864     0.049138
 H    -1.682911     0.836874     2.868109
 H    -2.966294     0.794681     4.096787
 H    -2.132939     2.311676     3.736546
 H    -2.414976    -3.009739     1.144530
 H    -4.919126    -3.416098     1.153970
 H    -5.037001    -2.446598     2.625732
 H    -4.131693    -3.958724     2.635778
 H    -1.493733    -1.295196     2.786438
 H    -2.105730    -2.765560     3.549998
 H    -3.068615    -1.284659     3.576715
 H     4.556003    -0.429674     1.417009
 H     4.431667     1.857055     2.777257
 H     3.063347     2.204845     3.846017
 H     2.781220     1.939054     2.128797
 H     5.170400    -0.097143     4.885534
 H     4.259500    -1.589546     5.188920
 H     3.630971    -0.036230     5.742797
 H     1.259660    -1.597313     4.187312
 H     0.688475    -0.385782     3.027145
 H     1.156275     0.098724     4.662863
 H     3.208534    -3.657916     3.584872
 H     4.755865    -3.752094     4.431520
 H     4.411695    -4.859033     3.100900
 H     6.484600    -1.465578     4.002255
 H     7.011977    -1.047794     2.365129
 H     7.390265    -2.635628     3.038222
 H     4.992596    -4.037476     0.141069
 H     6.460633    -4.242593     1.096900
 H     6.273365    -2.815806     0.078079
 H     4.391388    -2.265833    -1.067704
 H     4.270620     1.472029     0.330023
 H     5.611578     2.106222    -0.617556
 H     5.892081     0.774678     0.508467
 H     6.453619    -1.421834    -2.946961
 H     6.984604    -1.214462    -1.271688
 H     7.200500     0.098339    -2.433372
 H     3.340456     1.658342    -2.791027
 H     4.105208     0.626776    -4.002282
 H     5.030296     1.903262    -3.204700
 H     4.806315    -2.942608    -4.020214
 H     4.603600    -1.264050    -4.533760
 H     3.540017    -2.519710    -5.173364
 H     0.636024    -0.867794    -2.549105
 H     0.933587    -1.186844    -4.264927
 H     1.728478     0.175980    -3.453643
 H     2.867165    -4.524482    -2.679144
 H     1.684810    -3.949893    -3.853922
 H     1.284183    -3.935849    -2.138250
 H     0.986855    -2.891625    -0.444361
 H     3.069329    -4.335750    -0.470472
 H     1.669200    -5.143258     0.233009
 H     2.932218    -4.503960     1.284978
 H     0.029443    -2.143576     1.701417
 H     1.200786    -3.118907     2.591583
 H    -0.012198    -3.904168     1.575697
 H     0.299212     2.551039    -3.507419
 H     1.612476     4.396485    -4.512679
 H     3.423932     5.489015    -3.209227
 H     3.914656     4.718852    -0.895905
 H     2.594696     2.879270     0.098509
 C    -0.126014     5.152489    -0.365977
 C     0.081451     6.217846    -1.231730
 C     0.983248     7.228911    -0.900383
 C     1.678656     7.171737     0.306812
 C     1.481604     6.105875     1.177584
 H    -0.808928     4.352124    -0.624727
 H    -0.451703     6.250843    -2.177159
 H     1.147394     8.057368    -1.584088
 H     2.381872     7.957817     0.568716
 H     2.028843     6.045351     2.113441
164
INT-2a_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
 C    -1.939526     3.849863    -3.030800
 C    -0.909886     2.876044    -3.123116
 C     0.440485     3.318294    -3.092597
 C     0.736545     4.655782    -2.901992
 C    -0.288130     5.600044    -2.770931
 C    -1.622383     5.186709    -2.847030
 C    -1.210731     1.517000    -3.191958
 C    -0.677314     1.912128    -0.306845
 H    -1.146946     2.888056    -0.407324
 C    -1.398580     0.327970    -2.682379
Si    -1.274829     0.191538    -0.786346
Si    -3.071758    -0.728255     0.418536
 C    -2.256282    -1.886249     1.695511
 C    -1.553083    -3.063979     1.023141
Si     0.898698    -0.113985     0.040289
 C     0.657801     1.752493    -0.051962
Si     2.901053    -1.290363     0.284817
 C     2.227529    -3.073218     0.371983
 C     1.740909    -3.527533    -1.005146
 C     3.571733    -0.756231     1.991978
Si     4.785271     0.699984     2.233275
 C     5.839114     1.225993     0.753901
 C     4.206182    -1.105329    -1.080441
Si     3.690809    -0.763956    -2.881160
 C     1.877935    -0.358374    -3.144879
 C    -4.315886    -1.675139    -0.660376
Si    -5.808699    -2.509349     0.154283
 C    -6.516836    -1.640901     1.676450
 C    -3.995423     0.716657     1.250082
Si    -3.325680     1.616027     2.788615
 C    -2.758726     0.510493     4.211866
 C     6.067581     0.175670     3.521655
 C     3.983520     2.289491     2.844348
 C     4.069125    -2.165411    -4.084691
 C     4.658648     0.756641    -3.446580
 C    -5.502110    -4.308692     0.656778
 C    -7.213655    -2.419042    -1.107099
 C    -4.773290     2.575548     3.538711
 C    -1.894321     2.799809     2.507950
Si     2.254702    -0.714006     3.377135
 C     3.114557    -0.632197     5.059181
 C     1.188437    -2.265905     3.481639
 C     1.046756     0.736042     3.294513
Si     5.719625    -2.252078    -0.995462
 C     7.137536    -1.439851    -1.945065
 C     5.487051    -3.977296    -1.740731
 C     6.376458    -2.499980     0.756013
 C     3.143449    -4.111931     1.020254
Si    -3.681204    -2.645124    -2.176569
 C    -1.816894    -2.954196    -2.274764
 C    -4.236284    -1.672935    -3.694486
 C    -4.382987    -4.386446    -2.385653
Si    -4.824115     1.957447     0.052215
 C    -4.127312     3.710621     0.093165
 C    -4.767575     1.517753    -1.784210
 C    -6.658633     2.056501     0.486637
 C    -3.199277    -2.413899     2.777358
 H    -1.594482    -0.540360    -3.309391
 C     1.605804     2.867347     0.041264
 H     4.202502    -1.615803     2.277352
 H     1.763447    -3.196966     3.470283
 H     0.449511    -2.304602     2.678317
 H     0.634372    -2.228408     4.428382
 H     1.394795     1.575666     2.690036
 H     0.849066     1.111789     4.306603
 H     0.093083     0.406368     2.872908
 H     3.873218    -1.414349     5.174455
 H     2.361572    -0.784298     5.842544
 H     3.591755     0.333467     5.250310
 H     6.526511    -0.787474     3.272340
 H     5.651698     0.091235     4.528547
 H     6.870362     0.922389     3.556943
 H     4.775041     3.037487     2.975663
 H     3.476409     2.174730     3.806678
 H     3.267829     2.698742     2.127103
 H     6.499566     0.435127     0.389642
 H     6.478426     2.046066     1.105504
 H     5.262273     1.615345    -0.086238
 H     4.662853    -0.142639    -0.814969
 H     5.866160    -4.012699    -2.766335
 H     4.449882    -4.317616    -1.763468
 H     6.059272    -4.705945    -1.154263
 H     5.672727    -3.011518     1.418053
 H     6.659507    -1.555723     1.226592
 H     7.280160    -3.119715     0.697824
 H     6.938998    -1.385807    -3.020494
 H     8.055101    -2.025671    -1.810194
 H     7.338754    -0.422572    -1.591105
 H     5.137846    -2.378350    -4.178332
 H     3.705042    -1.869519    -5.076325
 H     3.561658    -3.097072    -3.814916
 H     4.345774     1.653205    -2.898701
 H     4.480571     0.949596    -4.511299
 H     5.737342     0.638725    -3.303680
 H     1.541098     0.483755    -2.534389
 H     1.212819    -1.199571    -2.928396
 H     1.725355    -0.080893    -4.195909
 H     1.342342    -2.990921     1.010137
 H     3.478611    -3.799176     2.015291
 H     4.034051    -4.314089     0.419914
 H     2.612862    -5.066305     1.139901
 H     0.968059    -2.858360    -1.396656
 H     1.309074    -4.536329    -0.961262
 H     2.552326    -3.546750    -1.739539
 H    -4.813442    -0.839260    -1.170841
 H    -5.331440    -1.621427    -3.731289
 H    -3.897112    -2.158910    -4.617207
 H    -3.859483    -0.645905    -3.694557
 H    -5.475158    -4.431507    -2.405827
 H    -4.029389    -5.071598    -1.609203
 H    -4.021378    -4.771116    -3.348040
 H    -1.556308    -3.887831    -1.767764
 H    -1.186274    -2.170237    -1.848905
 H    -1.533962    -3.065496    -3.329066
 H    -4.437551    -4.556300     0.702773
 H    -5.968994    -5.002242    -0.049396
 H    -5.929415    -4.505540     1.646713
 H    -6.958253    -2.868862    -2.071685
 H    -7.480689    -1.371112    -1.293703
 H    -8.111639    -2.923528    -0.730677
 H    -5.833223    -1.619899     2.528983
 H    -7.406383    -2.204054     1.988254
 H    -6.843079    -0.617814     1.469060
 H    -4.871291     0.204559     1.677541
 H    -3.774864     1.221162    -2.134233
 H    -5.052892     2.418638    -2.342495
 H    -5.480430     0.737270    -2.067758
 H    -6.834057     2.228114     1.553244
 H    -7.175043     1.130741     0.207142
 H    -7.136201     2.873259    -0.067992
 H    -3.102598     3.754125    -0.287929
 H    -4.149071     4.184508     1.077569
 H    -4.743638     4.322240    -0.578131
 H    -5.605681     1.899502     3.769914
 H    -5.160598     3.368971     2.893168
 H    -4.458035     3.040895     4.480528
 H    -0.999947     2.269735     2.174341
 H    -1.659512     3.282225     3.465016
 H    -2.113081     3.582740     1.779836
 H    -3.577220    -0.073839     4.643805
 H    -2.387669     1.177730     5.000519
 H    -1.945249    -0.173196     3.958650
 H    -1.484322    -1.265454     2.172943
 H    -3.801714    -1.626984     3.233002
 H    -2.629930    -2.901347     3.580166
 H    -3.883988    -3.162283     2.368452
 H    -0.784356    -2.735522     0.318779
 H    -2.267087    -3.686524     0.471518
 H    -1.068978    -3.709786     1.767771
 H     1.235083     2.584398    -3.164486
 H     1.775075     4.963926    -2.822773
 H    -0.048439     6.646947    -2.609624
 H    -2.422638     5.916018    -2.750383
 H    -2.973885     3.524874    -3.067765
 C     2.867788     2.744639    -0.553066
 C     3.749438     3.820299    -0.586842
 C     3.392600     5.030835     0.006232
 C     2.147749     5.157181     0.624345
 C     1.257268     4.088769     0.634604
 H     3.135295     1.794812    -1.007673
 H     4.718341     3.713367    -1.067198
 H     4.083674     5.869205    -0.006703
 H     1.869451     6.095154     1.097563
 H     0.284952     4.188602     1.107622
164
INT-5a_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
 C    -2.317747     3.268994     1.361445
 C    -1.136497     2.693368     1.846578
 C    -0.602146     3.213011     3.043624
 C    -1.203911     4.285203     3.688958
 C    -2.353954     4.874559     3.158059
 C    -2.909949     4.355702     1.992114
 C    -0.455641     1.628058     1.117202
 C     0.876281     1.316473     1.286514
Si     1.256164    -0.138878     0.213863
Si     3.432591    -0.776501    -0.359524
 C     4.207544    -1.307588     1.303754
Si     4.295151     0.032530     2.656046
 C     5.911474    -0.179935     3.605993
Si    -0.934922     0.453064    -0.328917
Si    -2.477662    -1.366289    -0.154456
 C    -3.624156    -1.545882    -1.663602
Si    -4.882427    -2.965055    -1.745655
 C    -4.216694    -4.494701    -2.644162
 C    -0.988980     1.577082    -1.860421
 C    -1.212812     2.851079    -1.729804
 C    -1.544180     4.149525    -1.424558
 C     4.422588     0.665230    -1.108428
Si     3.472452     1.881664    -2.229559
 C     4.564355     2.851952    -3.431109
 C     3.297072    -2.309927    -1.485097
 C     2.607418    -2.094582    -2.829689
Si     6.215909     0.366128    -1.631314
 C     6.349402    -0.225718    -3.425123
 C     7.167771    -0.819879    -0.510742
 C     7.183619     1.974661    -1.415054
 C    -3.581814    -1.164717     1.385156
Si    -2.846136    -1.484076     3.112591
 C    -4.167377    -1.241245     4.449335
 C    -1.377323    -2.908211     0.098403
 C    -0.353682    -3.205448    -0.992444
Si    -4.760336     0.336748     1.322893
 C    -4.647731     1.367537    -0.269086
 C    -6.541432    -0.289355     1.363254
 C    -4.615508     1.519251     2.785364
 C    -2.183576    -4.183060     0.352804
Si    -2.934361    -1.120631    -3.390868
 C    -3.562212     0.607037    -3.807069
 C    -3.507782    -2.208773    -4.828371
 C    -1.055025    -1.226216    -3.555775
 C     4.643569    -2.995809    -1.728504
Si     3.599475    -2.945349     2.070198
 C     4.081681    -4.503802     1.114888
 C     1.731043    -3.012935     2.265997
 C     4.404896    -3.271904     3.750962
 C     2.828967    -0.033611     3.840600
 C     4.375083     1.823670     2.056587
 C     2.660708     3.184385    -1.141673
 C     2.143652     1.132974    -3.326339
 C    -6.386634    -2.256028    -2.646725
 C    -5.623994    -3.603940    -0.128678
 C    -1.355719    -0.418752     3.502546
 C    -2.276288    -3.260018     3.425453
 H     1.512930     1.888730     1.962369
 H    -0.744016     1.157413    -2.836386
 H     5.265240    -1.498724     1.064838
 H     5.162132    -4.575229     0.947889
 H     3.579066    -4.616764     0.151527
 H     3.794823    -5.362444     1.735633
 H     1.311142    -2.131383     2.757065
 H     1.456458    -3.895465     2.857567
 H     1.248687    -3.107215     1.288470
 H     5.493368    -3.357241     3.652274
 H     4.037389    -4.238143     4.118818
 H     4.194523    -2.527604     4.522422
 H     6.766676    -0.054855     2.930231
 H     6.010352    -1.154116     4.089664
 H     5.994674     0.591087     4.381611
 H     2.906598     0.795086     4.555239
 H     2.777449    -0.960780     4.416831
 H     1.878337     0.077021     3.310408
 H     5.319718     2.046749     1.547526
 H     4.332288     2.468490     2.943901
 H     3.552585     2.118439     1.400780
 H     4.571594     1.294327    -0.221594
 H     6.830823     0.534568    -4.050133
 H     5.365322    -0.432691    -3.858720
 H     6.946988    -1.140439    -3.505284
 H     6.802483    -1.848534    -0.520171
 H     7.171096    -0.463821     0.525823
 H     8.212238    -0.840342    -0.847213
 H     6.910261     2.752353    -2.130838
 H     8.255846     1.775684    -1.534771
 H     7.039695     2.380363    -0.406013
 H     5.188123     3.596756    -2.927819
 H     3.895607     3.398290    -4.108546
 H     5.210261     2.222961    -4.051052
 H     1.856425     2.768737    -0.527623
 H     2.227952     3.963045    -1.780900
 H     3.389882     3.663930    -0.478245
 H     1.445561     0.505791    -2.769851
 H     2.559783     0.544194    -4.149263
 H     1.568694     1.958937    -3.762044
 H     2.665863    -2.991186    -0.896386
 H     5.209479    -3.155601    -0.809323
 H     5.264050    -2.405822    -2.409400
 H     4.496584    -3.977949    -2.197499
 H     1.621583    -1.634980    -2.737749
 H     2.475876    -3.053441    -3.349032
 H     3.211349    -1.452764    -3.478622
 H    -4.302336    -0.693866    -1.515291
 H    -4.657240     0.593081    -3.875160
 H    -3.173629     0.943022    -4.775794
 H    -3.280193     1.348353    -3.055974
 H    -4.591890    -2.307252    -4.926051
 H    -3.076903    -3.213071    -4.790999
 H    -3.140824    -1.732659    -5.747185
 H    -0.757690    -2.245495    -3.821804
 H    -0.495691    -0.953086    -2.658500
 H    -0.721772    -0.570620    -4.369427
 H    -3.129049    -4.468178    -2.764268
 H    -4.655115    -4.593299    -3.642200
 H    -4.464363    -5.402144    -2.081878
 H    -6.140277    -1.760470    -3.590256
 H    -6.881122    -1.513358    -2.007589
 H    -7.121518    -3.041098    -2.861569
 H    -4.910748    -4.123247     0.514808
 H    -6.394084    -4.334816    -0.410602
 H    -6.122249    -2.829384     0.459136
 H    -4.279107    -2.009769     1.275067
 H    -3.653362     1.406745    -0.724264
 H    -4.947029     2.398653    -0.048420
 H    -5.338290     0.992134    -1.032506
 H    -6.715177    -0.980644     2.196073
 H    -6.817961    -0.800650     0.434904
 H    -7.228778     0.556569     1.487760
 H    -3.597370     1.670681     3.149758
 H    -5.233605     1.166304     3.615583
 H    -4.995972     2.502041     2.487858
 H    -3.937944    -1.897140     5.297709
 H    -5.172555    -1.503737     4.099763
 H    -4.198597    -0.216867     4.827238
 H    -0.545929    -0.606188     2.790314
 H    -0.983944    -0.668777     4.503732
 H    -1.571076     0.651642     3.479711
 H    -3.074933    -3.998405     3.295411
 H    -1.971123    -3.299343     4.479360
 H    -1.415901    -3.570879     2.829164
 H    -0.819390    -2.659798     1.012649
 H    -2.964351    -4.050722     1.100910
 H    -1.526209    -4.989544     0.705136
 H    -2.656621    -4.534740    -0.568591
 H     0.322843    -2.367478    -1.172611
 H    -0.840527    -3.453384    -1.941184
 H     0.264592    -4.069599    -0.711591
 H     0.282498     2.755277     3.476868
 H    -0.775333     4.664659     4.613142
 H    -2.815089     5.722373     3.657264
 H    -3.803553     4.798892     1.563213
 H    -2.759352     2.870931     0.460635
 C    -0.611418     5.041543    -0.818939
 C    -0.998920     6.319333    -0.462442
 C    -2.307384     6.763618    -0.689402
 C    -3.234923     5.902360    -1.289885
 C    -2.872429     4.619815    -1.658133
 H     0.388321     4.682729    -0.604673
 H    -0.280230     6.978298     0.017402
 H    -2.602216     7.767677    -0.399020
 H    -4.251534     6.242688    -1.470861
 H    -3.590593     3.948265    -2.118889
164
INT-3a_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
 C    -0.235574     4.902910    -1.520330
 C    -0.344787     4.194197    -0.312936
 C     0.057823     4.825872     0.872513
 C     0.562262     6.121450     0.853182
 C     0.667828     6.812911    -0.352369
 C     0.264347     6.198964    -1.539879
 C    -0.812970     2.806550    -0.287790
 C    -0.538485     1.835068     0.868921
 H    -0.924499     2.134930     1.843616
 C    -1.383782     2.058217    -1.265895
Si    -1.329565     0.477343    -0.250789
Si    -3.276879    -0.790085     0.042670
 C    -2.748540    -2.610087     0.176469
 C    -2.050861    -3.088024    -1.096326
Si     0.917675    -0.165310     0.003690
 C     0.910819     1.349534     0.881486
Si     2.829404    -1.401164    -0.574994
 C     2.301622    -2.692603    -1.867831
 C     1.386472    -2.178202    -2.976366
 C     3.426110    -2.344553     0.972057
Si     3.873590    -1.323711     2.513196
 C     4.752036     0.294272     2.149673
 C     4.062054    -0.130080    -1.271269
Si     3.525687     0.851257    -2.816657
 C     1.731622     1.432184    -2.829234
 C    -4.441149    -0.510870    -1.431591
Si    -6.120778    -1.385601    -1.463763
 C    -6.927582    -1.561706     0.232632
 C    -4.074683    -0.179851     1.658714
Si    -3.207486    -0.699253     3.270757
 C    -3.357668    -2.543404     3.650476
 C     5.123668    -2.285106     3.557818
 C     2.352270    -0.911574     3.540620
 C     3.784910    -0.045882    -4.469066
 C     4.553675     2.437185    -2.891574
 C    -6.101479    -3.104353    -2.259763
 C    -7.308916    -0.274724    -2.426087
 C    -4.012394     0.107535     4.779899
 C    -1.370164    -0.312565     3.301883
Si     2.343046    -3.835581     1.439295
 C     2.676894    -4.536167     3.162602
 C     2.692914    -5.334628     0.339568
 C     0.516715    -3.396734     1.388423
Si     5.932185    -0.502296    -1.334746
 C     6.852122     1.036447    -0.731243
 C     6.593535    -0.878451    -3.060881
 C     6.533061    -1.962849    -0.301430
 C     3.518989    -3.425176    -2.437929
Si    -3.749587    -0.275734    -3.194043
 C    -1.904023    -0.557719    -3.456532
 C    -4.170649     1.496170    -3.681053
 C    -4.504568    -1.402801    -4.509688
Si    -4.612718     1.648909     1.713894
 C    -3.386861     2.821311     2.547511
 C    -4.926231     2.485305     0.052006
 C    -6.257280     1.724814     2.637288
 C    -3.886972    -3.567051     0.535702
 H    -1.636149     2.374345    -2.273122
 C     1.939226     2.236586     1.439887
 H     4.377998    -2.801132     0.666804
 H     3.768231    -5.550709     0.319337
 H     2.352843    -5.243522    -0.694361
 H     2.196517    -6.211050     0.774368
 H     0.295799    -2.573142     2.075657
 H    -0.092413    -4.257997     1.688815
 H     0.188766    -3.093052     0.390738
 H     3.695374    -4.928927     3.250687
 H     1.989216    -5.378515     3.311922
 H     2.511322    -3.829607     3.979258
 H     5.919523    -2.712581     2.935704
 H     4.682886    -3.098809     4.137484
 H     5.601470    -1.596065     4.265132
 H     2.642044    -0.261067     4.373876
 H     1.856938    -1.792207     3.960082
 H     1.621042    -0.370249     2.932925
 H     5.726757     0.130100     1.682452
 H     4.927951     0.807096     3.102854
 H     4.177499     0.982346     1.529163
 H     4.025062     0.654795    -0.499267
 H     6.449537    -0.052204    -3.762090
 H     6.149480    -1.776436    -3.501652
 H     7.673458    -1.054452    -2.978133
 H     6.096150    -2.912690    -0.627502
 H     6.355039    -1.847478     0.770094
 H     7.618143    -2.040529    -0.445756
 H     6.988626     1.758282    -1.542188
 H     7.847937     0.763677    -0.361739
 H     6.322554     1.546424     0.079200
 H     4.598755     0.420012    -5.034934
 H     2.878658     0.030749    -5.080578
 H     4.025744    -1.105834    -4.367349
 H     4.595148     2.951394    -1.925481
 H     4.102620     3.126393    -3.615790
 H     5.583377     2.251576    -3.214037
 H     1.462509     2.075940    -1.989018
 H     1.009071     0.611457    -2.852764
 H     1.592313     2.012910    -3.751662
 H     1.711042    -3.415823    -1.293185
 H     4.139415    -3.868715    -1.652294
 H     4.154858    -2.743777    -3.012515
 H     3.214682    -4.235621    -3.114056
 H     0.506033    -1.674802    -2.566652
 H     1.030612    -3.008177    -3.601883
 H     1.890333    -1.470292    -3.637218
 H    -4.766546     0.517792    -1.230177
 H    -5.255102     1.654068    -3.669283
 H    -3.809816     1.727257    -4.690243
 H    -3.729770     2.221049    -2.989480
 H    -5.593638    -1.348256    -4.584410
 H    -4.228627    -2.451650    -4.360672
 H    -4.093287    -1.094765    -5.479512
 H    -1.671786    -1.624808    -3.497840
 H    -1.250104    -0.094344    -2.714147
 H    -1.632239    -0.128471    -4.429346
 H    -5.090227    -3.486740    -2.423145
 H    -6.603822    -3.090160    -3.232524
 H    -6.630386    -3.824747    -1.625493
 H    -6.984331    -0.083239    -3.453368
 H    -7.417445     0.696483    -1.927813
 H    -8.304535    -0.732561    -2.472375
 H    -6.385568    -2.239975     0.897510
 H    -7.935189    -1.973756     0.094098
 H    -7.036248    -0.595929     0.736005
 H    -5.035171    -0.715296     1.708086
 H    -4.039721     2.463448    -0.590494
 H    -5.145670     3.540817     0.259022
 H    -5.781885     2.081057    -0.498434
 H    -6.190804     1.331442     3.655294
 H    -7.033009     1.156016     2.111220
 H    -6.602907     2.763733     2.702102
 H    -2.720401     3.257865     1.797697
 H    -2.772040     2.374837     3.332886
 H    -3.948895     3.647984     2.999515
 H    -5.040887    -0.248068     4.911416
 H    -4.034462     1.200026     4.751440
 H    -3.449578    -0.189052     5.673820
 H    -0.857931    -0.615959     2.382523
 H    -0.903122    -0.857733     4.130611
 H    -1.161283     0.750158     3.447604
 H    -4.393636    -2.898702     3.622258
 H    -2.991419    -2.696870     4.673806
 H    -2.758561    -3.177566     2.991996
 H    -2.010180    -2.630321     0.989321
 H    -4.459331    -3.232975     1.403482
 H    -3.495075    -4.567168     0.766073
 H    -4.584565    -3.680855    -0.297578
 H    -1.190365    -2.462075    -1.353316
 H    -2.738389    -3.069627    -1.950571
 H    -1.691723    -4.120029    -0.986792
 H    -0.001847     4.285165     1.810790
 H     0.884455     6.586282     1.780761
 H     1.068933     7.822811    -0.369943
 H     0.351227     6.730355    -2.484118
 H    -0.524441     4.417931    -2.448585
 C     2.860457     2.881248     0.601110
 C     3.809724     3.759130     1.115514
 C     3.861261     4.007849     2.485873
 C     2.943943     3.383710     3.332272
 C     1.987615     2.515345     2.814630
 H     2.794698     2.712360    -0.467175
 H     4.505977     4.254252     0.443377
 H     4.605619     4.687279     2.892030
 H     2.975014     3.574953     4.402178
 H     1.275598     2.028845     3.475831
164
INT-6a_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
 C    -1.900369     3.458509     2.325529
 C    -0.956916     2.420066     2.360193
 C    -0.525499     1.968018     3.614884
 C    -1.032245     2.518680     4.790764
 C    -1.967386     3.550194     4.739260
 C    -2.395132     4.019237     3.497394
 C    -0.345307     1.891565     1.104051
 C     1.032051     1.252403     1.233384
Si     1.117895    -0.110080     0.153551
Si     3.120189    -1.145024    -0.517231
 C     3.711665    -2.199763     0.953820
Si     3.944188    -1.281716     2.605084
 C     5.338445    -2.115962     3.566268
Si    -1.103716     0.604188    -0.210225
Si    -2.896480    -0.920785    -0.475470
 C    -4.009066    -0.372456    -1.914377
Si    -5.476059    -1.466578    -2.408564
 C    -5.048184    -2.714101    -3.767834
 C    -0.975083     2.228176    -1.126491
 C    -0.389301     2.873888    -0.091579
 C     0.298847     4.166867    -0.086047
 C     4.338821     0.247347    -0.918568
Si     3.748718     1.833179    -1.824442
 C     4.852704     2.373289    -3.261395
 C     2.779634    -2.239599    -2.033264
 C     2.240285    -1.453978    -3.227451
Si     6.135108    -0.175642    -1.340992
 C     6.458993    -0.448534    -3.187390
 C     6.823441    -1.680052    -0.430463
 C     7.197375     1.256466    -0.714823
 C    -3.930808    -1.024442     1.108954
Si    -3.179609    -1.962358     2.579998
 C    -4.371500    -1.953644     4.057288
 C    -2.042560    -2.591958    -0.803519
 C    -1.066301    -2.604207    -1.975835
Si    -4.759262     0.623510     1.617264
 C    -4.431397     2.082694     0.459063
 C    -6.628340     0.358208     1.580039
 C    -4.330126     1.227746     3.343620
 C    -3.009198    -3.768713    -0.944283
Si    -3.222209     0.500067    -3.420690
 C    -3.638135     2.329862    -3.231578
 C    -3.901414     0.006814    -5.115978
 C    -1.365783     0.250340    -3.679676
 C     4.023253    -3.025100    -2.461701
Si     2.743853    -3.815269     1.213761
 C     3.114896    -5.147873    -0.072096
 C     0.895214    -3.500952     1.173605
 C     3.174379    -4.684044     2.835589
 C     2.366179    -1.235368     3.630910
 C     4.505721     0.514821     2.459092
 C     3.786451     3.184073    -0.520052
 C     2.040551     1.828314    -2.617870
 C    -6.833826    -0.287001    -2.989028
 C    -6.319398    -2.443105    -1.029219
 C    -1.535241    -1.215767     3.077380
 C    -2.897947    -3.811230     2.301670
 H     1.769319     1.733261     1.878058
 H    -1.063723     2.585976    -2.145196
 H     4.728007    -2.521237     0.684583
 H     4.189489    -5.338059    -0.173495
 H     2.713119    -4.930814    -1.064471
 H     2.652699    -6.081657     0.272445
 H     0.576324    -2.778737     1.929525
 H     0.345080    -4.433773     1.345048
 H     0.593654    -3.115740     0.194763
 H     4.220666    -5.010142     2.842505
 H     2.553692    -5.585751     2.912876
 H     3.000172    -4.088277     3.734523
 H     6.266867    -2.109663     2.982077
 H     5.124029    -3.152171     3.838208
 H     5.532670    -1.560858     4.492146
 H     2.553979    -0.684996     4.561019
 H     1.984611    -2.223372     3.901736
 H     1.579420    -0.707908     3.081740
 H     5.481446     0.609891     1.970261
 H     4.615233     0.914421     3.475445
 H     3.792952     1.157546     1.935341
 H     4.480305     0.670130     0.084774
 H     7.060071     0.367631    -3.601273
 H     5.538574    -0.503122    -3.775685
 H     7.011809    -1.381158    -3.347127
 H     6.358048    -2.621134    -0.737750
 H     6.729907    -1.583697     0.656339
 H     7.894225    -1.755878    -0.659191
 H     6.885954     2.228760    -1.107022
 H     8.248167     1.104483    -0.989995
 H     7.150705     1.315559     0.379304
 H     5.907352     2.510210    -3.009840
 H     4.471490     3.341511    -3.610829
 H     4.794791     1.680010    -4.106512
 H     3.073943     2.952989     0.277343
 H     3.498721     4.154850    -0.938005
 H     4.781819     3.283230    -0.071288
 H     1.262057     1.364694    -2.007964
 H     2.039159     1.353807    -3.602882
 H     1.752952     2.878642    -2.749712
 H     2.005538    -2.953922    -1.720391
 H     4.491583    -3.567158    -1.637185
 H     4.774969    -2.354879    -2.886497
 H     3.771015    -3.760046    -3.237969
 H     1.340055    -0.882760    -2.985840
 H     1.994684    -2.127774    -4.059051
 H     2.989574    -0.742422    -3.592514
 H    -4.538361     0.475729    -1.456329
 H    -4.721244     2.472458    -3.335597
 H    -3.151662     2.931349    -4.009060
 H    -3.344891     2.729141    -2.257003
 H    -4.986374     0.092702    -5.217937
 H    -3.612103    -1.008771    -5.400853
 H    -3.450529     0.689511    -5.848067
 H    -1.177731    -0.681141    -4.222354
 H    -0.750205     0.238475    -2.778041
 H    -0.994248     1.071020    -4.305942
 H    -3.967970    -2.826672    -3.903500
 H    -5.469453    -2.410532    -4.731336
 H    -5.456073    -3.701407    -3.523444
 H    -6.503875     0.411482    -3.763317
 H    -7.191976     0.309617    -2.140479
 H    -7.692958    -0.843275    -3.382731
 H    -5.693973    -3.220717    -0.585144
 H    -7.187605    -2.943494    -1.478338
 H    -6.697800    -1.804446    -0.226463
 H    -4.787823    -1.647361     0.813136
 H    -3.393751     2.169347     0.121402
 H    -4.666651     3.002480     1.006897
 H    -5.074582     2.064207    -0.426843
 H    -6.929948    -0.521829     2.160081
 H    -6.996201     0.228706     0.555704
 H    -7.143464     1.228213     2.004879
 H    -3.258358     1.232800     3.553076
 H    -4.835526     0.647058     4.118117
 H    -4.671030     2.264533     3.433968
 H    -4.349684    -2.931557     4.551932
 H    -5.408185    -1.762541     3.758579
 H    -4.094976    -1.202053     4.801745
 H    -0.848001    -1.123894     2.227838
 H    -1.039271    -1.833974     3.835026
 H    -1.658972    -0.214051     3.494016
 H    -3.820629    -4.338882     2.034809
 H    -2.561011    -4.219629     3.263481
 H    -2.134499    -4.055805     1.561571
 H    -1.455216    -2.741329     0.111656
 H    -3.753649    -3.799934    -0.147610
 H    -2.461253    -4.720572    -0.917353
 H    -3.539610    -3.731684    -1.899722
 H    -0.308376    -1.821295    -1.893374
 H    -1.586807    -2.465205    -2.929403
 H    -0.541484    -3.568148    -2.031258
 H     0.222024     1.181859     3.661668
 H    -0.683686     2.145273     5.750462
 H    -2.354749     3.987425     5.655366
 H    -3.115873     4.831180     3.440312
 H    -2.223956     3.847037     1.365287
 C     0.946303     4.633953     1.067644
 C     1.662336     5.827176     1.048308
 C     1.741617     6.580002    -0.120830
 C     1.094305     6.131952    -1.274767
 C     0.380788     4.940842    -1.256000
 H     0.884753     4.059476     1.984773
 H     2.161389     6.167907     1.951333
 H     2.302280     7.510739    -0.136217
 H     1.150211     6.713456    -2.191352
 H    -0.114957     4.595729    -2.158647
164
Pro-4a_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
 C    -2.198402     4.904608    -1.750504
 C    -2.275601     3.556763    -2.127329
 C    -3.294792     3.167371    -3.008230
 C    -4.215106     4.093515    -3.487766
 C    -4.134280     5.429976    -3.096814
 C    -3.120749     5.831620    -2.228335
 C    -1.357014     2.546379    -1.546890
 C     0.008474     2.898128    -1.422934
 H     0.257447     3.879304    -1.826823
 C    -1.906975     1.357180    -1.100211
Si    -1.109070    -0.041140    -0.308155
Si    -2.900535    -1.107331     0.753001
 C    -2.120715    -2.280647     2.038940
 C    -1.508363    -3.499411     1.351177
Si     1.020214     0.494999    -0.214606
 C     1.091375     2.178530    -0.923129
Si     2.876583    -0.876591     0.317161
 C     1.918938    -2.466043     0.786805
 C     1.573565    -3.224473    -0.494131
 C     3.846780    -0.183674     1.800132
Si     5.364150     0.964769     1.618769
 C     6.369133     0.883560     0.021272
 C     4.022309    -1.270419    -1.153151
Si     3.406261    -1.280502    -2.968538
 C     1.706399    -0.556726    -3.337633
 C    -4.029817    -1.971447    -0.512857
Si    -5.374805    -3.108632     0.183753
 C    -6.187309    -2.411914     1.736946
 C    -3.838343     0.328553     1.608128
Si    -2.796503     1.493355     2.710980
 C    -1.519328     0.558841     3.723607
 C     6.606367     0.477040     2.962156
 C     4.942166     2.783490     1.826492
 C     3.365605    -2.979428    -3.788282
 C     4.627454    -0.247168    -3.977655
 C    -4.789165    -4.868025     0.529151
 C    -6.827435    -3.224334    -1.026835
 C    -3.954263     2.292177     3.975193
 C    -1.810083     2.865201     1.881101
Si     2.754977     0.451841     3.223884
 C     3.786601     0.891072     4.746332
 C     1.605104    -0.886312     3.891145
 C     1.760718     1.980194     2.750526
Si     5.320780    -2.642814    -0.856262
 C     6.744820    -2.373245    -2.069747
 C     4.806861    -4.447507    -1.092452
 C     6.097998    -2.648568     0.865537
 C     2.587872    -3.399231     1.795176
Si    -3.308011    -2.535941    -2.180027
 C    -1.613027    -3.329113    -2.078059
 C    -3.193338    -1.048212    -3.331737
 C    -4.391633    -3.780578    -3.098351
Si    -5.228767     1.350706     0.772806
 C    -4.818705     3.159742     0.450598
 C    -5.907400     0.767705    -0.894907
 C    -6.706649     1.362888     1.949392
 C    -2.988462    -2.703423     3.224168
 H    -2.989748     1.284732    -1.204933
 C     2.367576     2.938313    -0.976440
 H     4.304654    -1.095275     2.218020
 H     2.180072    -1.698879     4.348841
 H     0.938165    -1.322511     3.143916
 H     0.977599    -0.449688     4.675802
 H     2.228356     2.553420     1.945932
 H     1.667234     2.641425     3.621354
 H     0.750252     1.727977     2.424454
 H     4.428227     0.059924     5.058742
 H     3.094883     1.099858     5.572420
 H     4.416220     1.775381     4.615333
 H     6.687224    -0.609545     3.076372
 H     6.351635     0.892344     3.940117
 H     7.601102     0.853411     2.693934
 H     5.863398     3.371653     1.737692
 H     4.489758     3.017135     2.794093
 H     4.261668     3.126565     1.044470
 H     6.826420    -0.090326    -0.163290
 H     7.184118     1.610368     0.134601
 H     5.805583     1.179961    -0.863044
 H     4.678657    -0.389858    -1.168242
 H     4.262880    -4.652742    -2.015368
 H     4.218984    -4.842432    -0.259813
 H     5.738827    -5.027180    -1.127584
 H     5.373685    -2.845980     1.660264
 H     6.630541    -1.729175     1.113396
 H     6.830597    -3.465528     0.887130
 H     6.461335    -2.626067    -3.096763
 H     7.584515    -3.022267    -1.792843
 H     7.108253    -1.340461    -2.067915
 H     4.347421    -3.458982    -3.841512
 H     3.016161    -2.837312    -4.818572
 H     2.668651    -3.668618    -3.301630
 H     4.585935     0.816513    -3.720887
 H     4.378350    -0.328396    -5.042771
 H     5.661525    -0.581038    -3.852641
 H     1.595038     0.498739    -3.076868
 H     0.882402    -1.097796    -2.863988
 H     1.570514    -0.639607    -4.424657
 H     0.977448    -2.119914     1.234723
 H     2.910233    -2.879800     2.700167
 H     3.463781    -3.892131     1.366510
 H     1.891249    -4.191650     2.099719
 H     1.056371    -2.585674    -1.214934
 H     0.928790    -4.088343    -0.291863
 H     2.473689    -3.600666    -0.982413
 H    -4.637341    -1.120682    -0.843754
 H    -4.166613    -0.551866    -3.429249
 H    -2.891518    -1.379185    -4.332912
 H    -2.463669    -0.308302    -2.991016
 H    -5.350176    -3.352552    -3.405851
 H    -4.592198    -4.692712    -2.527670
 H    -3.856251    -4.076395    -4.009447
 H    -1.608594    -4.248475    -1.484869
 H    -0.885288    -2.639866    -1.644393
 H    -1.269788    -3.575634    -3.090052
 H    -4.227462    -4.954880     1.463552
 H    -4.157176    -5.258224    -0.276328
 H    -5.662935    -5.526175     0.610415
 H    -6.958945    -2.305779    -1.609908
 H    -7.751711    -3.386883    -0.459071
 H    -6.723599    -4.052342    -1.732066
 H    -5.508976    -2.128988     2.543401
 H    -6.883105    -3.160492     2.136520
 H    -6.779795    -1.531524     1.469653
 H    -4.420429    -0.218284     2.371928
 H    -5.150496     0.718549    -1.684428
 H    -6.638718     1.523882    -1.207436
 H    -6.435462    -0.189123    -0.850508
 H    -6.461428     1.853347     2.895972
 H    -7.071241     0.358791     2.185918
 H    -7.535136     1.918851     1.493740
 H    -3.991421     3.293531    -0.249207
 H    -4.595550     3.722999     1.360623
 H    -5.703104     3.618311    -0.008812
 H    -4.558275     1.539473     4.495613
 H    -4.637385     3.027872     3.539289
 H    -3.353949     2.813154     4.731129
 H    -0.986125     2.471585     1.281193
 H    -1.375265     3.476118     2.683423
 H    -2.396173     3.523182     1.239368
 H    -1.922277    -0.274292     4.306751
 H    -1.046593     1.259964     4.422395
 H    -0.729230     0.177026     3.074139
 H    -1.288622    -1.692266     2.444031
 H    -3.468021    -1.852258     3.719191
 H    -2.377240    -3.218747     3.976945
 H    -3.777199    -3.396392     2.919210
 H    -0.818651    -3.203657     0.559603
 H    -2.273065    -4.132551     0.893730
 H    -0.948390    -4.115352     2.067870
 H    -3.351336     2.129150    -3.324089
 H    -4.995302     3.772178    -4.172962
 H    -4.856583     6.152971    -3.466029
 H    -3.055642     6.868814    -1.909906
 H    -1.433296     5.215502    -1.044207
 C     3.503323     2.428756    -1.612519
 C     4.631211     3.222533    -1.807873
 C     4.662495     4.530732    -1.330709
 C     3.555655     5.037502    -0.650340
 C     2.420671     4.251072    -0.477211
 H     3.473094     1.418045    -2.000631
 H     5.486298     2.821083    -2.344782
 H     5.544812     5.146603    -1.479559
 H     3.576734     6.047848    -0.250593
 H     1.556738     4.644865     0.051097
164
Pro-7a_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
Si     1.038597    -0.158141     0.089854
Si    -1.112460     0.000387    -0.161090
Si     2.924286    -1.521130    -0.078959
Si    -3.056516    -1.241497     0.114176
Si     2.597966    -2.786207     2.830745
Si     4.208355    -0.099738     2.559136
Si     5.816493    -1.246559    -1.537863
Si     3.417258     0.352154    -2.802441
Si    -3.130700    -1.139456    -3.137856
Si    -5.475920    -2.596180    -1.538372
Si    -4.922829     1.314751     1.055440
Si    -3.312548    -0.239487     3.214238
 C    -1.403204     1.764673    -0.235229
 H    -2.450028     2.043809    -0.325172
 C    -0.543774     2.854850    -0.171059
 C     0.874002     2.754755    -0.023932
 C     1.570937     1.556214     0.082418
 H     2.649422     1.691552     0.131275
 C     3.646183    -1.690206     1.676888
 H     4.580827    -2.255710     1.547631
 C     2.767789    -4.629852     2.458929
 H     3.814595    -4.954617     2.451997
 H     2.312134    -4.938064     1.514906
 H     2.264032    -5.181185     3.262940
 C     0.772570    -2.364250     2.737741
 H     0.575633    -1.316781     2.982244
 H     0.217898    -2.987927     3.449119
 H     0.365777    -2.555063     1.740631
 C     3.094369    -2.687760     4.651828
 H     4.106816    -3.072394     4.815281
 H     2.407426    -3.331923     5.215402
 H     3.034786    -1.686881     5.086603
 C     5.564476    -0.557117     3.793004
 H     6.376396    -1.092383     3.284814
 H     5.223971    -1.180757     4.621250
 H     5.995487     0.357027     4.219150
 C     2.775174     0.764672     3.421506
 H     3.140679     1.654918     3.947876
 H     2.270756     0.130814     4.156939
 H     2.023664     1.090535     2.694602
 C     5.081194     1.213342     1.510114
 H     5.930119     0.804356     0.953362
 H     5.487984     1.950465     2.214929
 H     4.452301     1.770956     0.811911
 C     4.073915    -0.552954    -1.238313
 H     4.314967     0.313978    -0.607122
 C     5.947524    -2.548872    -2.910131
 H     6.539768    -2.166334    -3.748353
 H     4.980184    -2.858543    -3.312970
 H     6.454786    -3.444788    -2.534142
 C     6.608686    -2.032394    -0.013707
 H     6.134428    -2.978089     0.266181
 H     6.613343    -1.376053     0.861310
 H     7.654503    -2.256931    -0.259903
 C     6.950508     0.195072    -1.986874
 H     6.684481     0.659330    -2.941540
 H     7.985732    -0.158453    -2.067021
 H     6.925635     0.977227    -1.219390
 C     4.154351    -0.321321    -4.407516
 H     5.246638    -0.342479    -4.433850
 H     3.820132     0.334607    -5.221170
 H     3.792321    -1.329282    -4.637632
 C     3.950682     2.152074    -2.636618
 H     3.422189     2.650391    -1.817286
 H     3.712103     2.703333    -3.554203
 H     5.025154     2.255057    -2.455148
 C     1.562318     0.370760    -3.158667
 H     1.030564     1.113553    -2.560337
 H     1.072423    -0.593261    -3.008842
 H     1.443023     0.638403    -4.217198
 C     2.488550    -3.236168    -0.769233
 H     1.696491    -3.626134    -0.114862
 C     3.671615    -4.208893    -0.722248
 H     4.153742    -4.248004     0.257445
 H     4.433865    -3.934153    -1.454662
 H     3.343102    -5.227766    -0.967402
 C     1.929949    -3.163928    -2.189517
 H     1.017177    -2.566619    -2.242587
 H     1.688586    -4.165673    -2.568961
 H     2.655500    -2.717457    -2.879689
 C    -4.070532    -1.332545    -1.494344
 H    -4.633327    -0.391595    -1.448185
 C    -2.668944     0.663669    -3.439183
 H    -3.562679     1.295267    -3.503407
 H    -2.145692     0.735476    -4.400847
 H    -2.005225     1.078076    -2.675326
 C    -4.145542    -1.607457    -4.660766
 H    -5.022316    -0.964242    -4.786849
 H    -4.481011    -2.648757    -4.668515
 H    -3.505977    -1.463720    -5.540944
 C    -1.563507    -2.164125    -3.210540
 H    -1.753761    -3.238940    -3.133732
 H    -0.888692    -1.875659    -2.400616
 H    -1.043247    -1.976346    -4.156796
 C    -4.875622    -4.295900    -2.084909
 H    -4.096158    -4.694982    -1.429443
 H    -4.460992    -4.257344    -3.097917
 H    -5.703580    -5.014394    -2.093621
 C    -6.829639    -2.015494    -2.722076
 H    -7.043320    -0.948485    -2.583274
 H    -7.755939    -2.562548    -2.507910
 H    -6.587338    -2.173904    -3.774763
 C    -6.389318    -2.716331     0.108759
 H    -5.775733    -3.036345     0.951771
 H    -7.213506    -3.433654     0.009629
 H    -6.833813    -1.746669     0.361075
 C    -4.067681    -0.352315     1.464507
 H    -4.937018    -1.018221     1.602538
 C    -5.123309     1.778454    -0.770021
 H    -4.205830     1.734983    -1.361569
 H    -5.467236     2.820251    -0.793145
 H    -5.886934     1.177517    -1.276836
 C    -6.696534     1.178214     1.687425
 H    -6.751584     0.937613     2.752736
 H    -7.242799     0.399181     1.141873
 H    -7.229636     2.123297     1.528330
 C    -4.129781     2.846705     1.821576
 H    -3.146811     3.071764     1.401582
 H    -4.023327     2.803447     2.907489
 H    -4.775090     3.702612     1.587524
 C    -4.589883     0.473053     4.417449
 H    -5.465232    -0.185576     4.474259
 H    -4.944895     1.479153     4.185404
 H    -4.143420     0.503415     5.419212
 C    -1.732549     0.776293     3.272520
 H    -0.907190     0.244292     2.789546
 H    -1.453081     0.952279     4.318901
 H    -1.820028     1.742937     2.771958
 C    -2.931572    -1.894435     4.044515
 H    -3.819116    -2.532113     4.116024
 H    -2.614155    -1.668723     5.070858
 H    -2.130592    -2.471540     3.578934
 C    -2.357300    -2.878257     0.801769
 H    -1.757630    -2.492225     1.636515
 C    -3.348925    -3.880078     1.390802
 H    -4.053893    -3.409798     2.080485
 H    -2.814673    -4.657721     1.953120
 H    -3.928189    -4.384202     0.612553
 C    -1.383229    -3.585584    -0.138977
 H    -0.592118    -2.916095    -0.493118
 H    -1.890146    -3.986258    -1.022002
 H    -0.895813    -4.427074     0.372361
 C    -1.209985     4.185906    -0.198552
 C    -2.155945     4.472119    -1.192047
 H    -2.329202     3.744080    -1.980647
 C    -2.859274     5.673356    -1.183374
 H    -3.583332     5.880001    -1.967431
 C    -2.632298     6.608552    -0.175076
 H    -3.181699     7.546130    -0.164343
 C    -1.693941     6.333775     0.819687
 H    -1.514391     7.054626     1.613006
 C    -0.987464     5.135381     0.807170
 H    -0.261994     4.922633     1.586276
 C     1.716346     3.981492    -0.055838
 C     1.620603     4.904242    -1.105759
 H     0.877914     4.749636    -1.882363
 C     2.472459     6.002229    -1.164451
 H     2.389431     6.702748    -1.991253
 C     3.433670     6.201560    -0.173541
 H     4.097839     7.060354    -0.221204
 C     3.536934     5.291895     0.877199
 H     4.278944     5.440295     1.657572
 C     2.686217     4.190856     0.933381
 H     2.758337     3.486362     1.757919
164
TS_12a_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
 C    -1.354491     4.487945    -2.459267
 C    -0.446211     3.486588    -2.851097
 C     0.930546     3.776126    -2.862763
 C     1.383552     5.029485    -2.475213
 C     0.479076     6.013156    -2.075787
 C    -0.889069     5.738285    -2.070997
 C    -0.910885     2.187774    -3.178928
 C    -0.674926     1.891088    -0.186082
 H    -1.174289     2.854586    -0.267554
 C    -1.294564     1.035712    -3.319548
Si    -1.256479     0.126327    -0.628426
Si    -3.157701    -0.786510     0.388827
 C    -2.462682    -2.193077     1.470661
 C    -1.789132    -3.259443     0.607224
Si     0.871562    -0.145724     0.100417
 C     0.658571     1.759184     0.081796
Si     2.820379    -1.423426     0.182060
 C     2.054529    -3.161325    -0.018611
 C     1.550947    -3.363553    -1.450027
 C     3.496920    -1.174628     1.950762
Si     4.757630     0.196692     2.385372
 C     5.861565     0.881676     1.010320
 C     4.152105    -1.085693    -1.126868
Si     3.687445    -0.445581    -2.858250
 C     1.897866     0.059978    -3.090095
 C    -4.417077    -1.446303    -0.871641
Si    -5.989234    -2.292672    -0.234081
 C    -6.673136    -1.608545     1.388415
 C    -3.989741     0.611723     1.373344
Si    -3.276001     1.217303     3.028959
 C    -2.784582    -0.134271     4.252439
 C     5.986591    -0.529944     3.624061
 C     3.982208     1.727039     3.162139
 C     4.036639    -1.663654    -4.255148
 C     4.720615     1.104382    -3.171753
 C    -5.820677    -4.164346     0.002519
 C    -7.350486    -1.930464    -1.493903
 C    -4.680389     2.123339     3.917554
 C    -1.787419     2.359345     2.903028
Si     2.150292    -1.229977     3.304584
 C     2.957210    -1.421264     5.003593
 C     0.999172    -2.716257     3.160768
 C     1.037805     0.295599     3.369033
Si     5.608936    -2.302338    -1.204229
 C     7.078758    -1.430555    -2.012430
 C     5.300486    -3.885370    -2.196756
 C     6.228752    -2.841031     0.494973
 C     2.913617    -4.332875     0.457258
Si    -3.829478    -2.195523    -2.528096
 C    -1.986797    -2.539987    -2.758590
 C    -4.374055    -0.980672    -3.865494
 C    -4.591730    -3.867737    -2.969155
Si    -4.641330     2.075754     0.329029
 C    -3.916703     3.771547     0.737072
 C    -4.399202     1.953361    -1.540038
 C    -6.502880     2.187471     0.616977
 C    -3.455892    -2.850816     2.428517
 H    -1.620113     0.116261    -3.753145
 C     1.602398     2.854414     0.280444
 H     4.082036    -2.092291     2.130641
 H     1.523511    -3.668500     3.032642
 H     0.295323    -2.592275     2.334347
 H     0.408273    -2.781893     4.083307
 H     1.368406     1.121815     2.735577
 H     0.976244     0.676964     4.396262
 H     0.025336     0.031395     3.051636
 H     3.652828    -2.267372     5.037358
 H     2.170180    -1.610204     5.744260
 H     3.497651    -0.525484     5.323781
 H     6.479305    -1.426113     3.230586
 H     5.518778    -0.802649     4.572924
 H     6.769950     0.207133     3.839660
 H     4.789014     2.426771     3.412999
 H     3.430300     1.514176     4.081814
 H     3.310549     2.242882     2.470372
 H     6.489230     0.124868     0.533807
 H     6.533794     1.604436     1.490755
 H     5.319032     1.426420     0.235198
 H     4.646556    -0.200454    -0.706488
 H     5.740086    -3.807858    -3.195968
 H     4.244600    -4.132352    -2.323243
 H     5.778846    -4.733213    -1.692230
 H     5.503799    -3.440064     1.052972
 H     6.519574    -1.992359     1.118323
 H     7.122188    -3.461801     0.350430
 H     6.901173    -1.202156    -3.068495
 H     7.961773    -2.079615    -1.961973
 H     7.330607    -0.491470    -1.507335
 H     5.094248    -1.922144    -4.357751
 H     3.718608    -1.199667    -5.197047
 H     3.471303    -2.594347    -4.143430
 H     4.408139     1.926522    -2.517739
 H     4.590195     1.444891    -4.206095
 H     5.789348     0.934608    -3.007683
 H     1.571275     0.833097    -2.389794
 H     1.200242    -0.776527    -2.992613
 H     1.778667     0.469199    -4.101663
 H     1.168666    -3.140291     0.623546
 H     3.245874    -4.201291     1.493043
 H     3.802910    -4.473639    -0.161668
 H     2.340083    -5.268830     0.414469
 H     0.796671    -2.615477    -1.717117
 H     1.088724    -4.352706    -1.568779
 H     2.357933    -3.286449    -2.185799
 H    -4.838888    -0.499401    -1.237662
 H    -5.463061    -0.852734    -3.849143
 H    -4.098788    -1.341111    -4.863908
 H    -3.929093     0.010038    -3.727486
 H    -5.684653    -3.879613    -2.983590
 H    -4.254438    -4.662845    -2.296728
 H    -4.247107    -4.127262    -3.978202
 H    -1.679066    -3.436132    -2.212886
 H    -1.322610    -1.723704    -2.456431
 H    -1.816490    -2.736793    -3.825367
 H    -4.779304    -4.498853     0.003186
 H    -6.338663    -4.712164    -0.791023
 H    -6.264894    -4.466567     0.957729
 H    -7.108589    -2.279198    -2.502593
 H    -7.532748    -0.850155    -1.554266
 H    -8.292156    -2.405565    -1.193527
 H    -6.002075    -1.753584     2.238975
 H    -7.601738    -2.149976     1.611732
 H    -6.927458    -0.546678     1.326417
 H    -4.929037     0.143997     1.705779
 H    -3.384619     1.673595    -1.841738
 H    -4.594425     2.949075    -1.958777
 H    -5.099402     1.268326    -2.026757
 H    -6.750092     2.219893     1.683813
 H    -7.021498     1.327439     0.177689
 H    -6.914207     3.090022     0.149421
 H    -2.854760     3.838719     0.484793
 H    -4.038407     4.075689     1.779504
 H    -4.446244     4.505968     0.116753
 H    -5.526973     1.446841     4.089046
 H    -5.059217     2.991638     3.369806
 H    -4.338704     2.475597     4.898479
 H    -1.030207     1.972769     2.217520
 H    -1.325479     2.448368     3.893301
 H    -2.056553     3.364215     2.570080
 H    -3.639043    -0.737849     4.573651
 H    -2.393080     0.371081     5.144449
 H    -2.004197    -0.808752     3.892834
 H    -1.677114    -1.704087     2.061561
 H    -4.007027    -2.122000     3.025717
 H    -2.931011    -3.518227     3.125551
 H    -4.186020    -3.459673     1.888446
 H    -1.006414    -2.836638    -0.030616
 H    -2.517001    -3.755926    -0.045406
 H    -1.326868    -4.035892     1.231538
 H     1.632533     3.001821    -3.151408
 H     2.450079     5.229296    -2.454082
 H     0.840672     6.986707    -1.757677
 H    -1.597400     6.500635    -1.757780
 H    -2.416019     4.261607    -2.445630
 C     2.926384     2.716226    -0.158453
 C     3.829102     3.769119    -0.055295
 C     3.428430     4.974182     0.521607
 C     2.120612     5.114623     0.989349
 C     1.214032     4.068254     0.867107
 H     3.227437     1.768551    -0.595783
 H     4.847896     3.648101    -0.413894
 H     4.134092     5.794963     0.617006
 H     1.807157     6.047187     1.451304
 H     0.196670     4.177269     1.230771
164
TS_15a_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
 C     2.587853     2.936287    -1.315034
 C     1.461482     2.400985    -1.957328
 C     1.194758     2.811837    -3.275617
 C     2.019358     3.731803    -3.912581
 C     3.126891     4.264179    -3.249857
 C     3.408284     3.861033    -1.945372
 C     0.592773     1.468868    -1.253398
 C    -0.730113     1.228343    -1.536884
Si    -1.248869    -0.112220    -0.331402
Si    -3.403246    -0.632910     0.479266
 C    -4.119602    -1.776600    -0.862693
Si    -4.134442    -1.002191    -2.601463
 C    -5.708902    -1.556595    -3.479363
Si     0.916028     0.361536     0.304482
Si     2.626698    -1.316684     0.447827
 C     3.922945    -0.953288     1.802785
Si     5.029700    -2.369780     2.395052
 C     4.258462    -3.320346     3.829215
 C     0.211533     2.385401     2.009899
 C     0.462248     3.445156     1.445013
 C     0.883614     4.573246     0.703620
 C    -4.665504     0.781758     0.662405
Si    -4.134710     2.491311     1.293555
 C    -5.548503     3.742592     1.171315
 C    -2.957973    -1.523926     2.113745
 C    -2.114840    -0.648518     3.045929
Si    -6.433720     0.338261     1.213051
 C    -6.762245     0.780562     3.017481
 C    -6.998980    -1.451239     0.970618
 C    -7.642971     1.280669     0.109304
 C     3.569096    -1.634828    -1.180416
Si     2.631136    -2.349592    -2.676360
 C     3.844439    -2.787390    -4.064253
 C     1.506264    -2.825847     0.805304
 C     0.645104    -2.688601     2.056786
Si     4.829528    -0.336376    -1.798159
 C     5.363712     0.980638    -0.550474
 C     6.423410    -1.256952    -2.221368
 C     4.279248     0.636094    -3.313425
 C     2.172426    -4.200947     0.795698
Si     3.433230     0.254218     3.184141
 C     3.508370     2.007962     2.503170
 C     4.628772     0.322618     4.648290
 C     1.757418    -0.099651     3.962188
 C    -4.126060    -2.092960     2.918429
Si    -3.498964    -3.564073    -0.921121
 C    -4.067852    -4.589140     0.558150
 C    -1.626151    -3.667438    -0.970555
 C    -4.203182    -4.503885    -2.402292
 C    -2.607654    -1.441537    -3.613874
 C    -4.204540     0.887741    -2.665268
 C    -2.811127     3.228260     0.187625
 C    -3.520280     2.537714     3.071096
 C     6.692849    -1.665720     2.958281
 C     5.562405    -3.576402     1.042744
 C     1.298255    -1.181465    -3.285374
 C     1.787789    -4.021960    -2.426278
 H    -1.275143     1.760285    -2.318853
 H    -0.155643     1.742452     2.779095
 H    -5.185540    -1.871072    -0.614617
 H    -5.137136    -4.465357     0.764399
 H    -3.512657    -4.363198     1.472319
 H    -3.901933    -5.649239     0.329281
 H    -1.189582    -3.066999    -1.773041
 H    -1.310905    -4.708559    -1.110913
 H    -1.197375    -3.314036    -0.027997
 H    -5.296950    -4.556236    -2.350267
 H    -3.826432    -5.533890    -2.371994
 H    -3.932212    -4.084280    -3.374778
 H    -6.589348    -1.243300    -2.903947
 H    -5.770053    -2.638792    -3.618358
 H    -5.779607    -1.085559    -4.467225
 H    -2.715137    -1.026677    -4.623682
 H    -2.429620    -2.515373    -3.713326
 H    -1.710048    -0.994619    -3.172593
 H    -5.184920     1.287425    -2.382600
 H    -4.024588     1.188058    -3.705544
 H    -3.444010     1.375224    -2.050110
 H    -4.843234     1.015796    -0.396660
 H    -6.597608     1.842480     3.222332
 H    -6.132998     0.211350     3.709341
 H    -7.806603     0.554200     3.263873
 H    -6.327453    -2.212319     1.369073
 H    -7.179084    -1.671103    -0.087921
 H    -7.962222    -1.561441     1.485323
 H    -7.597083     2.365637     0.220458
 H    -8.669107     0.963339     0.332258
 H    -7.452398     1.042309    -0.945008
 H    -5.907627     3.838758     0.140626
 H    -5.151747     4.721806     1.468049
 H    -6.408609     3.531215     1.812789
 H    -1.889166     2.644123     0.182877
 H    -2.563765     4.232475     0.552274
 H    -3.166456     3.325082    -0.844912
 H    -2.484637     2.197223     3.141064
 H    -4.131524     1.936738     3.751522
 H    -3.545183     3.574417     3.427600
 H    -2.326370    -2.362353     1.784999
 H    -4.725349    -2.806934     2.353903
 H    -4.789747    -1.293311     3.260326
 H    -3.756493    -2.610980     3.814119
 H    -1.324054    -0.109426     2.512828
 H    -1.639172    -1.255686     3.826492
 H    -2.742557     0.093753     3.544665
 H     4.647494    -0.344302     1.246272
 H     4.538235     2.261029     2.225749
 H     3.177044     2.722030     3.266041
 H     2.864046     2.152036     1.634996
 H     5.620229     0.679719     4.352674
 H     4.749936    -0.624932     5.180958
 H     4.222284     1.048557     5.364469
 H     1.779688    -1.032630     4.536130
 H     0.954071    -0.179516     3.227406
 H     1.505896     0.710681     4.657150
 H     3.266514    -3.714219     3.589856
 H     4.150111    -2.681394     4.711854
 H     4.893617    -4.167953     4.112365
 H     6.662511    -1.197869     3.944003
 H     7.063775    -0.920297     2.243744
 H     7.433564    -2.473747     2.996907
 H     4.754406    -4.113605     0.546148
 H     6.223104    -4.325040     1.498394
 H     6.148698    -3.056761     0.276848
 H     4.233616    -2.460928    -0.875432
 H     4.532747     1.439348    -0.012877
 H     5.867132     1.779598    -1.108564
 H     6.081336     0.596890     0.183621
 H     6.266359    -2.078486    -2.925909
 H     6.884003    -1.674590    -1.318141
 H     7.150026    -0.566980    -2.667675
 H     3.398094     1.244469    -3.105750
 H     4.064456     0.019955    -4.188988
 H     5.087892     1.326351    -3.582953
 H     4.533095    -3.571220    -3.725399
 H     4.444871    -1.962713    -4.452510
 H     3.272017    -3.203656    -4.902772
 H     0.501205    -1.115768    -2.537665
 H     0.855934    -1.565492    -4.212353
 H     1.655689    -0.166045    -3.468993
 H     2.504214    -4.818651    -2.198856
 H     1.317372    -4.278192    -3.384872
 H     1.004086    -4.036162    -1.668507
 H     0.826363    -2.780888    -0.055437
 H     2.820038    -4.349455    -0.069561
 H     1.406664    -4.988296     0.767487
 H     2.770827    -4.365036     1.695403
 H     0.044658    -1.776035     2.040363
 H     1.253404    -2.670193     2.966401
 H    -0.049194    -3.536418     2.143705
 H     0.347636     2.383407    -3.804038
 H     1.804799     4.028934    -4.935987
 H     3.769279     4.982908    -3.751120
 H     4.261510     4.271999    -1.414541
 H     2.794446     2.635469    -0.294630
 C     0.246128     4.938473    -0.497562
 C     0.720343     6.009935    -1.239719
 C     1.830367     6.734746    -0.803892
 C     2.464687     6.384305     0.388434
 C     1.998743     5.313885     1.140830
 H    -0.591713     4.348534    -0.848830
 H     0.236712     6.266414    -2.177542
 H     2.204502     7.565313    -1.395923
 H     3.330486     6.945156     0.730319
 H     2.494879     5.025149     2.061990
164
TS_23a_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
 C    -1.802667     4.390067    -2.629492
 C    -0.779609     3.404448    -2.641287
 C     0.572996     3.835530    -2.722648
 C     0.875695     5.184294    -2.765587
 C    -0.140465     6.146688    -2.738002
 C    -1.475671     5.736292    -2.674451
 C    -1.080291     2.060627    -2.454946
 C    -0.677562     1.951430    -0.057821
 H    -1.159174     2.919543     0.046740
 C    -1.388049     0.795568    -2.449028
Si    -1.298710     0.261352    -0.630316
Si    -3.124938    -0.795881     0.390959
 C    -2.351542    -2.131752     1.506895
 C    -1.619958    -3.190963     0.683477
Si     0.879030    -0.106496     0.117631
 C     0.673042     1.740450     0.170086
Si     2.869136    -1.341887     0.173333
 C     2.169789    -3.114024     0.048384
 C     1.673078    -3.391773    -1.371567
 C     3.585786    -1.034642     1.915723
Si     4.836100     0.362435     2.293599
 C     5.873533     1.045870     0.867732
 C     4.151577    -1.009488    -1.188830
Si     3.612065    -0.447177    -2.926412
 C     1.802230     0.011259    -3.110531
 C    -4.313684    -1.568625    -0.872210
Si    -5.837509    -2.510195    -0.255697
 C    -6.612238    -1.848853     1.334164
 C    -4.061848     0.530039     1.385389
Si    -3.368721     1.202662     3.025802
 C    -2.873472    -0.101533     4.299565
 C     6.125981    -0.329045     3.492343
 C     4.071734     1.881925     3.100246
 C     3.950943    -1.700131    -4.294928
 C     4.590328     1.118019    -3.329217
 C    -5.550249    -4.362304     0.014926
 C    -7.183415    -2.258043    -1.558249
 C    -4.760538     2.146354     3.892521
 C    -1.872534     2.326904     2.878094
Si     2.302435    -1.129890     3.327330
 C     3.200691    -1.331026     4.978520
 C     1.158856    -2.626689     3.224046
 C     1.167561     0.373015     3.482097
Si     5.651716    -2.175239    -1.271447
 C     7.061425    -1.272913    -2.148718
 C     5.390710    -3.798230    -2.210563
 C     6.334782    -2.646086     0.423147
 C     3.077542    -4.232690     0.560815
Si    -3.622001    -2.301895    -2.490976
 C    -1.749693    -2.535337    -2.607239
 C    -4.187374    -1.145917    -3.869863
 C    -4.256742    -4.022949    -2.942744
Si    -4.849967     1.939701     0.360218
 C    -4.081461     3.645005     0.611049
 C    -4.821420     1.740772    -1.518622
 C    -6.674153     2.054633     0.830556
 C    -3.328953    -2.813752     2.464669
 H    -1.611650     0.191963    -3.328809
 C     1.635187     2.831634     0.360254
 H     4.201518    -1.935227     2.081115
 H     1.681166    -3.578272     3.084668
 H     0.424096    -2.512099     2.423159
 H     0.601471    -2.688041     4.167708
 H     1.446311     1.210685     2.840714
 H     1.159909     0.734020     4.518296
 H     0.143097     0.091580     3.222025
 H     3.942165    -2.137419     4.953824
 H     2.463268    -1.581655     5.751222
 H     3.707052    -0.414832     5.297449
 H     6.561229    -1.267871     3.132660
 H     5.718628    -0.517021     4.488554
 H     6.945136     0.392437     3.600959
 H     4.876488     2.598925     3.304148
 H     3.578305     1.660200     4.051135
 H     3.350007     2.381379     2.448649
 H     6.513194     0.297429     0.393977
 H     6.533296     1.805757     1.306266
 H     5.289263     1.546924     0.094575
 H     4.627232    -0.092072    -0.817297
 H     5.714854    -3.705813    -3.251286
 H     4.357889    -4.151986    -2.220027
 H     6.000980    -4.581997    -1.745810
 H     5.638367    -3.241485     1.019183
 H     6.626092    -1.774301     1.012797
 H     7.236025    -3.253261     0.270404
 H     6.834975    -1.076614    -3.201805
 H     7.968698    -1.888632    -2.117147
 H     7.295378    -0.313596    -1.673984
 H     5.016166    -1.897213    -4.446297
 H     3.556643    -1.291587    -5.233583
 H     3.451577    -2.658359    -4.120040
 H     4.278983     1.955636    -2.694470
 H     4.415837     1.418506    -4.369355
 H     5.668153     0.982162    -3.196274
 H     1.494681     0.802651    -2.422330
 H     1.124338    -0.833877    -2.957387
 H     1.637842     0.385009    -4.129523
 H     1.286731    -3.104722     0.694939
 H     3.420906    -4.045724     1.584333
 H     3.962951    -4.368669    -0.065204
 H     2.538015    -5.189563     0.567074
 H     0.910245    -2.668952    -1.677704
 H     1.224703    -4.391626    -1.446133
 H     2.481424    -3.336902    -2.107168
 H    -4.792784    -0.664288    -1.271112
 H    -5.282601    -1.119504    -3.919694
 H    -3.819059    -1.485009    -4.845392
 H    -3.844462    -0.118080    -3.716528
 H    -5.344892    -4.099366    -3.015856
 H    -3.909743    -4.787448    -2.240708
 H    -3.843505    -4.274885    -3.927896
 H    -1.457965    -3.503882    -2.191506
 H    -1.142471    -1.773076    -2.112660
 H    -1.466929    -2.536410    -3.667449
 H    -4.489628    -4.623425     0.072257
 H    -5.988539    -4.952461    -0.795949
 H    -6.020715    -4.685107     0.950728
 H    -6.887008    -2.597401    -2.555595
 H    -7.439681    -1.193820    -1.635046
 H    -8.098023    -2.796171    -1.281553
 H    -5.966404    -1.951580     2.210195
 H    -7.519480    -2.435649     1.528492
 H    -6.918175    -0.802017     1.251607
 H    -4.949164    -0.019107     1.737517
 H    -3.834548     1.480730    -1.912230
 H    -5.095448     2.712059    -1.950609
 H    -5.549133     1.014582    -1.894476
 H    -6.828831     2.096740     1.912995
 H    -7.232108     1.193361     0.445161
 H    -7.122987     2.953831     0.391573
 H    -3.065272     3.697602     0.209338
 H    -4.058264     3.985296     1.648946
 H    -4.686517     4.363701     0.043937
 H    -5.626825     1.494432     4.058695
 H    -5.107821     3.027301     3.345023
 H    -4.413206     2.485506     4.876113
 H    -1.034684     1.821249     2.393304
 H    -1.550788     2.607306     3.888581
 H    -2.074870     3.245173     2.323145
 H    -3.717372    -0.716978     4.627142
 H    -2.508652     0.440653     5.181447
 H    -2.070336    -0.767114     3.973878
 H    -1.597368    -1.591932     2.097312
 H    -3.936981    -2.101508     3.024909
 H    -2.787418    -3.431058     3.194098
 H    -4.008877    -3.477792     1.923742
 H    -0.841855    -2.753489     0.051635
 H    -2.314557    -3.731836     0.030022
 H    -1.141431    -3.933812     1.335554
 H     1.362991     3.093315    -2.716274
 H     1.917025     5.492354    -2.801826
 H     0.106267     7.204080    -2.762731
 H    -2.270314     6.478035    -2.657621
 H    -2.838498     4.070950    -2.568301
 C     2.906492     2.743967    -0.221594
 C     3.803160     3.804642    -0.146484
 C     3.452595     4.964233     0.543767
 C     2.200223     5.053437     1.152888
 C     1.295979     4.001263     1.056152
 H     3.167143     1.834691    -0.755569
 H     4.777738     3.726409    -0.620847
 H     4.153461     5.791665     0.612310
 H     1.926539     5.950313     1.702318
 H     0.319717     4.072990     1.526882
164
TS_56a_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
 C    -2.275744     3.523141     1.001312
 C    -1.020211     3.018251     1.370858
 C    -0.317997     3.711759     2.377357
 C    -0.829081     4.872881     2.943989
 C    -2.060377     5.379481     2.527448
 C    -2.783936     4.688790     1.557587
 C    -0.417679     1.865221     0.705552
 C     0.939201     1.544610     0.832847
Si     1.206367    -0.131929     0.181058
Si     3.352778    -0.984311    -0.224384
 C     4.078507    -1.233732     1.525154
Si     4.220287     0.321648     2.616649
 C     5.772067     0.171771     3.681247
Si    -0.979203     0.384432    -0.405837
Si    -2.604384    -1.316970    -0.002344
 C    -3.726416    -1.668244    -1.500137
Si    -4.989594    -3.081012    -1.416394
 C    -4.307737    -4.718281    -2.080784
 C    -0.976109     1.372450    -2.017458
 C    -0.860858     2.620599    -1.661763
 C    -1.007200     4.007489    -1.642773
 C     4.392978     0.257856    -1.208722
Si     3.539473     1.244405    -2.606491
 C     4.624058     1.608115    -4.111006
 C     3.193135    -2.675111    -1.085065
 C     2.559324    -2.628077    -2.473326
Si     6.217680    -0.104862    -1.543582
 C     6.501966    -0.995836    -3.188712
 C     7.103006    -1.081621    -0.191182
 C     7.129782     1.551687    -1.524004
 C    -3.717917    -0.841504     1.463854
Si    -2.971997    -0.853591     3.215668
 C    -4.299474    -0.404946     4.493561
 C    -1.550296    -2.834391     0.478380
 C    -0.556010    -3.305905    -0.577713
Si    -4.865210     0.647964     1.123621
 C    -4.625950     1.474188    -0.570154
 C    -6.653651     0.044151     1.118900
 C    -4.805031     2.013037     2.422633
 C    -2.367615    -4.038291     0.948178
Si    -2.992964    -1.473137    -3.250275
 C    -3.583482     0.199821    -3.890825
 C    -3.549427    -2.729274    -4.550238
 C    -1.113975    -1.610566    -3.364180
 C     4.534121    -3.409497    -1.170939
Si     3.362645    -2.677815     2.541576
 C     3.829411    -4.392568     1.898809
 C     1.487319    -2.632478     2.632194
 C     4.047843    -2.727645     4.303821
 C     2.707866     0.586957     3.710996
 C     4.486490     1.958426     1.708932
 C     3.026913     2.879919    -1.831857
 C     1.993785     0.498577    -3.373136
 C    -6.472255    -2.510463    -2.442535
 C    -5.758862    -3.470414     0.264310
 C    -1.497419     0.286784     3.395472
 C    -2.385726    -2.546536     3.820575
 H     1.640309     2.246141     1.287397
 H    -0.997055     0.997545    -3.039714
 H     5.126084    -1.520608     1.348161
 H     4.913423    -4.518571     1.800150
 H     3.367752    -4.656330     0.944468
 H     3.486632    -5.123952     2.641887
 H     1.095237    -1.672825     2.980234
 H     1.131312    -3.413985     3.315092
 H     1.052438    -2.829646     1.647870
 H     5.132451    -2.885683     4.300398
 H     3.597200    -3.587884     4.814704
 H     3.837443    -1.841916     4.907558
 H     6.664653     0.093402     3.048325
 H     5.763909    -0.690313     4.351513
 H     5.888129     1.072957     4.295739
 H     2.833117     1.519466     4.275215
 H     2.548753    -0.215978     4.435728
 H     1.794647     0.681033     3.115224
 H     5.443374     1.983935     1.176156
 H     4.522996     2.749700     2.468976
 H     3.694805     2.223716     1.004365
 H     4.490424     1.057961    -0.463959
 H     6.888628    -0.306695    -3.946388
 H     5.580357    -1.434514    -3.584709
 H     7.231972    -1.805020    -3.072792
 H     6.749404    -2.109213    -0.076197
 H     7.032407    -0.579728     0.779795
 H     8.168109    -1.129014    -0.452506
 H     6.653762     2.323304    -2.134860
 H     8.160129     1.429877    -1.879813
 H     7.184401     1.934705    -0.497518
 H     5.573840     2.101672    -3.891274
 H     4.052092     2.276883    -4.766925
 H     4.838614     0.700425    -4.683840
 H     2.284102     2.686014    -1.050063
 H     2.564905     3.541927    -2.572830
 H     3.874879     3.408277    -1.380593
 H     1.282222     0.138027    -2.627356
 H     2.213609    -0.315635    -4.068548
 H     1.493542     1.295916    -3.935975
 H     2.522511    -3.251022    -0.431699
 H     5.053300    -3.455963    -0.211675
 H     5.199945    -2.920586    -1.888528
 H     4.389852    -4.441869    -1.516986
 H     1.585626    -2.133349    -2.479259
 H     2.418841    -3.643619    -2.867313
 H     3.205600    -2.092164    -3.176929
 H    -4.398719    -0.798898    -1.472187
 H    -4.674954     0.186862    -4.002957
 H    -3.153228     0.418524    -4.875546
 H    -3.329439     1.024208    -3.219486
 H    -4.631845    -2.824270    -4.667249
 H    -3.138842    -3.725907    -4.365135
 H    -3.146494    -2.386905    -5.512468
 H    -0.814123    -2.659472    -3.450834
 H    -0.566971    -1.184820    -2.520680
 H    -0.768109    -1.098921    -4.270402
 H    -3.216119    -4.711408    -2.162680
 H    -4.710603    -4.942339    -3.073468
 H    -4.584311    -5.544980    -1.416671
 H    -6.203533    -2.159917    -3.443082
 H    -6.980044    -1.682511    -1.931935
 H    -7.203421    -3.319880    -2.555824
 H    -5.055199    -3.885884     0.988070
 H    -6.530924    -4.231550     0.089040
 H    -6.256016    -2.610292     0.718974
 H    -4.428165    -1.682487     1.502556
 H    -3.600880     1.453278    -0.952510
 H    -4.927321     2.526007    -0.497681
 H    -5.266243     1.014329    -1.330672
 H    -6.896247    -0.522415     2.025634
 H    -6.869557    -0.592245     0.254154
 H    -7.335685     0.902068     1.072955
 H    -3.803158     2.245051     2.788933
 H    -5.437441     1.756141     3.276812
 H    -5.206261     2.933232     1.982987
 H    -4.106007    -0.956249     5.421259
 H    -5.307854    -0.675057     4.158969
 H    -4.301166     0.659873     4.738695
 H    -0.688652     0.000081     2.714105
 H    -1.106252     0.219429     4.418022
 H    -1.733999     1.334218     3.195542
 H    -3.186340    -3.294207     3.833933
 H    -2.063325    -2.403100     4.860332
 H    -1.535473    -2.958827     3.273774
 H    -0.969147    -2.457191     1.330555
 H    -3.126969    -3.773468     1.684247
 H    -1.711588    -4.788554     1.410326
 H    -2.868128    -4.525279     0.106248
 H     0.127049    -2.512337    -0.888708
 H    -1.069915    -3.675856    -1.471213
 H     0.054767    -4.132876    -0.189337
 H     0.631324     3.322422     2.731680
 H    -0.263105     5.384930     3.718276
 H    -2.454459     6.294512     2.960901
 H    -3.745976     5.064883     1.221337
 H    -2.838932     3.007073     0.236498
 C    -0.023083     4.862181    -1.087375
 C    -0.276540     6.213466    -0.932814
 C    -1.509958     6.756090    -1.308903
 C    -2.491531     5.927587    -1.857521
 C    -2.252278     4.572575    -2.024368
 H     0.913009     4.432805    -0.750534
 H     0.483382     6.851860    -0.490627
 H    -1.705703     7.815126    -1.167374
 H    -3.452157     6.343017    -2.151271
 H    -3.017176     3.918992    -2.433551
164
TS_34a_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
 C    -1.759322     4.360354    -2.346863
 C    -1.029145     3.977737    -1.210459
 C    -0.468151     4.985805    -0.413841
 C    -0.623029     6.327924    -0.743622
 C    -1.343382     6.692570    -1.880250
 C    -1.909546     5.701428    -2.681949
 C    -0.880602     2.552497    -0.856890
 C    -0.633648     2.197882     0.559820
 H    -1.158439     2.842684     1.264704
 C    -1.007805     1.529938    -1.752789
Si    -1.001445     0.088981    -0.626771
Si    -3.015307    -0.731395     0.317887
 C    -2.361183    -1.392503     1.978267
 C    -1.497082    -2.634442     1.753801
Si     0.991792    -0.232873     0.394550
 C     0.368307     1.374069     1.137597
Si     3.091856    -0.592184    -0.657212
 C     2.718076    -1.014819    -2.483367
 C     1.859187     0.018530    -3.209449
 C     3.768708    -2.110955     0.271189
Si     3.812285    -1.871489     2.156413
 C     3.921825    -0.073429     2.723123
 C     4.429676     0.761486    -0.527624
Si     4.090300     2.487979    -1.241669
 C     2.371645     3.076413    -0.807626
 C    -3.791845    -2.105929    -0.760079
Si    -5.026068    -3.301388     0.060164
 C    -6.288344    -2.427943     1.158613
 C    -4.335976     0.610252     0.522668
Si    -4.129420     2.012217     1.800291
 C    -2.922906     1.704654     3.216252
 C     5.393155    -2.658881     2.826622
 C     2.322920    -2.639305     3.021162
 C     4.302504     2.670666    -3.118037
 C     5.253740     3.725673    -0.409427
 C    -4.307922    -4.725560     1.067144
 C    -6.040166    -4.125235    -1.304876
 C    -5.833567     2.163399     2.604097
 C    -3.664171     3.690209     1.070768
Si     3.154856    -3.825538    -0.223044
 C     3.876752    -5.176541     0.885587
 C     3.731393    -4.353996    -1.943835
 C     1.283008    -3.974265    -0.182682
Si     6.281536     0.328621    -0.748081
 C     7.193356     0.980573     0.771727
 C     7.058161     1.114222    -2.281334
 C     6.851489    -1.474898    -0.872094
 C     4.012420    -1.254824    -3.264044
Si    -2.743578    -2.929895    -2.105303
 C    -1.260573    -1.866037    -2.585538
 C    -3.752022    -3.058736    -3.693814
 C    -2.078449    -4.628908    -1.660721
Si    -5.196288     1.146680    -1.095796
 C    -5.802668     2.932169    -1.150354
 C    -4.132011     0.970542    -2.637755
 C    -6.756469     0.113311    -1.356271
 C    -3.408730    -1.648578     3.064105
 H    -1.002658     1.666592    -2.829501
 C     0.686679     1.672261     2.552019
 H     4.828074    -2.149966    -0.005134
 H     4.812705    -4.225218    -2.069320
 H     3.230160    -3.829308    -2.760940
 H     3.518394    -5.424248    -2.060482
 H     0.899449    -3.916333     0.838707
 H     0.972032    -4.935098    -0.609068
 H     0.801239    -3.179791    -0.761608
 H     4.970235    -5.199806     0.810035
 H     3.505938    -6.151074     0.543929
 H     3.615653    -5.077139     1.942304
 H     6.277633    -2.162024     2.409235
 H     5.471379    -3.725848     2.600758
 H     5.440110    -2.542315     3.916366
 H     2.306428    -2.329784     4.073050
 H     2.329371    -3.733157     2.995204
 H     1.398004    -2.292481     2.550686
 H     4.907263     0.353020     2.510710
 H     3.781925    -0.045179     3.810142
 H     3.159986     0.586224     2.299548
 H     4.396576     0.991972     0.547712
 H     6.932144     2.197849    -2.340972
 H     6.667673     0.680721    -3.208008
 H     8.135544     0.908400    -2.255785
 H     6.339399    -2.062645    -1.638388
 H     6.792906    -2.015485     0.077524
 H     7.912973    -1.438806    -1.150482
 H     6.948374     2.021379     1.001467
 H     8.277754     0.914486     0.621229
 H     6.950760     0.377584     1.654591
 H     3.381875     3.070493    -3.558373
 H     4.536307     1.737147    -3.634135
 H     5.107087     3.378744    -3.345779
 H     5.143142     3.692223     0.681099
 H     4.987822     4.739434    -0.734290
 H     6.311244     3.571684    -0.644967
 H     2.215452     3.072098     0.274980
 H     1.594807     2.448002    -1.249029
 H     2.227508     4.100810    -1.171724
 H     2.149459    -1.955934    -2.453000
 H     4.642108    -2.018840    -2.805384
 H     4.602387    -0.334989    -3.324551
 H     3.800802    -1.574626    -4.293718
 H     0.909608     0.186953    -2.699407
 H     1.645098    -0.306072    -4.237371
 H     2.362486     0.986998    -3.273495
 H    -4.484285    -1.519725    -1.384459
 H    -4.600782    -3.741527    -3.605475
 H    -3.115959    -3.421799    -4.510158
 H    -4.143346    -2.079254    -3.993753
 H    -2.875458    -5.376930    -1.598433
 H    -1.537346    -4.618939    -0.710007
 H    -1.376669    -4.958300    -2.436111
 H    -0.510753    -1.795292    -1.780345
 H    -1.565397    -0.864188    -2.913627
 H    -0.715956    -2.307751    -3.429259
 H    -3.918064    -4.426745     2.042767
 H    -3.515368    -5.264395     0.542210
 H    -5.123694    -5.437386     1.247882
 H    -5.457552    -4.867264    -1.861322
 H    -6.440743    -3.402052    -2.023890
 H    -6.891604    -4.650180    -0.854807
 H    -5.844383    -1.852924     1.974194
 H    -6.931037    -3.192552     1.613226
 H    -6.934052    -1.759247     0.583890
 H    -5.133527     0.014767     1.000541
 H    -3.259200     1.623029    -2.565199
 H    -4.719353     1.277551    -3.511782
 H    -3.770622    -0.044684    -2.821831
 H    -7.443911     0.212421    -0.507957
 H    -6.560507    -0.952637    -1.505345
 H    -7.281933     0.476059    -2.248114
 H    -4.985688     3.646238    -1.282031
 H    -6.376431     3.228930    -0.267284
 H    -6.466840     3.025391    -2.018943
 H    -6.096367     1.242429     3.139532
 H    -6.622033     2.351552     1.866321
 H    -5.853891     2.984622     3.330363
 H    -2.984420     4.215566     1.751157
 H    -4.546851     4.322932     0.939341
 H    -3.162415     3.619176     0.104581
 H    -3.246073     0.915984     3.899800
 H    -2.864791     2.632966     3.798981
 H    -1.907811     1.472674     2.889656
 H    -1.694579    -0.596070     2.335339
 H    -4.141636    -0.841274     3.151699
 H    -2.922200    -1.758995     4.042085
 H    -3.961782    -2.571484     2.875606
 H    -0.641654    -2.401820     1.114174
 H    -2.061743    -3.446495     1.288058
 H    -1.098388    -3.011574     2.705429
 H     0.108820     4.705069     0.460122
 H    -0.175383     7.092035    -0.113563
 H    -1.467909     7.741080    -2.136652
 H    -2.482868     5.975050    -3.563813
 H    -2.232567     3.597287    -2.957745
 C     0.931669     2.995043     2.959376
 C     1.256414     3.289497     4.279163
 C     1.322994     2.270057     5.229659
 C     1.066807     0.954869     4.845310
 C     0.753890     0.660179     3.522672
 H     0.898187     3.789278     2.219635
 H     1.463741     4.317014     4.567002
 H     1.568996     2.501597     6.262530
 H     1.103088     0.154118     5.579485
 H     0.543132    -0.359235     3.216287
164
TS_67a_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
 C    -0.536118     4.943058    -0.766774
 C    -0.149141     4.028188     0.224896
 C     0.759115     4.452809     1.206868
 C     1.270212     5.746317     1.191441
 C     0.880171     6.644404     0.199124
 C    -0.026284     6.236185    -0.779670
 C    -0.603332     2.624476     0.192809
 C    -1.008318     1.976908    -0.927779
Si    -1.010413     0.219712    -0.373680
Si    -3.167725    -0.634968     0.071464
 C    -3.340926    -0.303333     1.939497
 C    -4.702377    -0.519515     2.600922
Si     1.037746    -0.488201     0.296738
Si     3.215439    -0.839188    -0.534197
 C     2.919912    -1.985487    -2.030566
 C     4.214668    -2.325949    -2.771185
 C     0.607452     0.817144     1.523024
 C    -0.426823     1.793895     1.432277
 C    -1.137872     2.254113     2.642004
 C     4.066684    -1.684907     0.941905
Si     3.764128    -3.530918     1.217833
 C     4.674456    -4.157753     2.751882
 C     4.335651     0.630100    -1.005335
Si     6.231260     0.405059    -1.103881
 C     7.002490     1.681640     0.053133
Si     3.981689    -0.683467     2.553404
 C     3.800962     1.187515     2.336012
 C     5.617355    -0.873865     3.475382
 C     2.559029    -1.255549     3.653991
 C    -3.463815    -2.432920    -0.509601
Si    -2.128339    -3.781623    -0.330748
 C    -0.634516    -3.428534    -1.418969
 C    -4.243748     0.424508    -1.084077
Si    -3.654310     0.283643    -2.891993
 C    -3.524338     1.877854    -3.888725
Si    -5.196299    -3.120988    -0.105631
 C    -6.576192    -1.829677    -0.018736
 C    -5.186331    -4.114669     1.496466
 C    -5.802910    -4.243421    -1.499145
Si     3.742530     1.870394    -2.312240
 C     1.925161     2.229564    -2.074302
 C     4.008261     1.375537    -4.123022
 C     4.623394     3.515816    -2.019139
 C     1.892980    -1.417962    -3.015404
 C     6.926560     0.695008    -2.835415
 C     7.019233    -1.239965    -0.588115
Si    -4.998586     2.118242    -0.678988
 C    -3.929737     3.626164    -1.009657
 C    -5.605438     2.352096     1.088830
 C    -6.557423     2.214382    -1.745958
 C    -1.940053    -0.493625    -3.106115
 C    -4.896210    -0.824596    -3.777545
 C    -2.285785    -1.058752     2.750486
 C    -2.732184    -5.453949    -0.974465
 C    -1.517145    -4.068123     1.417456
 C     4.482664    -4.587777    -0.173366
 C     1.949547    -3.969757     1.386987
 H     0.952989     0.637506     2.543518
 H    -0.967164     2.433208    -1.912707
 H     5.131593    -1.649078     0.685670
 H     5.522943    -4.322792    -0.394696
 H     3.910328    -4.530983    -1.102848
 H     4.477732    -5.636085     0.150715
 H     1.503280    -3.531914     2.283572
 H     1.831984    -5.059036     1.446730
 H     1.369107    -3.608225     0.534445
 H     5.754964    -3.993425     2.667075
 H     4.514350    -5.239689     2.839098
 H     4.336330    -3.700842     3.686132
 H     6.448137    -0.516523     2.854119
 H     5.834607    -1.906116     3.761203
 H     5.609595    -0.266276     4.388517
 H     2.407516    -0.547534     4.477715
 H     2.750856    -2.238337     4.095671
 H     1.625603    -1.330327     3.084736
 H     4.727256     1.641743     1.969544
 H     3.598298     1.623233     3.323101
 H     2.982934     1.488338     1.674594
 H     4.245837     1.253985    -0.102987
 H     6.705767     1.688985    -3.232826
 H     6.564889    -0.043176    -3.558563
 H     8.017993     0.596345    -2.785042
 H     6.545425    -2.122904    -1.024230
 H     7.064975    -1.373745     0.497619
 H     8.056049    -1.217968    -0.947731
 H     6.621978     2.692016    -0.126176
 H     8.092077     1.704476    -0.069266
 H     6.796834     1.428239     1.099813
 H     3.108091     1.620935    -4.699218
 H     4.207953     0.311080    -4.267724
 H     4.842277     1.927287    -4.568188
 H     4.434199     3.877419    -1.001307
 H     4.230183     4.270544    -2.711259
 H     5.707166     3.466698    -2.164928
 H     1.709365     2.460918    -1.029184
 H     1.301034     1.375955    -2.349844
 H     1.617840     3.093676    -2.676780
 H     2.497392    -2.910949    -1.614291
 H     4.941097    -2.828838    -2.130434
 H     4.692526    -1.421363    -3.161415
 H     4.017377    -2.985793    -3.627245
 H     0.943909    -1.174107    -2.529808
 H     1.679954    -2.142897    -3.812546
 H     2.258079    -0.505556    -3.495341
 H    -3.519358    -2.315792    -1.604689
 H    -3.523753    -5.909420    -0.372784
 H    -1.875184    -6.139166    -0.955670
 H    -3.079665    -5.395624    -2.011470
 H    -2.331855    -4.229528     2.129519
 H    -0.900607    -3.237375     1.767809
 H    -0.888446    -4.965867     1.420484
 H    -0.110533    -2.517158    -1.118636
 H    -0.889520    -3.356371    -2.481677
 H     0.072823    -4.259885    -1.311881
 H    -4.715168    -3.577971     2.324997
 H    -4.648465    -5.060066     1.372761
 H    -6.212690    -4.356223     1.796504
 H    -5.290468    -5.205371    -1.551007
 H    -5.703030    -3.756315    -2.476290
 H    -6.871202    -4.442714    -1.348102
 H    -6.375543    -0.968905     0.619762
 H    -7.473255    -2.326765     0.372095
 H    -6.827388    -1.464191    -1.021565
 H    -5.164477    -0.175632    -1.129521
 H    -1.122983     0.202430    -2.869285
 H    -1.803601    -0.735394    -4.168540
 H    -1.783054    -1.425879    -2.559501
 H    -5.902200    -0.391217    -3.726876
 H    -4.946409    -1.820693    -3.324608
 H    -4.639420    -0.951732    -4.835562
 H    -2.702434     2.508873    -3.538031
 H    -4.437747     2.478557    -3.893835
 H    -3.304159     1.602342    -4.927821
 H    -7.259783     1.419657    -1.465093
 H    -6.354092     2.110260    -2.816902
 H    -7.069112     3.172894    -1.598510
 H    -4.477248     4.518044    -0.681520
 H    -3.671741     3.763313    -2.061449
 H    -3.000559     3.571318    -0.441045
 H    -6.421548     1.671436     1.350138
 H    -6.006152     3.371723     1.158928
 H    -4.815692     2.261027     1.839634
 H    -3.104070     0.767074     2.011568
 H    -5.504856     0.038283     2.121636
 H    -4.654564    -0.186430     3.646081
 H    -4.985264    -1.575468     2.608496
 H    -1.279166    -0.988637     2.323818
 H    -2.543925    -2.118136     2.825098
 H    -2.242598    -0.654621     3.768370
 H     1.074557     3.753291     1.974467
 H     1.977851     6.052940     1.957154
 H     1.277298     7.655810     0.188898
 H    -0.340710     6.930312    -1.554744
 H    -1.248890     4.638667    -1.526683
 C    -2.139399     3.240969     2.544147
 C    -2.854126     3.666566     3.657011
 C    -2.594116     3.121208     4.913661
 C    -1.609188     2.141943     5.033084
 C    -0.900834     1.708406     3.917656
 H    -2.362310     3.678053     1.577728
 H    -3.622450     4.425944     3.537878
 H    -3.156038     3.447379     5.784368
 H    -1.398095     1.697643     6.002600
 H    -0.171897     0.915269     4.045055
170
INT-1b_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
 C     3.328363    -0.862765    -0.535400
 C     2.532537    -0.057667     0.322525
 C     3.034648     0.311191     1.592129
 C     4.326346    -0.086747     1.960259
 C     5.137976    -0.838150     1.113255
 C     4.612887    -1.224054    -0.123511
Si     0.861517     0.607510    -0.207356
 C     0.693357     1.348918    -1.970354
 C     1.491798     2.403543    -2.585885
 C     2.513269     3.009088    -1.834971
 C     3.260557     4.061299    -2.353163
 C     3.010694     4.521856    -3.644871
 C     2.008052     3.921985    -4.410740
 C     1.254794     2.878513    -3.887979
 C     2.196076     1.090955     2.572581
Si     1.419514    -0.117226     3.816633
 C     0.248263    -1.217785     2.841898
 C     6.560171    -1.246993     1.491172
 C     6.961705    -0.737751     2.879289
 C     2.806251    -1.379488    -1.845475
Si     3.823004    -0.895067    -3.379836
 C     2.592776    -0.544501    -4.759252
Si    -1.056645    -0.365779    -1.038383
 C    -2.791378    -0.171739    -0.329711
 C    -3.495907    -1.316852     0.108842
 C    -4.805040    -1.180361     0.588494
 C    -5.420565     0.061160     0.718822
 C    -4.695815     1.189212     0.324936
 C    -3.408954     1.101677    -0.210333
 C    -2.882015    -2.690356     0.070288
Si    -3.405218    -3.587758    -1.519296
 C    -5.270949    -3.806837    -1.601461
 C    -6.824719     0.224927     1.295528
 C    -7.473668    -1.120427     1.637130
 C    -2.714693     2.362589    -0.637369
Si    -3.571129     3.134043    -2.137097
 C    -4.002580     1.724845    -3.311490
 C    -0.489646     0.811339    -2.422738
Si    -3.054793    -3.654034     1.702123
 C    -4.534304    -4.824833     1.742350
 C    -3.244585    -2.456748     3.144455
 C    -1.492700    -4.676052     1.930076
 C    -2.889808    -2.542766    -2.998540
 C    -2.523576    -5.248485    -1.619281
 C    -6.736122     1.063443     2.582583
 C    -7.716588     0.946086     0.270852
Si    -2.167821     3.441818     0.818567
 C    -0.568433     4.304499     0.324493
 C    -1.840216     2.309962     2.282808
 C    -3.435453     4.740038     1.325613
 C    -5.180355     4.035923    -1.754625
 C    -2.369450     4.334041    -2.950541
Si     3.011970     2.663313     3.239934
 C     1.650075     3.856574     3.752693
 C     3.994950     3.452447     1.841774
 C     4.143532     2.350207     4.715125
 C     2.732965    -1.193322     4.625889
 C     0.445417     0.785040     5.149731
 C     6.665945    -2.781535     1.488191
 C     7.538264    -0.662016     0.457600
Si     2.364914    -3.220016    -1.680713
 C     3.857052    -4.338602    -1.418345
 C     1.401970    -3.747994    -3.209700
 C     1.286737    -3.440446    -0.160110
 C     4.863377     0.627870    -3.032506
 C     4.999743    -2.246649    -3.969775
 H    -0.959716     1.092190    -3.366516
 H     2.728330     2.629868    -0.839248
 H     4.044497     4.512201    -1.750924
 H     3.595475     5.339618    -4.056885
 H     1.814002     4.272348    -5.421055
 H     0.476513     2.420195    -4.491979
 H    -5.332674    -2.078650     0.887522
 H    -5.135588     2.176533     0.431247
 H    -1.789852    -2.583325    -0.048106
 H    -2.585469    -1.590928     3.036761
 H    -3.000045    -2.956655     4.089545
 H    -4.269520    -2.079654     3.218027
 H    -1.543114    -5.260362     2.856589
 H    -0.607951    -4.033848     1.983515
 H    -1.345862    -5.376700     1.101144
 H    -4.577307    -5.322274     2.719170
 H    -4.469922    -5.607121     0.978215
 H    -5.484509    -4.297377     1.602695
 H    -3.208567    -3.012311    -3.937156
 H    -1.801113    -2.418512    -3.041733
 H    -3.341430    -1.545470    -2.952181
 H    -2.845192    -5.935488    -0.829294
 H    -1.439467    -5.113306    -1.528077
 H    -2.718847    -5.733519    -2.582719
 H    -5.769163    -2.835373    -1.510332
 H    -5.652592    -4.459410    -0.810918
 H    -5.559538    -4.241577    -2.565721
 H    -7.732271     1.197522     3.021488
 H    -6.316711     2.055953     2.387862
 H    -6.097125     0.569183     3.322993
 H    -7.775637     0.375492    -0.662789
 H    -7.333003     1.943030     0.031133
 H    -8.732865     1.064813     0.665662
 H    -7.565835    -1.761983     0.753257
 H    -8.481155    -0.953835     2.034317
 H    -6.903689    -1.664594     2.398938
 H    -1.742811     2.093237    -1.069727
 H    -1.115281     1.539670     1.996695
 H    -2.755255     1.802395     2.606209
 H    -1.433288     2.868721     3.133116
 H    -3.114010     5.239292     2.247692
 H    -4.420751     4.299379     1.514628
 H    -3.551266     5.511184     0.556127
 H    -0.678400     4.885732    -0.596983
 H     0.223446     3.566074     0.150174
 H    -0.226421     4.987385     1.110869
 H    -5.570698     4.491417    -2.673139
 H    -5.056398     4.831699    -1.014608
 H    -5.944529     3.343537    -1.386492
 H    -1.376660     3.886105    -3.071612
 H    -2.250484     5.244393    -2.351729
 H    -2.726694     4.637621    -3.941650
 H    -4.445322     2.099807    -4.241633
 H    -4.728236     1.055582    -2.835562
 H    -3.125895     1.123090    -3.570568
 H     4.689544     0.203845     2.938040
 H     5.214770    -1.826333    -0.799011
 H     1.313466     1.485823     2.033148
 H     3.318431     3.784418     1.045636
 H     4.705205     2.741642     1.406571
 H     4.554179     4.328846     2.189518
 H     4.539786     3.300337     5.093272
 H     4.999753     1.717666     4.457252
 H     3.605835     1.866756     5.538340
 H     1.079834     3.491826     4.612033
 H     0.949384     4.009455     2.924747
 H     2.070651     4.833452     4.019060
 H     2.268475    -1.884451     5.339380
 H     3.473845    -0.598919     5.171708
 H     3.264931    -1.787649     3.876263
 H    -0.305689     1.450104     4.711499
 H     1.089984     1.380747     5.805421
 H    -0.082631     0.057076     5.777304
 H     0.777697    -1.709038     2.020249
 H    -0.573550    -0.640268     2.403192
 H    -0.190821    -1.995707     3.476012
 H     1.828820    -0.917654    -2.045622
 H     2.021570    -3.745538    -4.113179
 H     0.555439    -3.072894    -3.381275
 H     1.000472    -4.760651    -3.085902
 H     0.951899    -4.479018    -0.060407
 H     0.402460    -2.796791    -0.204515
 H     1.848927    -3.179063     0.742891
 H     3.515123    -5.375167    -1.307897
 H     4.374507    -4.066640    -0.492197
 H     4.581006    -4.311536    -2.236700
 H     5.445141     0.898840    -3.921673
 H     5.562872     0.452159    -2.208349
 H     4.240253     1.484365    -2.764633
 H     5.536805    -1.894641    -4.859124
 H     4.474187    -3.167069    -4.245082
 H     5.751438    -2.499926    -3.213549
 H     1.917920     0.267354    -4.471359
 H     1.982568    -1.425368    -4.986295
 H     3.106630    -0.243988    -5.679774
 H     5.966244    -3.220751     2.208287
 H     6.440597    -3.200315     0.502249
 H     7.680830    -3.095065     1.761137
 H     7.477974     0.432065     0.443260
 H     8.568780    -0.946583     0.702625
 H     7.321108    -1.022371    -0.553234
 H     6.929321     0.356512     2.932839
 H     6.310353    -1.140710     3.663150
 H     7.987012    -1.051257     3.104872
184
INT-1b..HCCPh-complex-15_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
Si     0.996894     0.242000     0.603778
Si    -0.948213    -0.215040    -0.615268
 C    -0.658880     1.670901    -0.842883
 C     0.477027     1.911791    -0.107735
 H     0.983809     2.874553    -0.083440
 C     0.369967     4.457846     2.724347
 C     0.329887     3.750101     3.705201
 H     0.299036     3.111893     4.558760
 C    -1.277807     2.594718    -1.791220
 C    -2.160321     2.097341    -2.763090
 H    -2.413019     1.039123    -2.751597
 C    -2.695907     2.933654    -3.737874
 H    -3.376448     2.528848    -4.481904
 C    -2.361384     4.286872    -3.755708
 H    -2.779727     4.942541    -4.514408
 C    -1.492705     4.796740    -2.787675
 H    -1.235965     5.852173    -2.783977
 C    -0.957963     3.962849    -1.814863
 H    -0.297643     4.371975    -1.058661
 C     0.427967     5.300808     1.576999
 C    -0.665685     6.113477     1.234180
 H    -1.559575     6.085593     1.848470
 C    -0.597277     6.946502     0.122743
 H    -1.450855     7.566529    -0.135699
 C     0.557803     6.982312    -0.658506
 H     0.610284     7.636159    -1.524641
 C     1.644505     6.171412    -0.329437
 H     2.541103     6.184676    -0.941549
 C     1.585509     5.334483     0.779905
 H     2.426713     4.699455     1.038603
 C     2.760104    -0.266446     0.149526
 C     3.629566    -0.722317     1.168109
 C     4.939602    -1.101105     0.848029
 H     5.579763    -1.444937     1.652130
 C     5.426303    -1.044180    -0.454127
 C     4.565855    -0.570129    -1.447346
 H     4.913170    -0.520765    -2.474018
 C     3.248603    -0.183855    -1.182283
 C     3.210966    -0.746721     2.612396
 H     2.113988    -0.613504     2.660331
Si     3.496273    -2.399274     3.501505
 C     3.488696    -3.805948     2.248682
 H     2.632268    -3.744182     1.571691
 H     3.451226    -4.776474     2.757989
 H     4.392803    -3.782682     1.631586
 C     2.098471    -2.613232     4.745066
 H     2.133131    -3.605539     5.209996
 H     1.121338    -2.499885     4.264169
 H     2.162036    -1.869049     5.546558
 C     5.126068    -2.490486     4.446515
 H     5.229906    -3.482233     4.903574
 H     5.173591    -1.750277     5.252841
 H     5.994087    -2.336735     3.796118
Si     3.862048     0.832065     3.443413
 C     3.324916     2.296892     2.392947
 H     3.656813     3.239621     2.844160
 H     2.235899     2.349347     2.295268
 H     3.754730     2.222276     1.388177
 C     3.105856     0.974507     5.162264
 H     3.499373     0.213224     5.844872
 H     2.017666     0.849023     5.113570
 H     3.314018     1.956358     5.602914
 C     5.740448     0.883729     3.536095
 H     6.169602     0.803052     2.531410
 H     6.164026     0.086696     4.153423
 H     6.063415     1.843343     3.957702
 C     6.839222    -1.491137    -0.823249
 C     6.746200    -2.648901    -1.832397
 H     7.748522    -2.996725    -2.110658
 H     6.229834    -2.343917    -2.748409
 H     6.195631    -3.493687    -1.403433
 C     7.596880    -0.314091    -1.459825
 H     7.663204     0.528065    -0.761803
 H     7.100533     0.039992    -2.368947
 H     8.615838    -0.616860    -1.729913
 C     7.631996    -1.975673     0.395110
 H     7.746384    -1.185315     1.145825
 H     8.635517    -2.285414     0.082686
 H     7.152735    -2.837067     0.874543
 C     2.379153     0.231403    -2.338285
 H     1.398947     0.540235    -1.957493
Si     1.951375    -1.284007    -3.398420
 C     1.951877    -2.771987    -2.248820
 H     1.270557    -2.597122    -1.408923
 H     2.950560    -2.932708    -1.829712
 H     1.641514    -3.685874    -2.764142
 C     3.188833    -1.603428    -4.782757
 H     2.930137    -2.533222    -5.303737
 H     4.208738    -1.715815    -4.398872
 H     3.191341    -0.797975    -5.525376
 C     0.245368    -1.038160    -4.159654
 H     0.144004    -0.051447    -4.620799
 H    -0.525162    -1.117109    -3.383437
 H     0.034067    -1.790947    -4.927536
Si     2.959530     1.798691    -3.224332
 C     4.661894     1.643915    -4.018599
 H     4.856203     2.529910    -4.635705
 H     4.757730     0.764087    -4.661740
 H     5.446099     1.598309    -3.255590
 C     1.696890     2.266170    -4.539085
 H     0.688645     2.319799    -4.112503
 H     1.680615     1.554779    -5.372347
 H     1.931422     3.254084    -4.953349
 C     3.064129     3.205075    -1.975097
 H     3.709903     4.008229    -2.350302
 H     3.476577     2.854715    -1.022388
 H     2.075503     3.632142    -1.784025
 C    -2.608915    -0.908065    -0.072902
 C    -2.827344    -2.300119    -0.256979
 C    -4.045374    -2.871245     0.129651
 H    -4.176824    -3.933144    -0.026526
 C    -5.071274    -2.121654     0.694831
 C    -4.843402    -0.758321     0.875446
 H    -5.619010    -0.146670     1.323682
 C    -3.652666    -0.128302     0.503529
 C    -1.794159    -3.214273    -0.867357
 H    -0.951013    -2.604996    -1.239605
Si    -2.447991    -4.054948    -2.441566
 C    -3.489567    -2.783586    -3.358203
 H    -2.896290    -1.885176    -3.566336
 H    -4.353826    -2.476802    -2.759936
 H    -3.852947    -3.175856    -4.315102
 C    -3.476202    -5.601228    -2.105382
 H    -3.789783    -6.043656    -3.058955
 H    -4.382773    -5.399045    -1.526502
 H    -2.894768    -6.359974    -1.569255
 C    -1.014320    -4.576808    -3.540892
 H    -0.367353    -5.314243    -3.056137
 H    -0.399496    -3.716653    -3.817110
 H    -1.397277    -5.024707    -4.465894
Si    -1.008226    -4.297808     0.478897
 C    -2.291155    -5.254028     1.469526
 H    -1.785691    -5.891957     2.204833
 H    -2.910294    -5.900676     0.838749
 H    -2.953530    -4.573510     2.013763
 C     0.221559    -5.520939    -0.248981
 H     0.975593    -5.019322    -0.863288
 H    -0.276049    -6.276383    -0.867132
 H     0.744411    -6.045949     0.559358
 C    -0.116334    -3.134488     1.654625
 H    -0.796026    -2.354340     2.015022
 H     0.723333    -2.636397     1.157630
 H     0.278370    -3.674785     2.521380
 C    -6.408383    -2.731075     1.109195
 C    -3.549682     1.349391     0.763895
 H    -2.648783     1.753716     0.287388
Si    -3.238973     1.667061     2.610306
 C    -3.169554     3.522421     2.912416
 H    -4.147114     3.995609     2.773353
 H    -2.459933     3.985021     2.220038
 H    -2.826775     3.743578     3.929129
 C    -1.590766     0.895619     3.074760
 H    -1.427106     0.931762     4.158948
 H    -0.764914     1.422432     2.586673
 H    -1.550544    -0.153658     2.762952
 C    -4.557236     0.890003     3.706940
 H    -4.358875     1.142924     4.755700
 H    -4.540872    -0.201102     3.618363
 H    -5.567219     1.236053     3.466682
Si    -4.977566     2.343738    -0.012758
 C    -5.566383     1.477690    -1.576503
 H    -6.328343     2.080151    -2.085253
 H    -5.999665     0.498769    -1.348233
 H    -4.739052     1.321992    -2.274319
 C    -6.481759     2.538086     1.116885
 H    -7.244044     3.127061     0.591740
 H    -6.242631     3.068020     2.045059
 H    -6.943310     1.582139     1.387488
 C    -4.376333     4.073719    -0.433989
 H    -3.551543     4.046321    -1.149738
 H    -4.031740     4.613787     0.453344
 H    -5.191096     4.654751    -0.882900
 C    -6.606787    -2.525332     2.620556
 H    -5.803636    -3.010687     3.186672
 H    -6.608715    -1.463406     2.886157
 H    -7.562510    -2.956071     2.943102
 C    -7.541218    -2.027111     0.342416
 H    -7.415756    -2.154939    -0.738704
 H    -8.513680    -2.446558     0.627418
 H    -7.564817    -0.952669     0.551605
 C    -6.479817    -4.231155     0.808440
 H    -6.369656    -4.432172    -0.263346
 H    -5.705190    -4.790773     1.344635
 H    -7.452889    -4.625248     1.122183
184
INT-1b..HCCPh-complex-12_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
Si     0.997006     0.242237     0.602840
Si    -0.948284    -0.214897    -0.615811
 C    -0.658938     1.671002    -0.843821
 C     0.477337     1.911841    -0.109222
 H     0.984331     2.874503    -0.085369
 C     0.368820     4.458546     2.723301
 C     0.327729     3.751215     3.704412
 H     0.296141     3.113338     4.558189
 C    -1.278321     2.594830    -1.791844
 C    -2.161806     2.097592    -2.762894
 H    -2.414997     1.039496    -2.750935
 C    -2.697915     2.933947    -3.737361
 H    -3.379099     2.529252    -4.480871
 C    -2.363100     4.287078    -3.755601
 H    -2.781901     4.942761    -4.514036
 C    -1.493453     4.796808    -2.788381
 H    -1.236378     5.852159    -2.785052
 C    -0.958064     3.962866    -1.815963
 H    -0.296916     4.371879    -1.060418
 C     0.427852     5.301156     1.575748
 C    -0.665262     6.114171     1.232089
 H    -1.559525     6.086925     1.845861
 C    -0.595842     6.946977     0.120554
 H    -1.449014     7.567297    -0.138519
 C     0.559729     6.982199    -0.659995
 H     0.612992     7.635872    -1.526215
 C     1.645918     6.170952    -0.330094
 H     2.542922     6.183787    -0.941621
 C     1.585911     5.334253     0.779371
 H     2.426729     4.698986     1.038731
 C     2.760312    -0.266430     0.149298
 C     3.629486    -0.721944     1.168280
 C     4.939657    -1.100697     0.848699
 H     5.579598    -1.444224     1.653098
 C     5.426776    -1.044027    -0.453307
 C     4.566573    -0.570391    -1.446947
 H     4.914218    -0.521195    -2.473517
 C     3.249197    -0.184218    -1.182396
 C     3.210434    -0.745992     2.612439
 H     2.113434    -0.612823     2.659990
Si     3.495491    -2.398290     3.502091
 C     3.487917    -3.805310     2.249657
 H     2.631832    -3.743568     1.572233
 H     3.450014    -4.775683     2.759228
 H     4.392329    -3.782435     1.632983
 C     2.097707    -2.611577     4.745783
 H     2.131714    -3.604033     5.210445
 H     1.120552    -2.497358     4.265138
 H     2.162023    -1.867666     5.547470
 C     5.125267    -2.489553     4.447143
 H     5.228811    -3.481165     4.904563
 H     5.173030    -1.749068     5.253200
 H     5.993331    -2.336326     3.796683
Si     3.861295     0.832922     3.443307
 C     3.323845     2.297672     2.392905
 H     3.655612     3.240414     2.844205
 H     2.234817     2.349987     2.295235
 H     3.753673     2.223277     1.388121
 C     3.105503     0.975621     5.162311
 H     3.499511     0.214752     5.845099
 H     2.017335     0.849807     5.114075
 H     3.313519     1.957723     5.602476
 C     5.739713     0.884835     3.535786
 H     6.168777     0.805296     2.530975
 H     6.163495     0.087206     4.152206
 H     6.062542     1.844042     3.958427
 C     6.840001    -1.490544    -0.821788
 C     6.747955    -2.648107    -1.831236
 H     7.750558    -2.995552    -2.108956
 H     6.232073    -2.343107    -2.747513
 H     6.197399    -3.493169    -1.402799
 C     7.597560    -0.313061    -1.457691
 H     7.663084     0.528995    -0.759473
 H     7.101582     0.040965    -2.367044
 H     8.616815    -0.615329    -1.727227
 C     7.632301    -1.975059     0.396887
 H     7.746275    -1.184742     1.147707
 H     8.636002    -2.284647     0.084884
 H     7.152930    -2.836538     0.876060
 C     2.379990     0.230560    -2.338735
 H     1.399796     0.539830    -1.958225
Si     1.952117    -1.285426    -3.397979
 C     1.951914    -2.772633    -2.247376
 H     1.270488    -2.597057    -1.407713
 H     2.950477    -2.933350    -1.827966
 H     1.641416    -3.686759    -2.762184
 C     3.189986    -1.606132    -4.781650
 H     2.931829    -2.536740    -5.301446
 H     4.209872    -1.717547    -4.397432
 H     3.192251    -0.801671    -5.525349
 C     0.246481    -1.039632    -4.160003
 H     0.145885    -0.053514    -4.622591
 H    -0.524350    -1.117008    -3.383925
 H     0.034972    -1.793354    -4.926907
Si     2.960733     1.797431    -3.225258
 C     4.662665     1.642008    -4.020337
 H     4.856678     2.527601    -4.638115
 H     4.758077     0.761770    -4.662967
 H     5.447314     1.596832    -3.257754
 C     1.697749     2.265124    -4.539601
 H     0.689559     2.318592    -4.112879
 H     1.681435     1.553785    -5.372916
 H     1.932135     3.253077    -4.953848
 C     3.066504     3.203638    -1.975878
 H     3.713096     4.006267    -2.350789
 H     3.478523     2.852620    -1.023220
 H     2.078272     3.631599    -1.784766
 C    -2.608985    -0.907945    -0.073452
 C    -2.827308    -2.300044    -0.257362
 C    -4.045469    -2.871151     0.128874
 H    -4.176788    -3.933085    -0.027172
 C    -5.071630    -2.121518     0.693492
 C    -4.843814    -0.758173     0.874092
 H    -5.619559    -0.146523     1.322067
 C    -3.652922    -0.128157     0.502645
 C    -1.793851    -3.214397    -0.866982
 H    -0.950674    -2.605271    -1.239400
Si    -2.447138    -4.056294    -2.440778
 C    -3.488764    -2.785780    -3.358507
 H    -2.895826    -1.887083    -3.566358
 H    -4.353670    -2.479349    -2.761001
 H    -3.851156    -3.178473    -4.315607
 C    -3.474973    -5.602679    -2.103883
 H    -3.788771    -6.045347    -3.057275
 H    -4.381391    -5.400670    -1.524706
 H    -2.893141    -6.361190    -1.567852
 C    -1.013081    -4.578605    -3.539394
 H    -0.365276    -5.314461    -3.053367
 H    -0.399205    -3.718289    -3.817221
 H    -1.395654    -5.028597    -4.463536
Si    -1.008289    -4.297168     0.480137
 C    -2.291537    -5.252971     1.470777
 H    -1.786313    -5.890280     2.206786
 H    -2.910140    -5.900206     0.840076
 H    -2.954397    -4.572266     2.014184
 C     0.221712    -5.520740    -0.246635
 H     0.975849    -5.019548    -0.861153
 H    -0.275793    -6.276638    -0.864318
 H     0.744403    -6.045164     0.562190
 C    -0.116779    -3.133288     1.655573
 H    -0.796573    -2.352955     2.015356
 H     0.723072    -2.635503     1.158590
 H     0.277613    -3.673191     2.522715
 C    -6.408894    -2.730912     1.107385
 C    -3.549992     1.349511     0.763311
 H    -2.649185     1.754003     0.286782
Si    -3.239096     1.666320     2.609950
 C    -3.172484     3.521377     2.914635
 H    -4.151345     3.992513     2.777740
 H    -2.464959     3.987331     2.222386
 H    -2.829164     3.741344     3.931432
 C    -1.590139     0.896001     3.073504
 H    -1.426275     0.931584     4.157683
 H    -0.764715     1.423575     2.585543
 H    -1.549381    -0.153082     2.761115
 C    -4.556220     0.886789     3.706232
 H    -4.357495     1.138678     4.755177
 H    -4.539067    -0.204194     3.616374
 H    -5.566623     1.232315     3.466934
Si    -4.978164     2.344570    -0.012040
 C    -5.567832     1.481902    -1.577232
 H    -6.340133     2.079271    -2.076322
 H    -5.988644     0.496756    -1.352494
 H    -4.743955     1.340315    -2.282066
 C    -6.482357     2.536885     1.118045
 H    -7.244199     3.127571     0.594173
 H    -6.243245     3.064368     2.047607
 H    -6.944558     1.580553     1.386197
 C    -4.377032     4.075328    -0.430398
 H    -3.547521     4.049031    -1.140760
 H    -4.039156     4.616230     0.459002
 H    -5.189769     4.654878    -0.884838
 C    -6.607966    -2.524865     2.618620
 H    -5.805004    -3.010009     3.185187
 H    -6.610124    -1.462886     2.884000
 H    -7.563777    -2.955647     2.940846
 C    -7.541444    -2.027189     0.339969
 H    -7.415640    -2.155410    -0.741065
 H    -8.514009    -2.446520     0.624794
 H    -7.565085    -0.952667     0.548725
 C    -6.480083    -4.231059     0.806916
 H    -6.369339    -4.432298    -0.264768
 H    -5.705711    -4.790521     1.343646
 H    -7.453299    -4.625141     1.120229
184
INT-5b_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
 C    -3.832294     0.687825     0.036628
 C    -2.950158    -0.426831    -0.070554
 C    -3.475874    -1.726813     0.161433
 C    -4.846578    -1.890273     0.389505
 C    -5.736530    -0.822345     0.376360
 C    -5.199122     0.455424     0.222127
Si    -1.196039    -0.283148    -0.742576
 C    -0.741785     1.198541    -1.777531
 H    -1.306776     1.718728    -2.551737
 C    -2.602590    -2.954488     0.235392
Si    -2.181390    -3.228079     2.071937
 C    -1.250374    -1.709095     2.671633
 C    -7.246073    -1.012175     0.505699
 C    -7.628990    -2.484358     0.688246
 C    -3.379508     2.123877    -0.054252
Si    -4.037941     2.940297    -1.641641
 C    -2.863141     4.309385    -2.189501
Si     0.912152     0.431564     0.065163
 C     2.565830    -0.479578     0.045837
 C     3.469685    -0.526461     1.139133
 C     4.702777    -1.180599     0.996929
 C     5.108584    -1.768508    -0.195594
 C     4.214941    -1.718162    -1.265202
 C     2.956703    -1.119346    -1.167488
 C     3.192450     0.071866     2.490257
Si     4.410486     1.454124     2.938492
 C     6.150787     0.907176     3.415365
 C     6.464165    -2.449410    -0.364757
 C     7.286762    -2.435503     0.927226
 C     2.040211    -1.277591    -2.347249
Si     2.691813    -0.577750    -3.994329
 C     4.019537     0.713228    -3.687893
 C     0.541449     1.549168    -1.434738
 C     0.588581     2.747616     1.561020
 C     0.821231     4.028029     1.086322
 C     0.022092     4.557661     0.035265
 C     0.275179     5.815834    -0.476840
 C     1.317484     6.595661     0.037143
 C     2.094992     6.102962     1.090612
 C     1.852605     4.847402     1.622121
 C     0.483334     1.446677     1.601910
Si     2.858416    -1.261817     3.804074
 C     4.362849    -1.738286     4.834121
 C     2.264502    -2.819619     2.937531
 C     1.544890    -0.598606     4.980263
 C     4.643294     2.578560     1.450657
 C     3.653806     2.416725     4.370829
 C     6.250995    -3.913107    -0.786695
 C     7.255684    -1.710243    -1.457533
Si     1.387934    -3.064395    -2.352067
 C    -0.166263    -3.083587    -3.413825
 C     1.071197    -3.516437    -0.555477
 C     2.585759    -4.375658    -2.976826
 C     3.448407    -1.875270    -5.135995
 C     1.223502     0.181538    -4.892457
Si    -3.274380    -4.459238    -0.714470
 C    -1.871497    -5.640272    -1.136513
 C    -4.059156    -3.848562    -2.311123
 C    -4.522632    -5.491514     0.256767
 C    -3.741060    -3.388557     3.112349
 C    -1.110612    -4.754343     2.322883
 C    -7.770821    -0.220337     1.714201
 C    -7.914168    -0.490766    -0.778624
Si    -3.714382     3.080580     1.563214
 C    -5.505753     3.012524     2.146394
 C    -3.270160     4.900589     1.377334
 C    -2.675830     2.324625     2.935236
 C    -4.205963     1.629863    -2.983728
 C    -5.742377     3.718178    -1.423807
 C     1.344477     2.622562    -1.999971
 H    -0.001209     0.942807     2.442212
 H    -0.753774     3.931741    -0.387535
 H    -0.325886     6.182552    -1.303739
 H     1.520576     7.578009    -0.378862
 H     2.897427     6.710035     1.501577
 H     2.445068     4.473711     2.450407
 H     5.349258    -1.216025     1.865992
 H     4.483338    -2.178964    -2.212150
 H     2.245351     0.618986     2.453919
 H     1.497751    -2.601215     2.190872
 H     1.849621    -3.540551     3.651039
 H     3.097120    -3.299218     2.411282
 H     1.237852    -1.367882     5.698747
 H     0.649972    -0.269122     4.442565
 H     1.921673     0.257264     5.550653
 H     4.108810    -2.590261     5.476796
 H     4.691706    -0.922108     5.486157
 H     5.211115    -2.039808     4.209675
 H     5.414205     3.330688     1.657396
 H     3.726798     3.108497     1.183197
 H     4.968152     1.992404     0.583240
 H     3.697361     1.847474     5.306442
 H     2.600881     2.648920     4.171681
 H     4.184592     3.361557     4.537210
 H     6.681146     0.482772     2.556507
 H     6.183554     0.180217     4.229896
 H     6.715692     1.791481     3.736774
 H     7.215642    -4.423397    -0.894894
 H     5.726972    -3.985497    -1.744857
 H     5.659384    -4.451834    -0.037998
 H     7.420663    -0.664185    -1.176000
 H     6.723536    -1.719290    -2.414563
 H     8.232949    -2.184283    -1.609823
 H     7.502740    -1.414213     1.259801
 H     8.245185    -2.939344     0.760398
 H     6.771694    -2.959404     1.740563
 H     1.117640    -0.707331    -2.190325
 H     0.457189    -2.765708    -0.049756
 H     2.030281    -3.559197    -0.029184
 H     0.585922    -4.490824    -0.455218
 H     2.140633    -5.361842    -2.793363
 H     3.530768    -4.342218    -2.425084
 H     2.806124    -4.302984    -4.044209
 H     0.058643    -2.737619    -4.429111
 H    -0.923575    -2.411341    -2.992527
 H    -0.603713    -4.083232    -3.499725
 H     3.858143    -1.374210    -6.021764
 H     2.708128    -2.603469    -5.483583
 H     4.268344    -2.426754    -4.662821
 H     0.746538     0.943732    -4.270863
 H     0.467083    -0.572518    -5.136263
 H     1.538549     0.656998    -5.828557
 H     4.363880     1.130906    -4.641591
 H     4.884114     0.276491    -3.176611
 H     3.649587     1.536460    -3.072839
 H    -5.215701    -2.891480     0.565710
 H    -5.861059     1.313307     0.243193
 H    -1.633143    -2.742440    -0.246361
 H    -3.325481    -3.298173    -2.910869
 H    -4.894705    -3.170636    -2.109547
 H    -4.430916    -4.684199    -2.915523
 H    -4.836858    -6.341874    -0.361226
 H    -5.427751    -4.948705     0.546259
 H    -4.071624    -5.901675     1.167405
 H    -1.378708    -6.033355    -0.241884
 H    -1.111742    -5.158820    -1.755814
 H    -2.267632    -6.494372    -1.699281
 H    -3.470820    -3.509749     4.168311
 H    -4.349504    -4.251036     2.822660
 H    -4.362190    -2.491468     3.023827
 H    -0.201627    -4.708985     1.715792
 H    -1.646329    -5.676556     2.072977
 H    -0.805085    -4.824728     3.373624
 H    -1.880406    -0.818276     2.587677
 H    -0.348830    -1.534355     2.076002
 H    -0.946101    -1.823319     3.717291
 H    -2.284621     2.151353    -0.147580
 H    -3.927714     5.415313     0.668032
 H    -2.235602     5.052858     1.057241
 H    -3.388042     5.396266     2.348839
 H    -3.031496     2.655723     3.917994
 H    -1.625243     2.612097     2.839741
 H    -2.736638     1.231158     2.905968
 H    -5.613304     3.687466     3.004949
 H    -5.778245     2.007391     2.480823
 H    -6.225618     3.331549     1.386178
 H    -4.472901     2.085480    -3.944541
 H    -4.995748     0.920177    -2.713796
 H    -3.289337     1.049280    -3.125878
 H    -6.069577     4.152864    -2.376232
 H    -5.743975     4.519739    -0.677958
 H    -6.495716     2.979745    -1.128563
 H    -1.848012     3.942747    -2.372182
 H    -2.799527     5.097131    -1.431804
 H    -3.221736     4.769388    -3.118170
 H    -7.283499    -0.551690     2.638250
 H    -7.590263     0.853159     1.604622
 H    -8.851855    -0.367729     1.825883
 H    -7.553447    -1.042215    -1.654187
 H    -9.002989    -0.609678    -0.721119
 H    -7.698946     0.570796    -0.940279
 H    -7.307792    -3.094386    -0.163757
 H    -7.189399    -2.906485     1.599415
 H    -8.717671    -2.575517     0.770792
 C     0.935529     3.386730    -3.106881
 C     1.697312     4.462569    -3.544287
 C     2.880872     4.803844    -2.886115
 C     3.310096     4.043240    -1.799333
 C     2.552610     2.960927    -1.373519
 H     0.013488     3.136536    -3.623527
 H     1.365000     5.044098    -4.400306
 H     3.466157     5.654750    -3.223489
 H     4.230469     4.292356    -1.279518
 H     2.887129     2.358013    -0.537180
184
INT-2b_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
Si    -1.106650     0.857095    -0.345279
Si     0.913774    -0.091874     0.436167
 C     0.723938     1.510815     1.420035
 C    -0.514704     1.972645     1.062491
 H    -1.001963     2.818101     1.545264
 C    -1.063461     3.267065    -1.546859
 C    -0.983393     2.002263    -1.852413
 H    -0.830587     1.666100    -2.877502
 C     1.569220     2.068127     2.479641
 C     2.570084     1.272809     3.054871
 H     2.738915     0.273511     2.662837
 C     3.345888     1.747867     4.107814
 H     4.110483     1.110153     4.543045
 C     3.150786     3.041819     4.588116
 H     3.761056     3.419754     5.403830
 C     2.172701     3.853298     4.010353
 H     2.023606     4.867015     4.373079
 C     1.385535     3.371846     2.969723
 H     0.632960     4.011753     2.517420
 C    -1.114818     4.421626    -0.780933
 C     0.084555     4.933295    -0.210830
 H     1.005155     4.387775    -0.372042
 C     0.065195     6.078093     0.563451
 H     0.994438     6.442409     0.994056
 C    -1.138986     6.753732     0.802816
 H    -1.151669     7.649345     1.416942
 C    -2.325409     6.266360     0.244079
 H    -3.262617     6.784699     0.428803
 C    -2.326314     5.126941    -0.545211
 H    -3.249054     4.752752    -0.974590
 C    -2.738303    -0.082600    -0.134354
 C    -3.503681    -0.547551    -1.232560
 C    -4.690188    -1.261191    -1.012606
 H    -5.238239    -1.601882    -1.884121
 C    -5.161496    -1.553920     0.260952
 C    -4.404881    -1.092247     1.337470
 H    -4.725103    -1.311772     2.352019
 C    -3.213837    -0.380133     1.173511
 C    -3.148865    -0.275029    -2.666708
 H    -2.146894     0.158499    -2.717617
Si    -2.969080    -1.835332    -3.749634
 C    -2.952096    -3.391527    -2.684406
 H    -2.423188    -3.242721    -1.739886
 H    -2.470559    -4.216686    -3.222936
 H    -3.972987    -3.705018    -2.441434
 C    -1.350263    -1.624752    -4.686764
 H    -1.152769    -2.476224    -5.348517
 H    -0.501776    -1.525817    -4.003262
 H    -1.383064    -0.722022    -5.309327
 C    -4.327995    -2.080365    -5.031113
 H    -4.121112    -2.998156    -5.595793
 H    -4.377629    -1.256505    -5.750935
 H    -5.316107    -2.192256    -4.572840
Si    -4.281035     1.132115    -3.285652
 C    -4.583736     2.316149    -1.856097
 H    -5.048157     3.244057    -2.211700
 H    -3.658961     2.565700    -1.333398
 H    -5.259920     1.853820    -1.129147
 C    -3.425780     1.997924    -4.721964
 H    -3.153314     1.286732    -5.510581
 H    -2.512467     2.503378    -4.390313
 H    -4.079751     2.754792    -5.170453
 C    -5.998844     0.578737    -3.830591
 H    -6.468705    -0.068918    -3.082593
 H    -6.009519     0.058410    -4.790738
 H    -6.631237     1.470205    -3.927572
 C    -6.426264    -2.370942     0.510506
 C    -6.039119    -3.660472     1.255682
 H    -6.928092    -4.272426     1.451258
 H    -5.562530    -3.440652     2.216727
 H    -5.336135    -4.254676     0.661036
 C    -7.402828    -1.552314     1.371271
 H    -7.678166    -0.619961     0.865635
 H    -6.967429    -1.292334     2.341487
 H    -8.319231    -2.124996     1.558526
 C    -7.134723    -2.755892    -0.791603
 H    -7.442690    -1.871068    -1.360456
 H    -8.035879    -3.336586    -0.565009
 H    -6.496082    -3.372560    -1.434217
 C    -2.488308     0.022966     2.424080
 H    -1.548510     0.517431     2.159475
Si    -1.855070    -1.464087     3.412544
 C    -1.663938    -2.894944     2.207576
 H    -1.039098    -2.580978     1.363300
 H    -2.633407    -3.200504     1.801334
 H    -1.196938    -3.763646     2.681140
 C    -2.986224    -1.999518     4.820047
 H    -2.595748    -2.911558     5.287805
 H    -4.001685    -2.216385     4.470783
 H    -3.052866    -1.231841     5.598879
 C    -0.177182    -0.988318     4.122592
 H    -0.206110    -0.010812     4.614950
 H     0.561473    -0.919377     3.315588
 H     0.183007    -1.721965     4.852605
Si    -3.399348     1.422545     3.315798
 C    -4.972733     0.881422     4.198777
 H    -5.426676     1.746887     4.697018
 H    -4.797062     0.114081     4.957619
 H    -5.708304     0.495306     3.484891
 C    -2.210632     2.191176     4.557628
 H    -1.254264     2.448517     4.088065
 H    -1.997984     1.503221     5.384222
 H    -2.629656     3.107259     4.990033
 C    -3.939082     2.688963     2.029681
 H    -4.449851     3.533111     2.508258
 H    -4.641310     2.224640     1.328985
 H    -3.112787     3.095931     1.440001
 C     2.621235    -0.632090    -0.153615
 C     3.027643    -1.969416     0.087809
 C     4.306619    -2.385567    -0.304861
 H     4.584293    -3.414266    -0.116073
 C     5.210587    -1.528119    -0.923447
 C     4.798965    -0.214647    -1.152269
 H     5.481365     0.481961    -1.631125
 C     3.536430     0.255976    -0.781693
 C     2.124582    -2.986436     0.737974
 H     1.238538    -2.462907     1.142601
Si     2.888624    -3.807528     2.267201
 C     3.854676    -2.498533     3.215686
 H     3.167381    -1.741997     3.612004
 H     4.584586    -1.991556     2.575577
 H     4.389442    -2.937801     4.065952
 C     4.010905    -5.269653     1.868150
 H     4.380408    -5.709988     2.802428
 H     4.884575    -4.993828     1.269316
 H     3.467603    -6.054405     1.329881
 C     1.519131    -4.441239     3.390526
 H     0.912412    -5.219551     2.917441
 H     0.852907    -3.625008     3.684134
 H     1.950098    -4.863982     4.306136
Si     1.389155    -4.096441    -0.616211
 C     2.720455    -4.942010    -1.643256
 H     2.251230    -5.590753    -2.392859
 H     3.382593    -5.564702    -1.032564
 H     3.336989    -4.208336    -2.171927
 C     0.257776    -5.410648     0.110168
 H    -0.507888    -4.966546     0.753279
 H     0.817664    -6.144788     0.700222
 H    -0.252802    -5.952558    -0.694699
 C     0.417842    -2.946806    -1.738705
 H     1.084371    -2.183754    -2.153327
 H    -0.377553    -2.427831    -1.190672
 H    -0.043351    -3.484195    -2.572924
 C     6.610744    -1.969683    -1.341746
 C     3.197662     1.685423    -1.107773
 H     2.244021     1.953250    -0.626891
Si     2.805509     1.792408    -2.966501
 C     2.078853     3.482197    -3.358263
 H     2.811365     4.278099    -3.181027
 H     1.194023     3.694872    -2.751125
 H     1.781039     3.539335    -4.412033
 C     1.612750     0.391564    -3.370994
 H     1.084042     0.565575    -4.314936
 H     0.873296     0.238359    -2.580397
 H     2.178616    -0.541448    -3.470751
 C     4.287122     1.495333    -4.091377
 H     3.932808     1.466281    -5.129649
 H     4.748802     0.525307    -3.880609
 H     5.057453     2.267379    -4.025961
Si     4.475277     2.929752    -0.425721
 C     5.390471     2.201342     1.042812
 H     6.067914     2.951194     1.469049
 H     5.981634     1.324019     0.764449
 H     4.689535     1.899916     1.824935
 C     5.770682     3.466292    -1.690300
 H     6.468878     4.160210    -1.205973
 H     5.325055     3.990574    -2.542595
 H     6.359709     2.629835    -2.081621
 C     3.593984     4.492270     0.137448
 H     2.866516     4.269991     0.924866
 H     3.079770     4.996878    -0.687524
 H     4.323582     5.198107     0.552306
 C     6.768762    -1.777275    -2.859627
 H     6.025498    -2.369078    -3.405790
 H     6.642317    -0.729179    -3.149903
 H     7.766793    -2.095774    -3.184058
 C     7.649411    -1.107744    -0.603802
 H     7.549784    -1.224874     0.481257
 H     8.665795    -1.404710    -0.889697
 H     7.531783    -0.044760    -0.838326
 C     6.878063    -3.440955    -1.009500
 H     6.809601    -3.629741     0.068044
 H     6.173931    -4.106654    -1.521281
 H     7.889116    -3.715163    -1.330459
184
INT-6b_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
 C    -3.666884     0.329672     0.251229
 C    -2.760698    -0.649385    -0.250869
 C    -3.174409    -1.997483    -0.325754
 C    -4.478096    -2.340905     0.057887
 C    -5.378075    -1.402880     0.548177
 C    -4.944698    -0.078307     0.644196
Si    -1.046495    -0.120819    -0.807415
 C    -0.809493     1.123471    -2.004333
 H    -1.468636     1.493334    -2.789553
 C    -2.258811    -3.096751    -0.796282
Si    -1.692985    -4.122145     0.709930
 C    -0.574627    -3.016939     1.739977
 C    -6.789426    -1.778720     0.995046
 C    -7.087859    -3.266735     0.783470
 C    -3.290398     1.776159     0.454304
Si    -4.365057     2.987456    -0.533830
 C    -3.864180     4.760869    -0.168287
Si     0.983057     0.819518    -0.089246
 C     2.478687    -0.132562     0.492294
 C     2.805019    -0.150887     1.874128
 C     3.668451    -1.143469     2.354117
 C     4.221592    -2.117832     1.528609
 C     3.978618    -2.014162     0.158025
 C     3.151284    -1.025908    -0.381802
 C     2.348690     0.913170     2.840500
Si     3.677648     2.286712     2.831969
 C     5.372534     1.539372     3.159654
 C     5.065167    -3.268623     2.070914
 C     5.235867    -3.193783     3.591437
 C     3.055165    -0.907305    -1.876005
Si     4.733354    -0.343543    -2.582176
 C     5.261788     1.226090    -1.698670
 C     0.501100     1.829965    -1.715846
 C     0.315465     2.999912    -0.695358
 C    -0.157833     4.328572    -1.086289
 C    -0.724083     4.544014    -2.350880
 C    -1.231304     5.792493    -2.697283
 C    -1.161896     6.852776    -1.795764
 C    -0.575481     6.658852    -0.543687
 C    -0.076235     5.410274    -0.194101
 C     0.591720     2.529324     0.539245
Si     1.830903     0.342350     4.576770
 C     3.257972     0.118447     5.793312
 C     0.909245    -1.288867     4.461206
 C     0.693374     1.666720     5.295793
 C     3.738532     3.136120     1.155112
 C     3.296012     3.605069     4.123559
 C     4.359874    -4.591398     1.723175
 C     6.459166    -3.244045     1.422840
Si     2.297432    -2.426764    -2.726488
 C     1.134241    -1.819464    -4.069370
 C     1.348010    -3.381898    -1.427464
 C     3.540259    -3.629427    -3.479030
 C     6.137143    -1.572507    -2.308659
 C     4.543305    -0.044430    -4.425766
Si    -2.957319    -4.008456    -2.307575
 C    -1.553375    -4.805890    -3.273150
 C    -3.786449    -2.722236    -3.400599
 C    -4.189723    -5.364603    -1.862096
 C    -3.149102    -4.623087     1.795843
 C    -0.810337    -5.715547     0.232006
 C    -6.941966    -1.461469     2.492422
 C    -7.813846    -0.960645     0.191423
Si    -3.008290     2.092563     2.300331
 C    -4.596082     2.094096     3.311729
 C    -2.140473     3.746127     2.567530
 C    -1.926032     0.680143     2.912095
 C    -4.093258     2.629473    -2.360615
 C    -6.215698     2.839172    -0.198224
 C     1.359972     2.205514    -2.879574
 H     0.475073     3.060087     1.477157
 H    -0.757768     3.729619    -3.065565
 H    -1.676688     5.937841    -3.677503
 H    -1.555311     7.828250    -2.067937
 H    -0.508164     7.483633     0.160493
 H     0.388409     5.265435     0.777212
 H     3.904389    -1.140852     3.410356
 H     4.445118    -2.720104    -0.522828
 H     1.446179     1.401011     2.460659
 H    -0.003042    -1.183192     3.868027
 H     0.626663    -1.645578     5.458966
 H     1.524214    -2.058278     3.983617
 H     0.028608     1.229225     6.049943
 H     0.063732     2.119621     4.523412
 H     1.258008     2.469722     5.779304
 H     2.846570    -0.142342     6.776477
 H     3.845786     1.033716     5.918983
 H     3.946115    -0.684678     5.508363
 H     4.663518     3.718523     1.064183
 H     2.893121     3.814448     1.006785
 H     3.724938     2.403991     0.343507
 H     3.386460     3.230404     5.147724
 H     2.282840     4.004395     4.000275
 H     3.997032     4.441149     4.013311
 H     5.651406     0.853892     2.352542
 H     5.409987     0.980418     4.099850
 H     6.129466     2.331283     3.207624
 H     4.934511    -5.444637     2.103598
 H     4.250935    -4.714256     0.640433
 H     3.358295    -4.624646     2.166396
 H     6.966961    -2.294766     1.627638
 H     6.403529    -3.368473     0.337012
 H     7.078700    -4.056930     1.820423
 H     5.754684    -2.277214     3.895328
 H     5.832353    -4.044462     3.939232
 H     4.270351    -3.230154     4.108849
 H     2.385675    -0.076245    -2.142954
 H     0.725334    -2.696576    -0.845629
 H     2.022049    -3.883177    -0.725756
 H     0.700989    -4.133898    -1.884640
 H     2.990517    -4.459363    -3.940511
 H     4.197097    -4.060069    -2.714939
 H     4.170644    -3.180931    -4.253465
 H     1.645195    -1.135247    -4.755030
 H     0.298097    -1.275470    -3.614573
 H     0.730006    -2.650496    -4.658530
 H     7.020998    -1.210830    -2.849407
 H     5.919818    -2.580212    -2.671987
 H     6.406436    -1.636017    -1.250110
 H     3.727433     0.654412    -4.626041
 H     4.339678    -0.972472    -4.971397
 H     5.462175     0.387956    -4.839314
 H     6.227864     1.578672    -2.079184
 H     5.371192     1.037472    -0.624986
 H     4.532325     2.027245    -1.836044
 H    -4.773084    -3.378392    -0.018462
 H    -5.615009     0.671881     1.046469
 H    -1.334752    -2.637838    -1.186818
 H    -3.079521    -1.920298    -3.645563
 H    -4.639193    -2.264842    -2.888647
 H    -4.142770    -3.159288    -4.340539
 H    -4.469105    -5.918822    -2.766498
 H    -5.112675    -4.969496    -1.425693
 H    -3.764180    -6.084854    -1.154621
 H    -1.012721    -5.548995    -2.678557
 H    -0.835582    -4.053757    -3.615891
 H    -1.949572    -5.314219    -4.160422
 H    -2.777575    -5.224632     2.634686
 H    -3.885880    -5.228784     1.256838
 H    -3.661814    -3.749394     2.208773
 H     0.102281    -5.535130    -0.340660
 H    -1.458828    -6.377953    -0.352309
 H    -0.527543    -6.256476     1.143467
 H    -1.054433    -2.042672     1.887553
 H     0.399905    -2.835803     1.276516
 H    -0.397539    -3.450120     2.730514
 H    -2.289935     1.949162     0.028147
 H    -2.863488     4.553042     2.725068
 H    -1.527603     4.023098     1.705811
 H    -1.493222     3.706034     3.451896
 H    -1.736414     0.748719     3.987809
 H    -0.958685     0.671768     2.395851
 H    -2.413561    -0.280191     2.713825
 H    -4.370249     2.337391     4.357137
 H    -5.084578     1.114862     3.298749
 H    -5.311272     2.839829     2.946898
 H    -4.845446     3.132165    -2.979852
 H    -4.148684     1.553540    -2.560758
 H    -3.107377     2.985306    -2.673914
 H    -6.730666     3.677338    -0.684024
 H    -6.464061     2.875370     0.868160
 H    -6.625947     1.914369    -0.615081
 H    -2.784268     4.908237    -0.250589
 H    -4.175929     5.072005     0.834455
 H    -4.342453     5.435605    -0.888214
 H    -6.207955    -2.018959     3.085120
 H    -6.798310    -0.395112     2.694107
 H    -7.944884    -1.736255     2.841191
 H    -7.706658    -1.150582    -0.882491
 H    -8.834615    -1.231113     0.487722
 H    -7.691381     0.113952     0.357314
 H    -7.010435    -3.547716    -0.273251
 H    -6.408638    -3.904430     1.360121
 H    -8.109706    -3.487287     1.111589
 C     1.075115     1.732029    -4.166078
 C     1.795930     2.178755    -5.271989
 C     2.829412     3.099931    -5.112212
 C     3.140020     3.560815    -3.832821
 C     2.411303     3.122855    -2.732227
 H     0.267945     1.018472    -4.295583
 H     1.548270     1.802773    -6.261502
 H     3.392664     3.448898    -5.973163
 H     3.948110     4.273716    -3.691328
 H     2.640447     3.512861    -1.743943
184
INT-3b_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
Si    -1.185178     0.871799     0.328658
Si     0.881107    -0.199222     0.399459
 C     0.812054     0.444159     2.053670
 C    -0.460555     1.274318     2.078636
 H    -1.061409     1.205372     2.990646
 C    -0.409767     2.726407     1.526877
 C    -0.933189     2.708935     0.275409
 H    -1.002358     3.542777    -0.413481
 C     1.601912     0.152990     3.236772
 C     2.809841    -0.568211     3.127994
 H     3.156580    -0.855149     2.139159
 C     3.556571    -0.900193     4.246757
 H     4.485427    -1.451385     4.125530
 C     3.119392    -0.533060     5.523630
 H     3.702407    -0.798326     6.401174
 C     1.927117     0.174208     5.656564
 H     1.571576     0.463886     6.642270
 C     1.180113     0.514926     4.531560
 H     0.255639     1.070657     4.657558
 C     0.141910     3.880012     2.241670
 C     1.082438     3.708690     3.265995
 H     1.378354     2.708759     3.556537
 C     1.660077     4.809862     3.891089
 H     2.400583     4.654029     4.670789
 C     1.295183     6.100993     3.516200
 H     1.744304     6.960856     4.005670
 C     0.345252     6.285491     2.509369
 H     0.049064     7.289461     2.217380
 C    -0.225294     5.187019     1.878616
 H    -0.971078     5.334280     1.102471
 C    -2.787452     0.008660    -0.053612
 C    -3.582391     0.384923    -1.160026
 C    -4.690247    -0.406729    -1.496226
 H    -5.284063    -0.107339    -2.350565
 C    -5.044998    -1.542614    -0.774244
 C    -4.282284    -1.861670     0.353194
 H    -4.553507    -2.718893     0.963863
 C    -3.171166    -1.109454     0.735254
 C    -3.326083     1.633303    -1.967424
 H    -2.333340     2.034756    -1.724153
Si    -3.243561     1.380309    -3.850412
 C    -2.410036    -0.261223    -4.201962
 H    -1.388782    -0.260181    -3.811049
 H    -2.361083    -0.458241    -5.279453
 H    -2.944905    -1.088360    -3.723942
 C    -2.202493     2.774463    -4.579079
 H    -1.812108     2.483522    -5.561515
 H    -1.345208     3.003037    -3.937658
 H    -2.778166     3.695270    -4.709933
 C    -4.922475     1.400181    -4.711974
 H    -4.770872     1.299118    -5.793879
 H    -5.466671     2.335542    -4.544354
 H    -5.569468     0.573980    -4.398088
Si    -4.532995     3.005709    -1.419638
 C    -4.170151     3.522942     0.349091
 H    -4.994255     4.131369     0.741198
 H    -3.251380     4.111546     0.427307
 H    -4.055518     2.653923     1.000856
 C    -4.344962     4.533230    -2.507905
 H    -4.691401     4.369778    -3.533256
 H    -3.301750     4.865934    -2.554321
 H    -4.935348     5.356043    -2.086958
 C    -6.315515     2.404319    -1.481527
 H    -6.471495     1.585925    -0.771071
 H    -6.610561     2.049047    -2.473826
 H    -6.990268     3.223475    -1.205018
 C    -6.223909    -2.428503    -1.168880
 C    -5.703172    -3.848335    -1.451896
 H    -6.528643    -4.508718    -1.743956
 H    -5.220625    -4.282796    -0.570185
 H    -4.967979    -3.836473    -2.264398
 C    -7.237760    -2.473154    -0.013120
 H    -7.605591    -1.467475     0.219772
 H    -6.794819    -2.888300     0.897933
 H    -8.097438    -3.098788    -0.282311
 C    -6.940877    -1.915370    -2.422122
 H    -7.352831    -0.911026    -2.271032
 H    -7.773539    -2.582706    -2.670851
 H    -6.269294    -1.885136    -3.287803
 C    -2.468916    -1.442295     2.021977
 H    -1.546704    -0.852273     2.094474
Si    -1.800136    -3.205223     2.224309
 C    -1.518726    -3.945024     0.523752
 H    -0.789553    -3.348347    -0.029715
 H    -2.442087    -3.961030    -0.064410
 H    -1.137994    -4.968579     0.598576
 C    -2.940679    -4.380030     3.158819
 H    -2.483968    -5.377158     3.185033
 H    -3.917710    -4.479912     2.672940
 H    -3.108447    -4.069617     4.195568
 C    -0.174207    -3.067027     3.161800
 H    -0.265278    -2.416982     4.037720
 H     0.602938    -2.627803     2.526895
 H     0.176541    -4.044513     3.511163
Si    -3.513136    -0.799626     3.475949
 C    -5.140029    -1.724537     3.684829
 H    -5.701100    -1.279746     4.516005
 H    -5.012390    -2.787958     3.901144
 H    -5.757584    -1.627283     2.785697
 C    -2.502445    -0.929327     5.059226
 H    -1.510616    -0.480008     4.941122
 H    -2.355619    -1.972700     5.359983
 H    -3.008956    -0.415546     5.884693
 C    -4.005251     0.984474     3.144038
 H    -4.553709     1.398908     3.998300
 H    -4.671390     1.013610     2.275104
 H    -3.158650     1.644592     2.935497
 C     2.492273    -0.497884    -0.517399
 C     2.951388    -1.798237    -0.827424
 C     4.203772    -1.952099    -1.438345
 H     4.534070    -2.955727    -1.667226
 C     4.999481    -0.868640    -1.789650
 C     4.514331     0.411402    -1.509571
 H     5.099225     1.277254    -1.796235
 C     3.289071     0.629261    -0.875591
 C     2.126769    -3.035016    -0.579321
 H     1.284531    -2.774034     0.085427
Si     3.043564    -4.421216     0.343996
 C     4.084523    -3.664235     1.713254
 H     3.446681    -3.204917     2.475562
 H     4.751558    -2.890321     1.317486
 H     4.699563    -4.427469     2.204363
 C     4.162923    -5.450197    -0.775754
 H     4.506303    -6.335495    -0.226448
 H     5.055644    -4.907988    -1.103795
 H     3.637400    -5.803807    -1.668957
 C     1.790321    -5.592235     1.114426
 H     1.227562    -6.150174     0.360710
 H     1.075844    -5.050613     1.739753
 H     2.306656    -6.319810     1.752365
Si     1.313886    -3.544150    -2.233268
 C     2.560373    -3.511066    -3.645301
 H     2.059898    -3.815225    -4.572868
 H     3.398119    -4.197474    -3.481216
 H     2.972250    -2.508476    -3.795623
 C     0.555845    -5.268129    -2.202638
 H    -0.209594    -5.371488    -1.429397
 H     1.306691    -6.050818    -2.050956
 H     0.076045    -5.457942    -3.170750
 C    -0.019229    -2.282103    -2.622068
 H     0.414202    -1.277748    -2.653755
 H    -0.830370    -2.267022    -1.886939
 H    -0.464548    -2.481600    -3.602966
 C     6.352950    -1.035757    -2.477135
 C     2.830995     2.052337    -0.666616
 H     1.931779     2.053799    -0.027414
Si     2.182927     2.748243    -2.309946
 C     1.297727     4.394333    -2.053693
 H     1.988706     5.237177    -2.158056
 H     0.844519     4.464988    -1.061456
 H     0.505975     4.522461    -2.801678
 C     0.990456     1.477816    -3.019135
 H     0.606465     1.789830    -3.996061
 H     0.134642     1.308639    -2.355319
 H     1.504447     0.520203    -3.150614
 C     3.544340     2.998839    -3.585571
 H     3.109894     3.366551    -4.523193
 H     4.061274     2.059609    -3.806159
 H     4.288709     3.732259    -3.258117
Si     4.042763     3.119434     0.337915
 C     4.326769     2.267310     1.984758
 H     5.005662     2.850772     2.618012
 H     4.771556     1.277583     1.835205
 H     3.391703     2.123731     2.530934
 C     5.737377     3.359716    -0.462322
 H     6.268223     4.153045     0.078846
 H     5.681319     3.662392    -1.513065
 H     6.351649     2.456347    -0.397235
 C     3.326002     4.836207     0.604128
 H     2.277234     4.812673     0.908905
 H     3.404250     5.449125    -0.300061
 H     3.884346     5.344930     1.398559
 C     6.314148    -0.327629    -3.842049
 H     5.528302    -0.752237    -4.476995
 H     6.119424     0.744304    -3.735269
 H     7.273937    -0.443603    -4.360006
 C     7.446001    -0.401690    -1.600617
 H     7.474595    -0.874004    -0.612298
 H     8.430209    -0.523592    -2.068917
 H     7.274088     0.669463    -1.456085
 C     6.709476    -2.507752    -2.707311
 H     6.779797    -3.058936    -1.762507
 H     5.972127    -3.008592    -3.344801
 H     7.682649    -2.577370    -3.205923
184
Pro-7b_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
 C     3.422424    -0.588930    -0.159808
 C     2.233866    -0.629851     0.625885
 C     1.966195    -1.765158     1.438388
 C     2.804714    -2.881637     1.327712
 C     3.887244    -2.914842     0.450457
 C     4.187700    -1.753205    -0.264837
Si     0.982922     0.740911     0.520799
 C     1.459497     2.453695     0.697906
 H     2.439833     2.636027     1.142452
 C     0.942835    -1.708587     2.552051
Si    -0.246064    -3.170838     2.850435
 C    -1.704587    -3.092079     1.674204
 C     4.773626    -4.148174     0.290689
 C     4.300549    -5.319593     1.156596
 C     3.946941     0.679603    -0.791618
Si     5.711232     1.125829    -0.209574
 C     5.842045     3.001497    -0.092382
Si    -1.014382     0.805165    -0.304370
 C    -2.328220    -0.481934    -0.609274
 C    -2.073242    -1.582103    -1.467977
 C    -3.002696    -2.626390    -1.539103
 C    -4.175522    -2.628006    -0.791716
 C    -4.437142    -1.512340     0.005119
 C    -3.563511    -0.426090     0.092018
 C    -0.884278    -1.617660    -2.388588
Si    -1.455538    -0.860994    -4.053727
 C    -3.053392    -1.677127    -4.623697
 C    -5.185047    -3.771041    -0.848094
 C    -4.692500    -4.934009    -1.715332
 C    -4.014088     0.791739     0.856029
Si    -5.570486     1.526273     0.042799
 C    -5.471457     1.224501    -1.811400
 C    -1.378992     2.552343    -0.426498
 C    -0.577917     3.658942    -0.134860
 C    -1.191925     4.983322    -0.437464
 C    -0.611095     5.874239    -1.347363
 C    -1.223696     7.089548    -1.636736
 C    -2.425861     7.437231    -1.020100
 C    -3.012829     6.558426    -0.111641
 C    -2.398659     5.341279     0.174496
 C     0.742441     3.615746     0.405198
Si     0.049608    -3.262109    -2.571942
 C    -0.710830    -4.418871    -3.855626
 C     0.155505    -4.212781    -0.958335
 C     1.810179    -2.831621    -3.056222
 C    -1.795348     0.969610    -3.802406
 C    -0.175629    -1.043766    -5.426506
 C    -5.435224    -4.299230     0.574257
 C    -6.502119    -3.241962    -1.441724
Si    -4.043598     0.553643     2.733339
 C    -4.794618     2.063163     3.573832
 C    -2.258268     0.406070     3.297176
 C    -4.992725    -0.980582     3.268252
 C    -7.166993     0.777756     0.710496
 C    -5.614541     3.386942     0.323077
Si     1.893112    -1.186950     4.132182
 C     0.773977    -0.289580     5.349624
 C     3.242023     0.022692     3.648184
 C     2.721806    -2.677895     4.929981
 C     0.556624    -4.872038     2.714449
 C    -1.010455    -3.090807     4.573703
 C     4.742654    -4.593039    -1.181138
 C     6.214853    -3.794235     0.695734
Si     3.735572     0.831810    -2.673309
 C     4.523637    -0.595455    -3.610555
 C     4.484483     2.449860    -3.290484
 C     1.906731     0.961836    -3.064421
 C     6.089166     0.447208     1.500609
 C     7.060837     0.481780    -1.360949
 C     1.461755     4.891124     0.683842
 H    -2.341938     2.809290    -0.872199
 H     0.327923     5.608817    -1.823719
 H    -0.760844     7.768802    -2.347909
 H    -2.900379     8.388515    -1.245731
 H    -3.946885     6.819876     0.378955
 H    -2.841650     4.661239     0.897357
 H    -2.790343    -3.449177    -2.209900
 H    -5.364541    -1.465108     0.565575
 H    -0.125065    -0.917079    -2.008709
 H    -0.822240    -4.535643    -0.590992
 H     0.633714    -3.602171    -0.186826
 H     0.775640    -5.106338    -1.104495
 H     2.393027    -3.738259    -3.254629
 H     2.291453    -2.306688    -2.223219
 H     1.869786    -2.194940    -3.942419
 H    -0.066114    -5.298512    -3.973853
 H    -0.816743    -3.953877    -4.840206
 H    -1.698769    -4.782521    -3.551234
 H    -2.123610     1.430826    -4.741801
 H    -0.908659     1.506604    -3.451182
 H    -2.589546     1.115462    -3.063963
 H     0.040256    -2.087546    -5.673773
 H     0.768015    -0.553928    -5.172245
 H    -0.562480    -0.563543    -6.333810
 H    -3.860501    -1.498152    -3.906653
 H    -2.949233    -2.759471    -4.751467
 H    -3.357362    -1.253884    -5.588611
 H    -6.163177    -5.119095     0.552889
 H    -5.828079    -3.519775     1.234615
 H    -4.506510    -4.675060     1.017070
 H    -6.343404    -2.859678    -2.456368
 H    -6.916327    -2.427527    -0.838293
 H    -7.250494    -4.042296    -1.488686
 H    -4.552386    -4.631182    -2.759227
 H    -5.430383    -5.743880    -1.702646
 H    -3.744185    -5.339062    -1.343597
 H    -3.266231     1.587848     0.740256
 H    -1.694031     1.314930     3.059576
 H    -1.764582    -0.424342     2.785336
 H    -2.188822     0.229859     4.376338
 H    -4.968776    -1.068016     4.361203
 H    -4.553234    -1.893237     2.853220
 H    -6.043819    -0.941569     2.961535
 H    -5.857309     2.190523     3.341496
 H    -4.271862     2.980672     3.280525
 H    -4.703513     1.966870     4.662429
 H    -8.030423     1.262113     0.238835
 H    -7.261430     0.918072     1.792775
 H    -7.241869    -0.294779     0.502342
 H    -4.753802     3.872827    -0.148740
 H    -5.615711     3.655067     1.383881
 H    -6.518246     3.813094    -0.129084
 H    -6.341967     1.647896    -2.325886
 H    -5.420960     0.155591    -2.041496
 H    -4.575659     1.697260    -2.229751
 H     2.607063    -3.733456     1.961638
 H     5.071461    -1.727420    -0.895757
 H     0.275863    -0.847888     2.373657
 H     2.828017     0.913365     3.161848
 H     3.940049    -0.445725     2.951527
 H     3.801878     0.348494     4.533078
 H     3.303699    -2.366144     5.805341
 H     3.415484    -3.150329     4.225101
 H     2.005366    -3.436751     5.260081
 H     0.013730    -0.923308     5.811642
 H     0.266099     0.541578     4.848234
 H     1.387826     0.136251     6.152891
 H    -0.182583    -5.620507     3.026684
 H     1.429469    -4.984567     3.366550
 H     0.853905    -5.114138     1.690090
 H    -1.551007    -2.152442     4.730459
 H    -0.291807    -3.215274     5.388969
 H    -1.742401    -3.904747     4.651952
 H    -1.432721    -2.745144     0.678448
 H    -2.479962    -2.417804     2.047498
 H    -2.158101    -4.084539     1.569021
 H     3.343157     1.523363    -0.435773
 H     5.572565     2.504095    -3.190130
 H     4.050357     3.310408    -2.768593
 H     4.246901     2.563430    -4.355479
 H     1.754996     1.162261    -4.131295
 H     1.448554     1.778833    -2.496235
 H     1.373529     0.043857    -2.812324
 H     4.223549    -0.562271    -4.664801
 H     4.215373    -1.565289    -3.211920
 H     5.616126    -0.544024    -3.574911
 H     7.138267     0.649478     1.748862
 H     5.928928    -0.633453     1.562837
 H     5.467398     0.926665     2.261899
 H     8.041876     0.742688    -0.945582
 H     7.005234     0.910159    -2.366314
 H     7.029108    -0.609069    -1.459175
 H     5.113799     3.398527     0.624027
 H     5.676365     3.502354    -1.050116
 H     6.839983     3.284977     0.263211
 H     3.723988    -4.864514    -1.478011
 H     5.085196    -3.798805    -1.852316
 H     5.389742    -5.465898    -1.330097
 H     6.253017    -3.464044     1.740065
 H     6.867996    -4.668568     0.587919
 H     6.625761    -2.990739     0.075771
 H     4.334646    -5.076346     2.224702
 H     3.276712    -5.618442     0.906621
 H     4.951576    -6.185699     0.993540
 C     0.933368     5.877513     1.525398
 C     1.650703     7.039277     1.792612
 C     2.908615     7.238036     1.223043
 C     3.446153     6.262911     0.384958
 C     2.726896     5.100279     0.120568
 H    -0.046723     5.729518     1.967978
 H     1.226338     7.792935     2.450855
 H     3.465133     8.148027     1.431102
 H     4.424106     6.406335    -0.067304
 H     3.136460     4.344348    -0.544297
184
Pro-4b_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
Si    -1.130912     0.943438    -0.449421
Si     0.820986     0.943629     0.519663
 C     1.175082     2.700056     0.844657
 C     0.376085     3.772926     0.454596
 H     0.709682     4.749990     0.803068
 C    -0.839279     3.791778    -0.276196
 C    -1.576130     2.663610    -0.632626
 H    -2.505253     2.857893    -1.168657
 C     2.360016     3.034138     1.672652
 C     2.648931     2.306182     2.836598
 H     1.998632     1.480912     3.112207
 C     3.722251     2.648645     3.653269
 H     3.915215     2.073616     4.554411
 C     4.543825     3.723222     3.315703
 H     5.386139     3.988500     3.948361
 C     4.276318     4.451502     2.157615
 H     4.914303     5.285919     1.878437
 C     3.196018     4.112452     1.348432
 H     2.998496     4.680105     0.444417
 C    -1.379492     5.128569    -0.637155
 C    -0.523506     6.163800    -1.041328
 H     0.544697     5.974655    -1.104934
 C    -1.025604     7.412844    -1.395061
 H    -0.342815     8.195851    -1.714904
 C    -2.397487     7.656386    -1.352334
 H    -2.789988     8.631734    -1.626974
 C    -3.261177     6.636424    -0.955489
 H    -4.332431     6.814807    -0.909688
 C    -2.756992     5.388584    -0.603604
 H    -3.438022     4.609316    -0.276658
 C    -2.490560    -0.333152    -0.537696
 C    -2.405015    -1.436225    -1.419242
 C    -3.318958    -2.488434    -1.294877
 H    -3.231468    -3.321002    -1.981099
 C    -4.323384    -2.484113    -0.332294
 C    -4.426591    -1.364467     0.496424
 H    -5.209519    -1.328752     1.245906
 C    -3.542183    -0.284883     0.420020
 C    -1.401244    -1.474814    -2.536439
 H    -0.614671    -0.734227    -2.319212
Si    -0.446437    -3.092128    -2.827607
 C     0.001255    -3.983179    -1.236716
 H    -0.868601    -4.215397    -0.615891
 H     0.701542    -3.386047    -0.643258
 H     0.501261    -4.927814    -1.485755
 C     1.181406    -2.622369    -3.634815
 H     1.739804    -3.515384    -3.937669
 H     1.793725    -2.085758    -2.901190
 H     1.063190    -1.985111    -4.514705
 C    -1.373150    -4.322302    -3.918973
 H    -0.735399    -5.197762    -4.092625
 H    -1.635387    -3.908231    -4.897393
 H    -2.296009    -4.682695    -3.450501
Si    -2.278361    -0.789220    -4.095272
 C    -2.681221     1.020482    -3.792841
 H    -3.179997     1.457946    -4.665980
 H    -1.778966     1.606908    -3.590545
 H    -3.353806     1.126798    -2.936130
 C    -1.213999    -0.916801    -5.644823
 H    -0.954821    -1.948677    -5.901348
 H    -0.285062    -0.348543    -5.541893
 H    -1.767206    -0.494765    -6.492770
 C    -3.891689    -1.710026    -4.394275
 H    -4.576962    -1.578710    -3.551164
 H    -3.739087    -2.783894    -4.541921
 H    -4.381291    -1.315843    -5.292983
 C    -5.295404    -3.649504    -0.158380
 C    -5.122832    -4.231208     1.255143
 H    -5.813340    -5.068823     1.411743
 H    -5.319954    -3.480934     2.027230
 H    -4.100790    -4.599696     1.400043
 C    -6.736908    -3.143631    -0.334826
 H    -6.873799    -2.699319    -1.327070
 H    -6.994234    -2.385801     0.411975
 H    -7.447941    -3.971715    -0.228351
 C    -5.049342    -4.767394    -1.176523
 H    -5.176149    -4.412339    -2.205671
 H    -5.766751    -5.579305    -1.013588
 H    -4.042606    -5.189588    -1.079076
 C    -3.768421     0.896762     1.331706
 H    -3.028591     1.675209     1.094221
Si    -3.463900     0.582223     3.185866
 C    -1.641418     0.886795     3.555868
 H    -1.355696     1.904165     3.264233
 H    -0.985847     0.207108     3.007152
 H    -1.437933     0.770048     4.627391
 C    -3.963380    -1.155949     3.706236
 H    -3.654291    -1.334942     4.742843
 H    -3.502833    -1.923598     3.078747
 H    -5.050787    -1.287219     3.658826
 C    -4.414746     1.792014     4.274898
 H    -5.500357     1.711753     4.157323
 H    -4.127473     2.829504     4.076809
 H    -4.180874     1.581086     5.325759
Si    -5.398915     1.754791     0.871564
 C    -6.923677     0.836685     1.493143
 H    -7.813069     1.468438     1.381047
 H    -6.845165     0.560854     2.550477
 H    -7.096315    -0.076995     0.915479
 C    -5.408012     3.514135     1.555623
 H    -4.398130     3.934690     1.615037
 H    -5.843867     3.564491     2.557658
 H    -6.000631     4.168109     0.904683
 C    -5.501711     1.837871    -1.006064
 H    -6.454810     2.276026    -1.325319
 H    -5.423440     0.837227    -1.444002
 H    -4.698048     2.451166    -1.428333
 C     2.191486    -0.324899     0.391166
 C     2.240150    -1.459844     1.238551
 C     3.050481    -2.546249     0.878035
 H     3.071000    -3.403641     1.539741
 C     3.827290    -2.541024    -0.276109
 C     3.853667    -1.368999    -1.038819
 H     4.513604    -1.305129    -1.897252
 C     3.097680    -0.239703    -0.711151
 C     1.544107    -1.509204     2.573921
 H     1.002314    -0.559402     2.721407
Si     2.796075    -1.556454     4.017350
 C     4.447992    -0.849652     3.487227
 H     4.338412     0.122380     3.004443
 H     4.939053    -1.516550     2.771316
 H     5.113241    -0.731861     4.351212
 C     3.147607    -3.302114     4.640095
 H     3.871646    -3.249386     5.462588
 H     3.594619    -3.921768     3.854598
 H     2.259518    -3.819867     5.014846
 C     2.077613    -0.546506     5.437589
 H     1.145350    -0.983692     5.808829
 H     1.860147     0.484516     5.137237
 H     2.783545    -0.507190     6.275739
Si     0.180168    -2.826320     2.723602
 C     0.760450    -4.576723     2.347713
 H    -0.082053    -5.263924     2.495667
 H     1.576378    -4.909654     2.995119
 H     1.080734    -4.675122     1.306634
 C    -0.576804    -2.783512     4.448838
 H    -0.890749    -1.767852     4.711543
 H     0.095675    -3.146477     5.232268
 H    -1.473375    -3.414886     4.463111
 C    -1.141210    -2.342782     1.507435
 H    -0.707979    -2.147215     0.526178
 H    -1.629767    -1.420821     1.822549
 H    -1.920537    -3.100556     1.379829
 C     4.679935    -3.737852    -0.691035
 C     3.382455     1.058020    -1.430999
 H     2.756512     1.851505    -0.995773
Si     3.008677     1.173440    -3.287039
 C     3.651344     2.806753    -3.974790
 H     4.742238     2.885608    -3.948835
 H     3.238278     3.666182    -3.436074
 H     3.339119     2.894802    -5.022739
 C     1.151935     1.192388    -3.551517
 H     0.910262     1.425252    -4.595233
 H     0.670377     1.940480    -2.912543
 H     0.714525     0.221628    -3.313322
 C     3.782597    -0.206779    -4.307765
 H     3.499972    -0.075575    -5.359698
 H     3.442105    -1.198333    -4.000820
 H     4.875693    -0.189423    -4.256697
Si     5.163318     1.631123    -1.017042
 C     5.558925     1.150072     0.746075
 H     6.568186     1.477964     1.021163
 H     5.500754     0.066069     0.877956
 H     4.853351     1.615229     1.438587
 C     6.469151     0.847051    -2.131899
 H     7.460289     1.179376    -1.798555
 H     6.360616     1.145376    -3.179753
 H     6.461499    -0.246404    -2.084854
 C     5.318672     3.506246    -1.215801
 H     4.345611     3.994481    -1.312077
 H     5.910161     3.769368    -2.098667
 H     5.814892     3.930929    -0.337057
 C     4.241217    -4.202068    -2.089457
 H     3.190425    -4.510667    -2.080190
 H     4.348206    -3.404783    -2.831758
 H     4.848791    -5.054308    -2.417249
 C     6.159420    -3.319172    -0.724867
 H     6.480354    -2.949688     0.255596
 H     6.792353    -4.172851    -0.995522
 H     6.338453    -2.524962    -1.456377
 C     4.532952    -4.916458     0.276808
 H     4.872622    -4.657488     1.286265
 H     3.494453    -5.259672     0.341359
 H     5.142383    -5.757635    -0.071769
184
TS_15b_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
 C    -3.778978     0.977400    -0.012801
 C    -3.040765    -0.237928    -0.092159
 C    -3.730162    -1.462169     0.113562
 C    -5.115692    -1.448563     0.317829
 C    -5.860011    -0.273599     0.314949
 C    -5.164390     0.926603     0.165187
Si    -1.250782    -0.272090    -0.673356
 C    -0.671177     1.125593    -1.796794
 H    -1.173029     1.619856    -2.629870
 C    -3.027181    -2.794277     0.166789
Si    -2.754877    -3.235698     1.995904
 C    -1.714061    -1.861736     2.738090
 C    -7.379419    -0.262829     0.464022
 C    -7.956246    -1.673361     0.621361
 C    -3.134860     2.336410    -0.072786
Si    -3.710274     3.353624    -1.566421
 C    -2.312708     4.496435    -2.105032
Si     0.895533     0.282648     0.140437
 C     2.493132    -0.754707     0.114323
 C     3.339283    -0.801857     1.250475
 C     4.491698    -1.599144     1.234066
 C     4.876442    -2.322325     0.108989
 C     4.054778    -2.244550    -1.016372
 C     2.870957    -1.502262    -1.037184
 C     3.036467    -0.032619     2.505579
Si     4.397307     1.197518     2.981557
 C     6.008756     0.433346     3.595106
 C     6.144506    -3.171765     0.065394
 C     6.892485    -3.169559     1.401991
 C     2.008759    -1.604291    -2.261370
Si     2.837965    -1.068532    -3.889240
 C     4.286629     0.073455    -3.543026
 C     0.627197     1.382775    -1.433326
 C     1.190336     3.470845     1.418013
 C     1.681244     4.590365     0.705436
 C     0.999749     5.041337    -0.438844
 C     1.479829     6.128195    -1.153404
 C     2.643535     6.779646    -0.742366
 C     3.321343     6.343403     0.396408
 C     2.845486     5.259014     1.123431
 C     0.756728     2.462633     1.958400
Si     2.337865    -1.144294     3.881577
 C     3.583192    -1.564710     5.231043
 C     1.763264    -2.763163     3.120042
 C     0.894119    -0.214721     4.656463
 C     4.844782     2.208028     1.461045
 C     3.709417     2.331152     4.318741
 C     5.773206    -4.624501    -0.277622
 C     7.080227    -2.610734    -1.019357
Si     1.135430    -3.292558    -2.246418
 C    -0.342695    -3.148012    -3.403391
 C     0.660050    -3.665199    -0.465395
 C     2.194231    -4.761299    -2.766896
 C     3.497075    -2.494807    -4.933797
 C     1.533593    -0.171978    -4.906640
Si    -3.802679    -4.126305    -0.943098
 C    -2.529669    -5.459285    -1.322188
 C    -4.340624    -3.299773    -2.544438
 C    -5.269507    -5.028266    -0.168827
 C    -4.378357    -3.300630     2.947419
 C    -1.866227    -4.881884     2.192841
 C    -7.768713     0.562295     1.701793
 C    -7.993927     0.377109    -0.793103
Si    -3.209228     3.139958     1.644837
 C    -4.946195     3.531043     2.261100
 C    -2.228294     4.743024     1.631624
 C    -2.486078     1.869603     2.835274
 C    -4.158337     2.173756    -2.963244
 C    -5.214677     4.434210    -1.215484
 C     1.558314     2.316586    -2.053149
 H     0.294908     1.845598     2.695916
 H     0.114466     4.511156    -0.765465
 H     0.953971     6.454442    -2.045373
 H     3.022780     7.625153    -1.309618
 H     4.224836     6.852454     0.720736
 H     3.363292     4.918296     2.014199
 H     5.089394    -1.640354     2.136969
 H     4.322119    -2.794444    -1.914823
 H     2.197239     0.644871     2.289685
 H     1.149922    -2.591197     2.231897
 H     1.176330    -3.356221     3.830504
 H     2.625459    -3.360561     2.803756
 H     0.467238    -0.765518     5.502613
 H     0.089995    -0.070077     3.926435
 H     1.207707     0.769130     5.023608
 H     3.113109    -2.218195     5.976103
 H     3.951593    -0.676564     5.755487
 H     4.447109    -2.101296     4.822979
 H     5.684765     2.881512     1.669341
 H     4.003170     2.816709     1.121835
 H     5.139700     1.544897     0.639522
 H     3.492316     1.787831     5.245369
 H     2.782818     2.807625     3.979735
 H     4.426576     3.123878     4.563407
 H     6.549912    -0.056630     2.779078
 H     5.872910    -0.293035     4.400524
 H     6.654835     1.234211     3.976427
 H     6.671200    -5.253844    -0.296280
 H     5.293940    -4.698804    -1.258852
 H     5.081197    -5.035036     0.466228
 H     7.353276    -1.573218    -0.796279
 H     6.606640    -2.627327    -2.006502
 H     8.000784    -3.204415    -1.076209
 H     7.219763    -2.162358     1.682678
 H     7.786011    -3.799252     1.326361
 H     6.272067    -3.566839     2.213425
 H     1.167972    -0.905010    -2.174910
 H     0.102395    -2.841582    -0.010810
 H     1.572494    -3.809754     0.123004
 H     0.060253    -4.576931    -0.391394
 H     1.629732    -5.680455    -2.564821
 H     3.114340    -4.813311    -2.175358
 H     2.464789    -4.762571    -3.825042
 H    -0.010525    -2.864368    -4.408482
 H    -1.030642    -2.371633    -3.047692
 H    -0.901599    -4.084051    -3.497564
 H     4.029853    -2.085146    -5.800889
 H     2.693429    -3.134012    -5.314382
 H     4.201425    -3.128833    -4.384323
 H     1.135942     0.680376    -4.348987
 H     0.694896    -0.828983    -5.161145
 H     1.959224     0.208018    -5.842739
 H     4.742543     0.402171    -4.484698
 H     5.056941    -0.430010    -2.949271
 H     3.969500     0.962682    -2.993541
 H    -5.611784    -2.396875     0.474625
 H    -5.708014     1.865741     0.192816
 H    -2.007011    -2.676476    -0.236527
 H    -3.489979    -2.799899    -3.021413
 H    -5.106604    -2.540201    -2.356424
 H    -4.746301    -4.028656    -3.255633
 H    -5.634304    -5.785830    -0.873618
 H    -6.115309    -4.378271     0.075831
 H    -4.972104    -5.552611     0.746290
 H    -2.232559    -6.008395    -0.423357
 H    -1.627408    -5.038594    -1.770854
 H    -2.948845    -6.183824    -2.030863
 H    -4.180209    -3.540302     3.999245
 H    -5.066706    -4.057231     2.557568
 H    -4.886351    -2.331372     2.914488
 H    -0.923102    -4.898950     1.638066
 H    -2.480000    -5.723873     1.854817
 H    -1.632036    -5.049235     3.251094
 H    -2.294342    -0.936966     2.797080
 H    -0.829363    -1.653327     2.127429
 H    -1.372166    -2.116557     3.746847
 H    -2.051845     2.221225    -0.225115
 H    -2.717541     5.499856     1.007514
 H    -1.211934     4.596183     1.258820
 H    -2.151187     5.153505     2.645362
 H    -3.273309     1.181508     3.162547
 H    -2.044397     2.327557     3.727286
 H    -1.723714     1.267378     2.331150
 H    -4.871110     4.050338     3.224857
 H    -5.521985     2.615675     2.427001
 H    -5.511749     4.175963     1.582068
 H    -4.392551     2.720584    -3.884123
 H    -5.034321     1.575612    -2.690109
 H    -3.346289     1.472041    -3.181096
 H    -5.517369     4.955315    -2.131926
 H    -4.998842     5.196675    -0.459057
 H    -6.075941     3.851438    -0.871310
 H    -1.397610     3.936946    -2.325005
 H    -2.077688     5.229162    -1.325608
 H    -2.590894     5.051023    -3.009103
 H    -7.316677     0.142006     2.607362
 H    -7.441231     1.602891     1.613372
 H    -8.857690     0.564719     1.831807
 H    -7.725893    -0.193892    -1.689167
 H    -9.087670     0.401350    -0.715023
 H    -7.643213     1.404918    -0.933629
 H    -7.732654    -2.300452    -0.249241
 H    -7.566266    -2.173564     1.515216
 H    -9.046071    -1.617881     0.719926
 C     1.252885     3.042593    -3.219043
 C     2.160381     3.951299    -3.746908
 C     3.389998     4.167164    -3.119658
 C     3.710834     3.451771    -1.968204
 C     2.807488     2.531040    -1.451968
 H     0.298480     2.888001    -3.714687
 H     1.908234     4.499936    -4.650765
 H     4.091316     4.889200    -3.528164
 H     4.661036     3.609845    -1.467038
 H     3.061497     1.958071    -0.567111
184
TS_12b_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
Si    -1.072064     0.615370    -0.506149
Si     0.940603    -0.134554     0.435953
 C     0.669309     1.590375     1.226135
 C    -0.550955     1.969238     0.729801
 H    -1.100452     2.839091     1.082620
 C    -1.112182     3.599411    -1.906841
 C    -1.018697     2.638393    -2.648794
 H    -0.903104     1.945370    -3.451060
 C     1.387493     2.224835     2.329342
 C     2.435713     1.535592     2.958385
 H     2.739793     0.568001     2.565924
 C     3.084891     2.073325     4.065985
 H     3.888618     1.517217     4.540994
 C     2.710962     3.323098     4.555903
 H     3.220006     3.747674     5.416826
 C     1.677500     4.027208     3.933137
 H     1.381743     5.003711     4.308206
 C     1.018480     3.483633     2.837561
 H     0.214640     4.036537     2.362418
 C    -1.162894     4.633963    -0.936649
 C     0.038049     5.098993    -0.372974
 H     0.974877     4.664880    -0.698816
 C     0.017307     6.073925     0.614769
 H     0.954035     6.415481     1.045987
 C    -1.200214     6.591338     1.062600
 H    -1.217249     7.347327     1.842704
 C    -2.395761     6.132819     0.508239
 H    -3.344898     6.527944     0.858939
 C    -2.384652     5.164125    -0.489899
 H    -3.313183     4.797921    -0.913914
 C    -2.759027    -0.189786    -0.160855
 C    -3.572862    -0.632933    -1.231865
 C    -4.748792    -1.349650    -0.970889
 H    -5.326945    -1.698641    -1.819116
 C    -5.179610    -1.618088     0.323591
 C    -4.404984    -1.121627     1.373285
 H    -4.711679    -1.307094     2.398278
 C    -3.209802    -0.427135     1.167935
 C    -3.260838    -0.306277    -2.665139
 H    -2.289129     0.214151    -2.689046
Si    -2.981935    -1.819946    -3.784297
 C    -2.910569    -3.394879    -2.754032
 H    -2.355175    -3.251791    -1.823845
 H    -2.432658    -4.203913    -3.319283
 H    -3.918642    -3.727132    -2.483820
 C    -1.352443    -1.504864    -4.671604
 H    -1.076557    -2.336052    -5.330789
 H    -0.538583    -1.358110    -3.954204
 H    -1.420671    -0.600674    -5.289583
 C    -4.319271    -2.085719    -5.086768
 H    -4.032580    -2.922951    -5.735102
 H    -4.469716    -1.209819    -5.726802
 H    -5.281756    -2.340887    -4.629999
Si    -4.477954     1.035874    -3.243091
 C    -4.583385     2.311850    -1.865617
 H    -5.109524     3.216015    -2.194502
 H    -3.582082     2.593963    -1.529938
 H    -5.119781     1.894175    -1.006839
 C    -3.830058     1.818383    -4.830680
 H    -3.594338     1.064460    -5.590419
 H    -2.926388     2.407573    -4.644114
 H    -4.578337     2.495384    -5.259343
 C    -6.232447     0.419648    -3.540435
 H    -6.659241    -0.010411    -2.628749
 H    -6.303363    -0.322930    -4.339197
 H    -6.861236     1.273383    -3.822842
 C    -6.435022    -2.432184     0.626519
 C    -6.031034    -3.685210     1.423294
 H    -6.914108    -4.292700     1.656145
 H    -5.544181    -3.422200     2.368108
 H    -5.332044    -4.301440     0.846609
 C    -7.405527    -1.581068     1.462361
 H    -7.691681    -0.673260     0.919266
 H    -6.958973    -1.276326     2.414181
 H    -8.316742    -2.149070     1.685977
 C    -7.157502    -2.882343    -0.646880
 H    -7.488979    -2.028911    -1.249282
 H    -8.045821    -3.466157    -0.380987
 H    -6.518355    -3.516125    -1.272133
 C    -2.434327    -0.001019     2.380994
 H    -1.513231     0.497504     2.062321
Si    -1.764709    -1.488955     3.346172
 C    -1.611145    -2.920362     2.136835
 H    -1.006008    -2.611744     1.276704
 H    -2.594141    -3.216538     1.756749
 H    -1.141212    -3.793370     2.599101
 C    -2.869115    -2.030241     4.774547
 H    -2.442291    -2.916618     5.259572
 H    -3.876128    -2.296069     4.433801
 H    -2.965497    -1.249870     5.537485
 C    -0.071399    -1.022736     4.028551
 H    -0.073766    -0.027315     4.483313
 H     0.663402    -1.003457     3.214763
 H     0.277039    -1.736832     4.783348
Si    -3.301700     1.376640     3.345196
 C    -4.951882     0.850316     4.087165
 H    -5.345599     1.660538     4.713326
 H    -4.877013    -0.045673     4.710485
 H    -5.687050     0.658896     3.298271
 C    -2.147436     1.964438     4.711290
 H    -1.169172     2.243833     4.302631
 H    -1.985677     1.193072     5.472664
 H    -2.561136     2.845720     5.215966
 C    -3.669158     2.809882     2.173145
 H    -4.529349     3.389056     2.529700
 H    -3.907661     2.441174     1.169444
 H    -2.825967     3.501393     2.083149
 C     2.664197    -0.647210    -0.126874
 C     3.073952    -1.984548     0.115642
 C     4.364464    -2.391714    -0.245555
 H     4.643172    -3.418993    -0.052416
 C     5.279337    -1.526669    -0.836545
 C     4.863245    -0.216944    -1.075796
 H     5.550601     0.482866    -1.542287
 C     3.589313     0.246710    -0.735426
 C     2.161883    -3.012106     0.736870
 H     1.266453    -2.497175     1.130727
Si     2.904835    -3.835144     2.275668
 C     3.846950    -2.513619     3.229196
 H     3.166099    -1.705767     3.523183
 H     4.643522    -2.074500     2.619634
 H     4.296264    -2.920456     4.142579
 C     4.040273    -5.290875     1.887388
 H     4.394045    -5.738871     2.824091
 H     4.924344    -5.011387     1.305612
 H     3.506015    -6.071212     1.333462
 C     1.525157    -4.492483     3.371746
 H     0.916817    -5.247014     2.863521
 H     0.862821    -3.683955     3.692891
 H     1.948279    -4.954705     4.271769
Si     1.462949    -4.111450    -0.644100
 C     2.826314    -4.925383    -1.655677
 H     2.381690    -5.562180    -2.430131
 H     3.481500    -5.554554    -1.043840
 H     3.447006    -4.173975    -2.154122
 C     0.334799    -5.450402     0.042578
 H    -0.460557    -5.026014     0.662990
 H     0.888970    -6.177644     0.646625
 H    -0.140109    -5.997883    -0.780331
 C     0.494436    -2.966511    -1.775083
 H     1.147851    -2.177174    -2.160687
 H    -0.326407    -2.476483    -1.239103
 H     0.067454    -3.501961    -2.629128
 C     6.694011    -1.957936    -1.216055
 C     3.258409     1.674881    -1.073180
 H     2.288562     1.945973    -0.630709
Si     2.951795     1.805289    -2.946453
 C     2.384993     3.548671    -3.369171
 H     3.152179     4.292440    -3.127250
 H     1.468965     3.810698    -2.832695
 H     2.171712     3.633401    -4.441468
 C     1.651755     0.528468    -3.412745
 H     1.276532     0.689930    -4.430467
 H     0.805217     0.530464    -2.718475
 H     2.098146    -0.471574    -3.379481
 C     4.456038     1.380167    -3.997795
 H     4.179141     1.469429    -5.055864
 H     4.765553     0.344041    -3.828311
 H     5.317087     2.030578    -3.824954
Si     4.506559     2.926616    -0.351674
 C     5.398167     2.213998     1.140396
 H     6.097223     2.957528     1.542479
 H     5.966426     1.315081     0.883589
 H     4.693716     1.954254     1.933218
 C     5.848191     3.461683    -1.568437
 H     6.498453     4.194296    -1.074340
 H     5.443928     3.936032    -2.468617
 H     6.482789     2.625931    -1.883478
 C     3.575632     4.475915     0.170059
 H     2.776789     4.233706     0.878472
 H     3.139156     4.991839    -0.692259
 H     4.257404     5.178415     0.663959
 C     6.886836    -1.781259    -2.731669
 H     6.162693    -2.386732    -3.288479
 H     6.757325    -0.737818    -3.036199
 H     7.895338    -2.094563    -3.027711
 C     7.705926    -1.076452    -0.464036
 H     7.578699    -1.177632     0.619687
 H     8.731671    -1.369820    -0.718292
 H     7.587204    -0.018037    -0.718082
 C     6.968784    -3.422213    -0.859365
 H     6.871760    -3.599842     0.217856
 H     6.287708    -4.102460    -1.383137
 H     7.991731    -3.687267    -1.148939
184
TS_56b_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
 C    -3.953115     0.592482     0.070221
 C    -2.973085    -0.428283    -0.121046
 C    -3.389516    -1.782863    -0.002720
 C    -4.738930    -2.080208     0.218331
 C    -5.717573    -1.097933     0.297980
 C    -5.292589     0.229087     0.239967
Si    -1.214879    -0.078197    -0.704970
 C    -0.713755     1.563119    -1.339246
 H    -1.255222     2.272180    -1.967052
 C    -2.428645    -2.944915    -0.052397
Si    -1.953596    -3.376635     1.740067
 C    -0.974206    -1.934092     2.455281
 C    -7.201875    -1.427393     0.435159
 C    -7.457608    -2.937661     0.470125
 C    -3.632993     2.066299     0.081922
Si    -4.337171     2.906431    -1.466371
 C    -3.381806     4.489164    -1.834985
Si     0.902041     0.317779     0.246978
 C     2.573116    -0.518452     0.069142
 C     3.493003    -0.683433     1.130229
 C     4.832894    -0.985210     0.837573
 C     5.290778    -1.169796    -0.462672
 C     4.352015    -1.091380    -1.495214
 C     3.013240    -0.775636    -1.264094
 C     3.120330    -0.555057     2.582403
Si     3.943788     0.945392     3.431367
 C     5.477095     0.506404     4.436969
 C     6.754148    -1.455459    -0.790169
 C     7.636140    -1.483123     0.461883
 C     2.058396    -0.824344    -2.419697
Si     2.483217     0.100853    -4.034470
 C     3.838442     1.394618    -3.834380
 C     0.618530     1.767241    -0.954317
 C     0.545715     2.528979     1.297662
 C     0.530492     3.919855     1.140600
 C    -0.578038     4.553055     0.530349
 C    -0.554059     5.910273     0.259620
 C     0.583390     6.669313     0.550723
 C     1.693276     6.053313     1.130092
 C     1.673467     4.699610     1.433287
 C     0.579649     1.329429     1.800498
Si     3.294318    -2.206679     3.510723
 C     5.052671    -2.847293     3.729911
 C     2.406102    -3.554014     2.552625
 C     2.489277    -1.979413     5.199155
 C     4.488925     2.184698     2.131683
 C     2.706873     1.760193     4.595283
 C     6.859079    -2.820532    -1.491330
 C     7.276692    -0.352749    -1.727498
Si     1.561254    -2.649874    -2.644293
 C     0.012564    -2.686208    -3.713432
 C     1.262998    -3.358259    -0.930341
 C     2.915710    -3.737294    -3.370862
 C     3.069298    -1.043399    -5.418712
 C     0.891032     0.924465    -4.605488
Si    -3.032879    -4.392885    -1.132841
 C    -1.585557    -5.461267    -1.681849
 C    -3.864970    -3.676024    -2.660006
 C    -4.219650    -5.575988    -0.258259
 C    -3.489231    -3.601206     2.803990
 C    -0.923693    -4.949141     1.824198
 C    -7.751865    -0.811776     1.731965
 C    -7.951671    -0.836406    -0.771294
Si    -4.013788     2.863825     1.770531
 C    -5.697553     2.415686     2.486882
 C    -3.977063     4.747410     1.700485
 C    -2.702261     2.253736     2.972014
 C    -4.162551     1.716275    -2.913192
 C    -6.158230     3.356559    -1.277770
 C     1.540070     2.794095    -1.429646
 H     0.389652     1.036815     2.831846
 H    -1.434127     3.949397     0.256016
 H    -1.416277     6.376638    -0.208967
 H     0.606566     7.729754     0.316879
 H     2.585106     6.634437     1.348038
 H     2.534771     4.225113     1.887500
 H     5.523851    -1.061600     1.669178
 H     4.662316    -1.274680    -2.520541
 H     2.044094    -0.365165     2.664227
 H     1.388157    -3.276170     2.275476
 H     2.354622    -4.476877     3.142574
 H     2.951793    -3.778792     1.630771
 H     2.450796    -2.930059     5.743644
 H     1.460912    -1.613131     5.096710
 H     3.037509    -1.263784     5.821990
 H     5.009194    -3.781525     4.303992
 H     5.719745    -2.163798     4.259371
 H     5.502211    -3.085817     2.760220
 H     4.905919     3.083074     2.602511
 H     3.646094     2.486615     1.506372
 H     5.251722     1.759577     1.470838
 H     2.204827     1.028109     5.237374
 H     1.939006     2.302787     4.035163
 H     3.213935     2.480702     5.247948
 H     6.252478     0.036769     3.821949
 H     5.258568    -0.160397     5.277543
 H     5.902702     1.428823     4.851220
 H     7.904638    -3.046938    -1.732781
 H     6.288118    -2.839965    -2.425259
 H     6.475265    -3.618755    -0.846032
 H     7.202744     0.629945    -1.248039
 H     6.707244    -0.311511    -2.661405
 H     8.328456    -0.533150    -1.980660
 H     7.608661    -0.526783     0.996687
 H     8.676396    -1.674940     0.176319
 H     7.332220    -2.273695     1.157178
 H     1.098034    -0.376028    -2.131002
 H     0.562619    -2.756398    -0.345598
 H     2.211960    -3.368129    -0.387321
 H     0.888780    -4.384482    -0.976873
 H     2.620699    -4.788095    -3.258714
 H     3.850333    -3.602897    -2.814870
 H     3.115372    -3.557138    -4.429116
 H     0.177368    -2.173043    -4.666822
 H    -0.806564    -2.170563    -3.197130
 H    -0.313434    -3.705807    -3.943059
 H     3.246361    -0.437705    -6.316405
 H     2.339699    -1.815297    -5.683149
 H     4.013417    -1.540720    -5.169156
 H     0.609026     1.719051    -3.908544
 H     0.058020     0.215042    -4.655679
 H     1.016684     1.372516    -5.598248
 H     4.465641     1.417007    -4.733648
 H     4.484963     1.189468    -2.976485
 H     3.413043     2.391068    -3.691938
 H    -5.017799    -3.119997     0.315023
 H    -6.024148     1.022567     0.335567
 H    -1.489128    -2.621720    -0.529804
 H    -3.172887    -3.018660    -3.198563
 H    -4.744875    -3.081649    -2.394366
 H    -4.180212    -4.469356    -3.347840
 H    -4.442934    -6.410674    -0.934477
 H    -5.176183    -5.127374     0.026633
 H    -3.768116    -6.002847     0.644141
 H    -1.066005    -5.922328    -0.836599
 H    -0.855900    -4.887978    -2.256917
 H    -1.956192    -6.268977    -2.324832
 H    -3.197300    -3.859646     3.829093
 H    -4.138122    -4.400468     2.430992
 H    -4.078796    -2.679696     2.841080
 H    -0.045988    -4.896024     1.173601
 H    -1.510729    -5.827591     1.534895
 H    -0.568317    -5.111753     2.848405
 H    -1.557502    -1.008595     2.402212
 H    -0.044807    -1.768473     1.900587
 H    -0.712369    -2.117496     3.504015
 H    -2.544907     2.180784    -0.014433
 H    -4.745214     5.146785     1.029029
 H    -3.008034     5.148752     1.394347
 H    -4.186554     5.138720     2.703731
 H    -2.961248     2.502731     4.007620
 H    -1.727197     2.696950     2.750440
 H    -2.597632     1.164957     2.899368
 H    -5.828558     2.965891     3.427187
 H    -5.775974     1.348332     2.710725
 H    -6.528589     2.691760     1.828272
 H    -4.528010     2.166964    -3.843353
 H    -4.738369     0.803276    -2.727244
 H    -3.119849     1.418706    -3.070259
 H    -6.499609     3.919157    -2.154985
 H    -6.338471     3.979503    -0.394844
 H    -6.789087     2.465128    -1.197521
 H    -2.305487     4.308981    -1.926237
 H    -3.528560     5.240226    -1.052424
 H    -3.724736     4.923945    -2.781386
 H    -7.215689    -1.201083     2.604951
 H    -7.654479     0.277841     1.735861
 H    -8.815209    -1.054308     1.847488
 H    -7.569620    -1.254911    -1.709154
 H    -9.022824    -1.062297    -0.704291
 H    -7.840355     0.251710    -0.820016
 H    -7.108110    -3.428328    -0.445506
 H    -6.963736    -3.412256     1.325897
 H    -8.532840    -3.128040     0.559947
 C     1.102081     3.888020    -2.193854
 C     1.974309     4.917574    -2.531638
 C     3.304461     4.882741    -2.113624
 C     3.757067     3.797600    -1.363484
 C     2.887333     2.767138    -1.033025
 H     0.065379     3.940007    -2.511976
 H     1.608965     5.759766    -3.113454
 H     3.980657     5.693195    -2.371598
 H     4.793208     3.747728    -1.039580
 H     3.248714     1.913615    -0.470336
184
TS_23b_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
Si    -1.125296     0.790782    -0.331550
Si     0.895891    -0.081615     0.520115
 C     0.710216     1.585679     1.352812
 C    -0.553500     2.012357     0.990875
 H    -1.069599     2.836056     1.478952
 C    -0.852467     3.128521    -1.240632
 C    -0.945456     1.960781    -1.800672
 H    -0.956222     1.767864    -2.873254
 C     1.559485     2.261471     2.337627
 C     2.546252     1.541079     3.025144
 H     2.700685     0.494550     2.778953
 C     3.321510     2.148217     4.007852
 H     4.074725     1.567468     4.533503
 C     3.139273     3.498050     4.306376
 H     3.749489     3.976628     5.067495
 C     2.173648     4.232815     3.616842
 H     2.033837     5.288407     3.835172
 C     1.388181     3.621852     2.644716
 H     0.649407     4.203102     2.100187
 C    -0.867421     4.459330    -0.843453
 C     0.333756     5.118705    -0.475325
 H     1.264916     4.571480    -0.538125
 C     0.307078     6.425446    -0.022256
 H     1.239989     6.910810     0.252562
 C    -0.907335     7.112463     0.097071
 H    -0.924001     8.135045     0.462470
 C    -2.099637     6.470818    -0.253209
 H    -3.045532     6.998176    -0.161052
 C    -2.093751     5.166560    -0.723324
 H    -3.018224     4.668546    -0.997113
 C    -2.799532    -0.045181    -0.144696
 C    -3.516721    -0.542448    -1.256461
 C    -4.764459    -1.153329    -1.066182
 H    -5.277618    -1.534325    -1.940873
 C    -5.329907    -1.315251     0.193569
 C    -4.609750    -0.829136     1.285724
 H    -5.004813    -0.953644     2.289707
 C    -3.364503    -0.212000     1.148378
 C    -2.990570    -0.488217    -2.663677
 H    -1.963588    -0.102749    -2.660734
Si    -2.757822    -2.236037    -3.389332
 C    -2.526405    -3.442045    -1.961937
 H    -1.884683    -3.025516    -1.180415
 H    -2.081210    -4.383083    -2.303748
 H    -3.490897    -3.670536    -1.496751
 C    -1.244738    -2.176386    -4.505677
 H    -1.003480    -3.171748    -4.896995
 H    -0.365357    -1.805671    -3.970678
 H    -1.418113    -1.516480    -5.363077
 C    -4.205473    -2.859827    -4.423719
 H    -3.980373    -3.873129    -4.779025
 H    -4.387743    -2.236021    -5.305371
 H    -5.135702    -2.916152    -3.847966
Si    -3.980555     0.756635    -3.705755
 C    -4.029924     2.433039    -2.845087
 H    -4.877543     3.018634    -3.220995
 H    -3.119485     3.016338    -3.001692
 H    -4.161578     2.301570    -1.764885
 C    -3.150205     0.919483    -5.388888
 H    -3.241954    -0.001545    -5.975286
 H    -2.081471     1.142406    -5.285421
 H    -3.603446     1.730268    -5.970970
 C    -5.783370     0.260354    -3.935980
 H    -6.320601     0.313491    -2.983144
 H    -5.917459    -0.742363    -4.349391
 H    -6.261091     0.971097    -4.621808
 C    -6.664615    -2.021946     0.415140
 C    -6.432061    -3.255157     1.305466
 H    -7.376520    -3.784231     1.481515
 H    -6.015140    -2.977372     2.278959
 H    -5.732416    -3.950753     0.828278
 C    -7.637892    -1.057980     1.114244
 H    -7.805068    -0.163970     0.503098
 H    -7.254058    -0.732949     2.086674
 H    -8.605713    -1.545990     1.281577
 C    -7.300562    -2.487314    -0.898478
 H    -7.499534    -1.647467    -1.573664
 H    -8.255943    -2.982305    -0.691618
 H    -6.661732    -3.206235    -1.424326
 C    -2.661883     0.225076     2.400617
 H    -1.691253     0.660309     2.135460
Si    -2.107024    -1.246090     3.457806
 C    -1.883676    -2.699860     2.286995
 H    -1.184836    -2.419350     1.489645
 H    -2.832977    -2.967290     1.811550
 H    -1.491150    -3.584580     2.797190
 C    -3.320832    -1.728354     4.814843
 H    -2.979527    -2.642630     5.315293
 H    -4.323530    -1.923486     4.418587
 H    -3.404514    -0.945950     5.577230
 C    -0.458339    -0.778844     4.237949
 H    -0.514088     0.182337     4.759596
 H     0.303786    -0.678574     3.455835
 H    -0.114928    -1.531276     4.956739
Si    -3.535408     1.702948     3.197127
 C    -5.154007     1.269767     4.058723
 H    -5.561300     2.166296     4.542213
 H    -5.037056     0.500615     4.827413
 H    -5.901493     0.922259     3.337607
 C    -2.354286     2.480962     4.439969
 H    -1.366586     2.659121     3.999164
 H    -2.215693     1.831174     5.311964
 H    -2.738538     3.441510     4.802506
 C    -3.980013     2.923366     1.830746
 H    -4.541997     3.773060     2.236376
 H    -4.612133     2.425963     1.086026
 H    -3.106920     3.323851     1.307648
 C     2.596540    -0.685880    -0.032094
 C     2.980864    -2.013259     0.291241
 C     4.260668    -2.470049    -0.050134
 H     4.526471    -3.482151     0.224995
 C     5.172796    -1.676005    -0.737762
 C     4.773076    -0.383048    -1.074399
 H     5.459966     0.260411    -1.615639
 C     3.525822     0.140713    -0.721892
 C     2.046220    -2.991450     0.957187
 H     1.116345    -2.459933     1.233669
Si     2.687080    -3.634459     2.623110
 C     3.486820    -2.193008     3.530554
 H     2.729435    -1.450341     3.805115
 H     4.237956    -1.698928     2.904638
 H     3.974967    -2.524575     4.454394
 C     3.926652    -5.048511     2.488035
 H     4.275640    -5.316183     3.493064
 H     4.809691    -4.797635     1.892214
 H     3.467539    -5.943062     2.053589
 C     1.239009    -4.258226     3.647941
 H     0.712947    -5.085824     3.161641
 H     0.516045    -3.456678     3.822432
 H     1.588964    -4.611712     4.625241
Si     1.465468    -4.227925    -0.363838
 C     2.827524    -5.373304    -0.982247
 H     2.403378    -6.071184    -1.714892
 H     3.286060    -5.967228    -0.186067
 H     3.618525    -4.808477    -1.485734
 C     0.048544    -5.283549     0.278919
 H    -0.749974    -4.676420     0.715152
 H     0.392465    -5.991504     1.041464
 H    -0.386189    -5.867730    -0.540679
 C     0.928143    -3.184399    -1.830330
 H     1.806288    -2.713494    -2.283291
 H     0.247314    -2.380775    -1.530157
 H     0.426734    -3.783883    -2.596315
 C     6.564876    -2.166651    -1.128840
 C     3.229347     1.560568    -1.125819
 H     2.302385     1.895863    -0.636338
Si     2.798166     1.596232    -2.977803
 C     2.165865     3.308934    -3.431431
 H     2.945383     4.067283    -3.294436
 H     1.305233     3.597040    -2.820746
 H     1.856003     3.342476    -4.482684
 C     1.508244     0.265023    -3.314187
 H     0.984531     0.447698    -4.259915
 H     0.766920     0.190416    -2.514724
 H     2.003096    -0.708593    -3.389029
 C     4.236397     1.154435    -4.111692
 H     3.860230     1.088131    -5.140449
 H     4.646259     0.172362    -3.853330
 H     5.051187     1.882206    -4.102530
Si     4.585475     2.773567    -0.540355
 C     5.454166     2.097661     0.981236
 H     6.146028     2.849668     1.379710
 H     6.023901     1.190468     0.760910
 H     4.730238     1.860438     1.764563
 C     5.909650     3.128552    -1.838945
 H     6.661841     3.794862    -1.398547
 H     5.499663     3.634508    -2.719737
 H     6.431441     2.228221    -2.180232
 C     3.824379     4.434489    -0.096802
 H     3.093583     4.332709     0.711775
 H     3.340986     4.909246    -0.957363
 H     4.610793     5.113794     0.253983
 C     6.690617    -2.144320    -2.661752
 H     5.935773    -2.791302    -3.122752
 H     6.556690    -1.133988    -3.061886
 H     7.681622    -2.499108    -2.969854
 C     7.621852    -1.233396    -0.513777
 H     7.540695    -1.221715     0.578952
 H     8.630643    -1.571812    -0.779488
 H     7.509919    -0.203923    -0.869216
 C     6.836876    -3.592276    -0.638828
 H     6.774412    -3.661971     0.453219
 H     6.132889    -4.312984    -1.069713
 H     7.846704    -3.898041    -0.934322
184
TS_67b_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
 C    -3.476504     0.401611     0.411427
 C    -2.685816    -0.557539    -0.282410
 C    -3.194283    -1.872018    -0.428297
 C    -4.462235    -2.193114     0.075370
 C    -5.253291    -1.261537     0.735327
 C    -4.733781     0.025414     0.896311
Si    -1.016096    -0.173032    -1.094829
 C    -0.860320     1.349872    -2.058254
 H    -1.396324     1.429055    -3.007718
 C    -2.419951    -2.966592    -1.116647
Si    -1.716353    -4.177121     0.163165
 C    -0.364966    -3.251161     1.086579
 C    -6.636484    -1.604632     1.285497
 C    -7.024857    -3.060611     1.008626
 C    -2.982874     1.789234     0.737925
Si    -4.047965     3.180479     0.016762
 C    -3.449572     4.851044     0.640852
Si     0.835755     0.576009     0.075197
 C     2.331346    -0.416143     0.482799
 C     2.797453    -0.608601     1.806108
 C     3.678707    -1.672915     2.042009
 C     4.128708    -2.518401     1.031172
 C     3.742316    -2.236593    -0.282988
 C     2.874148    -1.190019    -0.582239
 C     2.434454     0.292179     2.960157
Si     3.820030     1.597016     3.198609
 C     5.503395     0.805566     2.924690
 C     5.041012    -3.710392     1.307562
 C     5.325476    -3.890969     2.801856
 C     2.637498    -0.786079    -2.004243
Si     4.141934     0.274432    -2.531508
 C     4.229520     1.722032    -1.341458
 C     0.226616     2.257535    -1.870280
 C     0.395523     2.990107    -0.561801
 C     0.154679     4.451833    -0.558209
 C    -0.628697     5.049779    -1.558106
 C    -0.943088     6.402248    -1.502785
 C    -0.476012     7.190014    -0.451348
 C     0.319006     6.614489     0.539129
 C     0.638822     5.262024     0.480311
 C     0.653570     2.311833     0.593602
Si     1.975103    -0.610739     4.575557
 C     3.470026    -1.217891     5.562194
 C     0.934269    -2.124344     4.196607
 C     1.000781     0.588856     5.660455
 C     3.583499     3.019093     1.992524
 C     3.779728     2.395495     4.906810
 C     4.355996    -4.985550     0.785353
 C     6.379266    -3.505162     0.577486
Si     2.146655    -2.144756    -3.237618
 C     0.992968    -1.358106    -4.491391
 C     1.259297    -3.525447    -2.336431
 C     3.620191    -2.924896    -4.122012
 C     5.757501    -0.677343    -2.363087
 C     3.941903     0.875749    -4.294119
Si    -3.317545    -3.641780    -2.639127
 C    -2.036599    -4.329708    -3.834813
 C    -4.190619    -2.191958    -3.461107
 C    -4.567579    -4.995276    -2.235849
 C    -3.017079    -4.721621     1.412316
 C    -1.013316    -5.736171    -0.626277
 C    -6.646220    -1.382443     2.807273
 C    -7.683583    -0.689424     0.629110
Si    -2.548741     1.852791     2.578469
 C    -4.054381     1.813768     3.709335
 C    -1.558362     3.399272     3.032547
 C    -1.546182     0.298425     2.939836
 C    -3.898055     3.068098    -1.853334
 C    -5.883221     3.067756     0.440083
 C     0.915372     2.820670    -3.047571
 H     0.599410     2.780092     1.569314
 H    -0.998497     4.441891    -2.375366
 H    -1.561061     6.840592    -2.281338
 H    -0.723481     8.247070    -0.407552
 H     0.700604     7.222492     1.354945
 H     1.287917     4.828595     1.234116
 H     4.019809    -1.830206     3.056300
 H     4.146377    -2.823875    -1.101895
 H     1.542110     0.884569     2.714653
 H    -0.011345    -1.861012     3.716399
 H     0.707063    -2.670928     5.119909
 H     1.470554    -2.800738     3.523715
 H     0.288207     0.037558     6.285237
 H     0.428465     1.307453     5.064490
 H     1.654913     1.156893     6.328440
 H     3.150538    -1.439469     6.588177
 H     4.281193    -0.486396     5.623811
 H     3.885333    -2.144339     5.151234
 H     4.513628     3.589470     1.884599
 H     2.819655     3.705077     2.375825
 H     3.269094     2.689227     1.001048
 H     3.980598     1.704854     5.730427
 H     2.814076     2.876711     5.096145
 H     4.546354     3.179792     4.939220
 H     5.597165     0.411188     1.907802
 H     5.689050    -0.021490     3.618276
 H     6.292122     1.552266     3.075175
 H     4.985075    -5.862557     0.979000
 H     4.174453    -4.934480    -0.293098
 H     3.390294    -5.137800     1.280107
 H     6.877493    -2.594806     0.929659
 H     6.241451    -3.414768    -0.504642
 H     7.047801    -4.354634     0.761710
 H     5.847868    -3.024905     3.223994
 H     5.964504    -4.767960     2.952370
 H     4.402522    -4.049172     3.371589
 H     1.810286    -0.047601    -2.053413
 H     0.366571    -3.127176    -1.849420
 H     1.885469    -3.985054    -1.565068
 H     0.946165    -4.306586    -3.037477
 H     3.253038    -3.686006    -4.821585
 H     4.298050    -3.428324    -3.422945
 H     4.207709    -2.204285    -4.699192
 H     1.460717    -0.506951    -4.996889
 H     0.101132    -0.990287    -3.970253
 H     0.679151    -2.080013    -5.254380
 H     6.586412    -0.028718    -2.672602
 H     5.793073    -1.577498    -2.983456
 H     5.935812    -0.969634    -1.323559
 H     2.996494     1.407332    -4.423754
 H     3.976572     0.056186    -5.019386
 H     4.748506     1.575121    -4.542486
 H     4.903376     2.503525    -1.709919
 H     4.590213     1.389633    -0.363209
 H     3.242865     2.173565    -1.202170
 H    -4.817058    -3.206708    -0.058086
 H    -5.316860     0.766618     1.429872
 H    -1.519285    -2.506974    -1.561878
 H    -3.470177    -1.394217    -3.679398
 H    -4.956336    -1.770243    -2.801661
 H    -4.668801    -2.484971    -4.402973
 H    -4.984409    -5.413650    -3.159990
 H    -5.406173    -4.617069    -1.641596
 H    -4.106707    -5.818916    -1.679220
 H    -1.496800    -5.183578    -3.413832
 H    -1.301014    -3.559377    -4.091732
 H    -2.514616    -4.659823    -4.764784
 H    -2.566169    -5.414100     2.133732
 H    -3.854597    -5.241306     0.933121
 H    -3.421292    -3.869278     1.967128
 H    -0.223118    -5.511466    -1.347345
 H    -1.789324    -6.315434    -1.138969
 H    -0.582662    -6.379427     0.150893
 H    -0.770033    -2.316707     1.491111
 H     0.482411    -2.989820     0.444488
 H     0.018074    -3.837937     1.928087
 H    -2.016140     1.947550     0.239162
 H    -2.195730     4.129609     3.542791
 H    -1.131283     3.898134     2.159654
 H    -0.738417     3.147694     3.716870
 H    -1.303529     0.208123     4.002926
 H    -0.601243     0.286684     2.380934
 H    -2.110370    -0.589877     2.637740
 H    -3.735519     1.931726     4.752343
 H    -4.596378     0.866929     3.633259
 H    -4.751629     2.628820     3.484147
 H    -4.510233     3.824142    -2.358706
 H    -4.222633     2.078662    -2.195977
 H    -2.858412     3.197900    -2.166348
 H    -6.386018     3.973190     0.077704
 H    -6.070648     2.998575     1.517487
 H    -6.357104     2.209744    -0.046291
 H    -2.372268     4.983420     0.517731
 H    -3.690170     4.984589     1.701662
 H    -3.944251     5.656944     0.085722
 H    -5.886701    -2.003283     3.295871
 H    -6.443629    -0.337426     3.062305
 H    -7.625495    -1.644565     3.226107
 H    -7.682158    -0.816359    -0.459350
 H    -8.687346    -0.928162     1.001558
 H    -7.487880     0.365476     0.845082
 H    -7.060825    -3.271076    -0.066407
 H    -6.324160    -3.763348     1.473353
 H    -8.020584    -3.261499     1.419664
 C     0.593646     2.400851    -4.354502
 C     1.204804     2.963387    -5.470187
 C     2.193608     3.935234    -5.323885
 C     2.566469     4.326232    -4.038428
 C     1.940471     3.781437    -2.924288
 H    -0.133600     1.610580    -4.501584
 H     0.920045     2.620292    -6.461702
 H     2.681338     4.362805    -6.195323
 H     3.351307     5.065255    -3.898691
 H     2.246398     4.113500    -1.938385
184
TS_34b_B3PW91-D3(BJ)//LANL2DZ(d)(Si)/6-31G(d)(C,H)_optimization
Si    -0.968168     0.565557    -0.101438
Si     0.912908    -0.403611     0.772416
 C     0.856338     0.965617     2.028416
 C    -0.103086     1.991184     1.889380
 H    -0.489569     2.428708     2.811619
 C    -0.402081     2.854758     0.720417
 C    -0.752445     2.329209    -0.494088
 H    -0.823328     2.928141    -1.394127
 C     1.530783     0.788459     3.329460
 C     2.374651    -0.317926     3.536471
 H     2.460023    -1.062163     2.747347
 C     3.102294    -0.476420     4.706186
 H     3.757088    -1.336621     4.818261
 C     2.979847     0.455244     5.738875
 H     3.532851     0.326456     6.665209
 C     2.141414     1.554105     5.564589
 H     2.042636     2.294265     6.354627
 C     1.439250     1.725971     4.375294
 H     0.831578     2.617166     4.254471
 C    -0.340539     4.312860     0.959201
 C     0.523616     4.830011     1.936638
 H     1.136775     4.145379     2.514645
 C     0.636341     6.202944     2.131917
 H     1.323732     6.584913     2.881677
 C    -0.115819     7.084154     1.356506
 H    -0.028241     8.156469     1.508515
 C    -0.981641     6.582678     0.384427
 H    -1.575748     7.263518    -0.219254
 C    -1.096921     5.210793     0.190536
 H    -1.787651     4.824979    -0.552121
 C    -2.684559    -0.127205    -0.143277
 C    -3.475559    -0.033023    -1.312429
 C    -4.750556    -0.608237    -1.320558
 H    -5.333841    -0.536394    -2.231795
 C    -5.262356    -1.288981    -0.217623
 C    -4.473332    -1.356435     0.933901
 H    -4.851168    -1.865232     1.814709
 C    -3.201701    -0.784499     1.003573
 C    -3.001512     0.676640    -2.547661
 H    -1.937025     0.939928    -2.435907
Si    -3.010169    -0.416710    -4.118643
 C    -3.228288    -2.231743    -3.659397
 H    -2.725265    -2.492003    -2.725488
 H    -2.828266    -2.872117    -4.454895
 H    -4.289143    -2.476298    -3.539905
 C    -1.376520    -0.120072    -4.999575
 H    -1.322443    -0.698932    -5.929083
 H    -0.520647    -0.397185    -4.378028
 H    -1.265543     0.938923    -5.261298
 C    -4.380086    -0.015123    -5.347229
 H    -4.312931    -0.720873    -6.184690
 H    -4.289683     0.994546    -5.761357
 H    -5.378924    -0.116927    -4.910608
Si    -3.866979     2.377434    -2.649912
 C    -4.047727     3.062511    -0.910174
 H    -4.345723     4.117567    -0.932070
 H    -3.134335     2.969350    -0.318675
 H    -4.832064     2.505735    -0.385475
 C    -2.802421     3.482285    -3.742142
 H    -2.748548     3.087440    -4.763626
 H    -1.775982     3.560468    -3.365872
 H    -3.213691     4.496544    -3.801331
 C    -5.623768     2.326948    -3.327923
 H    -6.216428     1.545643    -2.839345
 H    -5.680558     2.176141    -4.407913
 H    -6.105615     3.285476    -3.098253
 C    -6.628809    -1.969369    -0.236420
 C    -6.427474    -3.479117    -0.016065
 H    -7.393531    -3.998012    -0.023244
 H    -5.940963    -3.684589     0.942999
 H    -5.801492    -3.906153    -0.807545
 C    -7.501445    -1.394737     0.892344
 H    -7.635382    -0.314164     0.769174
 H    -7.057275    -1.568598     1.877383
 H    -8.491300    -1.866347     0.884573
 C    -7.362765    -1.766087    -1.565549
 H    -7.543649    -0.704633    -1.770708
 H    -8.335997    -2.267690    -1.529346
 H    -6.803614    -2.189741    -2.407546
 C    -2.447951    -0.824240     2.296910
 H    -1.453286    -0.368423     2.157423
Si    -2.006498    -2.588255     2.850541
 C    -1.760097    -3.602348     1.289001
 H    -0.995741    -3.120296     0.670348
 H    -2.680586    -3.664221     0.698903
 H    -1.425394    -4.619288     1.519103
 C    -3.333061    -3.410524     3.908394
 H    -3.060829    -4.459279     4.079611
 H    -4.321474    -3.401449     3.436248
 H    -3.421761    -2.931225     4.889427
 C    -0.405978    -2.530704     3.827669
 H    -0.451726    -1.832283     4.668569
 H     0.404589    -2.196754     3.171373
 H    -0.150293    -3.520393     4.224109
Si    -3.246483     0.354204     3.555560
 C    -4.923091    -0.236552     4.180484
 H    -5.301195     0.479629     4.920643
 H    -4.886839    -1.219403     4.658033
 H    -5.653739    -0.276336     3.365867
 C    -2.076439     0.550933     5.012775
 H    -1.047659     0.734777     4.686189
 H    -2.069374    -0.350590     5.636077
 H    -2.383983     1.388630     5.649792
 C    -3.571676     1.993940     2.694070
 H    -3.926155     2.747888     3.406849
 H    -4.347090     1.862391     1.932072
 H    -2.685719     2.392044     2.193228
 C     2.515108    -0.634734    -0.215718
 C     2.915622    -1.974489    -0.464739
 C     4.141761    -2.236428    -1.088629
 H     4.410888    -3.270169    -1.262358
 C     4.989441    -1.219254    -1.508626
 C     4.574292     0.095421    -1.287814
 H     5.201240     0.908758    -1.631587
 C     3.369249     0.419144    -0.653318
 C     2.038260    -3.157925    -0.136053
 H     1.212238    -2.807242     0.510143
Si     2.866557    -4.498327     0.912112
 C     3.995089    -3.668800     2.169346
 H     3.399076    -3.106646     2.897074
 H     4.683971    -2.968594     1.685481
 H     4.586417    -4.407236     2.723315
 C     3.858537    -5.745972    -0.097742
 H     4.237502    -6.537937     0.559777
 H     4.723104    -5.295613    -0.596760
 H     3.240496    -6.224747    -0.865485
 C     1.525763    -5.432198     1.845963
 H     0.853766    -5.973179     1.172778
 H     0.921098    -4.739029     2.439766
 H     1.971062    -6.161521     2.533133
Si     1.163002    -3.702314    -1.727723
 C     2.375571    -3.995375    -3.137654
 H     1.831886    -4.324848    -4.031509
 H     3.113109    -4.767623    -2.893375
 H     2.918340    -3.078764    -3.388753
 C     0.140649    -5.265477    -1.494509
 H    -0.591672    -5.153742    -0.689587
 H     0.768487    -6.134191    -1.267674
 H    -0.409035    -5.488001    -2.417170
 C     0.028731    -2.285922    -2.223817
 H     0.602124    -1.353897    -2.268786
 H    -0.784729    -2.156031    -1.500375
 H    -0.415919    -2.459810    -3.208119
 C     6.316120    -1.498050    -2.212463
 C     3.001075     1.880334    -0.557063
 H     2.068163     1.977073     0.015424
Si     2.546828     2.524970    -2.285808
 C     1.597804     4.156623    -2.215638
 H     2.266148     5.009449    -2.371909
 H     1.089649     4.311219    -1.261976
 H     0.840898     4.185810    -3.009625
 C     1.488558     1.215499    -3.127288
 H     1.175156     1.536293    -4.126909
 H     0.586437     1.009363    -2.541200
 H     2.043098     0.276310    -3.224835
 C     4.047543     2.821189    -3.387633
 H     3.715807     3.215055    -4.356351
 H     4.607829     1.901708    -3.581021
 H     4.732105     3.557270    -2.951770
Si     4.240800     2.951953     0.405119
 C     4.222080     2.469708     2.217846
 H     5.034466     2.973468     2.755692
 H     4.352092     1.389980     2.343794
 H     3.280940     2.736353     2.705259
 C     6.032671     2.789988    -0.166664
 H     6.630621     3.549390     0.352979
 H     6.167170     2.946430    -1.242108
 H     6.447614     1.811250     0.093084
 C     3.784123     4.772236     0.245721
 H     2.729441     4.960522     0.465015
 H     3.992869     5.157419    -0.758304
 H     4.381054     5.360591     0.953619
 C     6.271990    -0.892787    -3.625745
 H     5.447475    -1.321366    -4.206680
 H     6.132594     0.192470    -3.593204
 H     7.209346    -1.094270    -4.158653
 C     7.462450    -0.853500    -1.415801
 H     7.499896    -1.253708    -0.396342
 H     8.425488    -1.056472    -1.900135
 H     7.344561     0.232162    -1.346802
 C     6.599578    -2.998544    -2.339083
 H     6.655585    -3.482345    -1.357090
 H     5.831047    -3.508650    -2.930816
 H     7.561605    -3.151377    -2.840972
