11
1 of C5H6      el energy= -193.917584552
C    -0.000012 -0.285431  1.179604
C    -0.000012  0.993161  0.732068
C    -0.000012  0.993161 -0.732068
C    -0.000012 -0.285431 -1.179604
H    -0.000004 -0.615726  2.216446
H     0.000001  1.890098  1.350735
H     0.000001  1.890098 -1.350735
H    -0.000004 -0.615726 -2.216446
C     0.000004 -1.212816 -0.000000
H     0.880027 -1.882159 -0.000000
H    -0.879766 -1.882447  0.000000

11
TS-1 of C5H6    el energy= -193.880657060
C    -0.413828  1.149834 -0.018400
C     0.938592  0.747270 -0.041428
C     0.939671 -0.745853 -0.041438
C    -0.411921 -1.150480 -0.018267
C    -1.217319 -0.000952 -0.009116
H    -0.758930  2.179400  0.031832
H     1.154030  0.001146  1.019472
H     1.827622 -1.356201 -0.186654
H    -0.755383 -2.180581  0.032350
H    -2.304213 -0.001820  0.060258
H     1.825708  1.359144 -0.185359

11
TS-1-i of C5H6  el energy= -193.791437284
C     1.062789 -0.946193  0.127643
C     1.155225  0.418281  0.014985
C    -0.000202  1.206167 -0.000030
C    -1.155322  0.418010 -0.014991
C    -1.062607 -0.946513 -0.127750
H     0.000338 -1.562028 -0.000195
H     2.155190  0.845167 -0.101425
H    -0.000364  2.292658  0.000163
H    -2.155413  0.844572  0.101578
H    -1.697115 -1.659639  0.412333
H     1.698063 -1.659245 -0.411591

11
1 of NC4H6+     el energy= -210.299216979
C    -0.250106 -1.181277 -0.000222
C     1.013140 -0.732012 -0.000007
C     1.013140  0.732012 -0.000007
C    -0.250106  1.181277 -0.000222
N    -1.147419 -0.000000 -0.000136
H    -1.766219 -0.000000 -0.831002
H    -0.697280 -2.170240  0.001251
H     1.900726 -1.359973  0.000179
H     1.900726  1.359973  0.000179
H    -0.697280  2.170240  0.001251
H    -1.765149 -0.000000  0.831849

11
TS-1-i of NC4H6+      el energy= -210.199652791
C    -1.246752 -0.971832 -0.093089
C    -1.253191  0.366346 -0.050071
C    -0.080346  1.154228  0.054324
C     1.138519  0.477167  0.010434
H     0.244422 -1.359525 -0.128361
H    -2.237332  0.867870 -0.101869
H    -0.134269  2.238483  0.108969
H     2.060331  1.028131 -0.206539
H     2.011322 -1.311945 -0.356866
H    -1.780717 -1.708374  0.520173
N     1.212410 -0.844298  0.090700

11
TS-1 of NC4H6+     el energy= -210.260598906
C    -0.828835  0.914670 -0.004298
C     0.544207  1.066175 -0.040138
C     0.019501 -1.198530 -0.027246
C    -1.146985 -0.465568 -0.014442
H    -1.534982  1.740044  0.042712
H     1.105518  0.378576  1.018497
H     2.040174 -0.542560 -0.304558
H     0.193293 -2.268746  0.039963
H    -2.147464 -0.887639  0.029930
H     1.214205  1.894917 -0.254078
N     1.085990 -0.316438 -0.007960

23
1 of (C5H5)SiMe3     el energy= -602.343980410
Si   -0.039363  1.058589  0.000000
C    -1.890769  0.749795  0.000000
C     0.469140  2.025120  1.536291
C     0.469140  2.025120 -1.536291
C     0.469140 -1.405870  1.171206
C    -0.274118 -2.461255  0.724731
C    -0.274118 -2.461255 -0.724731
C     0.469140 -1.405870 -1.171206
C     0.931246 -0.619692 -0.000000
H    -2.198728  0.182058 -0.888540
H    -2.198728  0.182058  0.888540
H    -2.431561  1.708283  0.000000
H     1.558958  2.170218  1.577846
H    -0.000139  3.020706  1.537720
H     0.159743  1.507098  2.455406
H     0.159743  1.507098 -2.455406
H    -0.000139  3.020706 -1.537720
H     1.558958  2.170218 -1.577846
H     0.663277 -1.137392  2.207813
H    -0.793506 -3.187452  1.348936
H    -0.793506 -3.187452 -1.348936
H     0.663277 -1.137392 -2.207813
H     1.990634 -0.315562 -0.000000

23
2 of (C5H5)SiMe3    el energy= -602.340092824
Si   -1.220711  0.011751  0.000006
C    -1.831151 -0.904836 -1.533716
C    -1.831054 -0.904621  1.533897
C    -1.879441  1.776443 -0.000102
C     1.555751 -1.157030 -0.000050
C     0.645714  0.052656 -0.000045
C     1.452743  1.153294 -0.000106
C     2.860414  0.762928  0.000084
C     2.943008 -0.589321 -0.000018
H    -1.499849 -0.400755 -2.453347
H    -1.446921 -1.935748 -1.557895
H    -2.930329 -0.958111 -1.551283
H    -1.499403 -0.400570  2.453420
H    -2.930241 -0.957605  1.551728
H    -1.447086 -1.935632  1.558047
H    -1.542628  2.328080 -0.890089
H    -2.979716  1.779600 -0.000313
H    -1.542962  2.328088  0.890004
H     1.376491 -1.803703  0.878869
H     1.376522 -1.803756 -0.878931
H     1.109117  2.188849 -0.000133
H     3.699388  1.458708  0.000176
H     3.851669 -1.189039 -0.000004

23
3 of (C5H5)SiMe3    el energy= -602.338218592
Si   -0.037740 -1.237185 -0.000000
C     0.857083 -1.865215  1.537485
C    -1.823682 -1.835118 -0.000000
C     0.857083 -1.865215 -1.537485
C    -1.087609  1.472114  0.000000
C    -0.010483  0.637463  0.000000
C     1.199125  1.484658  0.000000
C     0.857083  2.794203  0.000000
C    -0.637876  2.903572  0.000000
H     1.893989 -1.498743  1.568824
H     0.353446 -1.523291  2.453394
H     0.888907 -2.965121  1.555415
H    -2.363213 -1.479530 -0.890115
H    -1.865047 -2.934613 -0.000000
H    -2.363213 -1.479530  0.890115
H     1.893989 -1.498743 -1.568824
H     0.888907 -2.965121 -1.555415
H     0.353446 -1.523291 -2.453394
H    -2.135428  1.172914 -0.000000
H    -1.017091  3.456469  0.879624
H     2.218721  1.096861  0.000000
H     1.533701  3.647088  0.000000
H    -1.017091  3.456469 -0.879624

23
TS-1 of (C5H5)SiMe3    el energy= -602.338008981
Si   -1.094910 -0.000000 -0.047296
C    -1.283719 -1.532078 -1.123381
C    -2.422778  0.000003  1.291275
C    -1.283715  1.532077 -1.123383
C     0.632961 -0.000000  0.863082
C     1.455684 -1.171318  0.447419
C     2.559014 -0.727152 -0.216007
C     2.559013  0.727151 -0.216008
C     1.455683  1.171318  0.447417
H    -0.487076 -1.581267 -1.879174
H    -1.240099 -2.455128 -0.527602
H    -2.253016 -1.511334 -1.645081
H    -2.339873  0.889366  1.933934
H    -3.428941  0.000005  0.845561
H    -2.339878 -0.889361  1.933934
H    -0.487069  1.581265 -1.879172
H    -2.253010  1.511333 -1.645086
H    -1.240098  2.455126 -0.527604
H     0.358637  0.000001  1.931996
H     1.177644 -2.208645  0.622783
H     3.325515 -1.351494 -0.673808
H     3.325514  1.351493 -0.673811
H     1.177643  2.208645  0.622779

23
TS-1-1 of (C5H5)SiMe3    el energy= -602.325661297
Si   -0.892605  0.000065  0.083500
C    -0.488339  0.002020  1.912229
C    -1.980924  1.496116 -0.327305
C    -1.979346 -1.498032 -0.324137
C     0.822559 -0.732303 -1.043315
C     0.822459  0.732267 -1.043169
C     1.802570  1.145698 -0.108199
C     2.390737 -0.000067  0.453103
C     1.802623 -1.145811 -0.108397
H     0.079289 -0.886292  2.214520
H     0.074971  0.893402  2.213541
H    -1.448845 -0.000053  2.452291
H    -2.209991  1.543652 -1.402425
H    -2.938461  1.419612  0.211986
H    -1.493199  2.438150 -0.040363
H    -1.490391 -2.438942 -0.035603
H    -2.936750 -1.421637  0.215416
H    -2.208792 -1.547881 -1.399066
H     0.366615 -1.354707 -1.810817
H     0.366679  1.354714 -1.810733
H     2.019985  2.177978  0.157833
H     3.141200 -0.000109  1.242096
H     2.020119 -2.178120  0.157461

23
TS-1-2-i of (C5H5)SiMe3     el energy= -602.223546297
Si    1.298460  0.019970  0.011251
C     1.636822  0.006635  1.863113
C     2.120385 -1.463549 -0.811506
C     1.897779  1.639634 -0.733036
C    -0.520855 -0.170441 -0.394012
C    -1.430377 -1.173720 -0.172502
C    -2.784066 -0.901395  0.053701
C    -3.038431  0.475651  0.079162
C    -2.006456  1.368357 -0.012722
H     1.119358  0.841889  2.356892
H     1.276558 -0.926787  2.319287
H     2.713923  0.098375  2.072763
H     3.207346 -1.428537 -0.641026
H     1.746100 -2.409411 -0.394052
H     1.939108 -1.469444 -1.894955
H     1.364141  2.497743 -0.296629
H     2.970247  1.785947 -0.536036
H     1.742365  1.658091 -1.821040
H    -0.869339  1.020981 -0.296124
H    -1.037347 -2.194247 -0.128822
H    -3.538801 -1.666517  0.212796
H    -4.052531  0.877736  0.156551
H    -2.008380  2.347567 -0.500305

23
TS-1-2 of (C5H5)SiMe3     el energy= -602.304005472
Si   -1.221093  0.006167  0.010668
C    -1.885958 -1.510567 -0.890608
C    -1.671996 -0.093870  1.836535
C    -1.925587  1.580025 -0.742377
C     1.514618  1.165957 -0.087327
C     0.647778  0.040598 -0.148734
C     1.563912 -1.150579 -0.057396
C     2.881978 -0.668848  0.069745
C     2.839768  0.734359  0.056195
H    -1.656714 -1.473014 -1.965849
H    -1.459994 -2.440526 -0.485109
H    -2.979099 -1.575424 -0.782972
H    -1.277765  0.774488  2.384153
H    -2.763601 -0.117549  1.974684
H    -1.251395 -0.999661  2.297352
H    -1.672166  1.659250 -1.809470
H    -3.021893  1.599556 -0.650445
H    -1.533148  2.473278 -0.234494
H     1.187468  2.199487 -0.182429
H     1.036317 -0.690684 -1.167299
H     1.213966 -2.176012  0.041916
H     3.774152 -1.288353  0.125869
H     3.712096  1.386377  0.088539

23
TS-2-3-i of (C5H5)SiMe3     el energy= -602.217051832
Si   -1.253268 -0.014357  0.007512
C    -1.830260 -1.204926 -1.329402
C    -1.687527 -0.675270  1.715091
C    -2.025368  1.682216 -0.246397
C     1.201062  1.341173 -0.215278
C     0.640872  0.101536 -0.118894
C     1.449986 -1.042007 -0.067364
C     2.824798 -0.750445  0.029822
C     3.271094  0.532646  0.143291
H    -1.576899 -0.824023 -2.328973
H    -1.360165 -2.192270 -1.215320
H    -2.921237 -1.341733 -1.279560
H    -1.310497 -0.006183  2.501989
H    -2.778269 -0.763490  1.834651
H    -1.242759 -1.667568  1.876609
H    -1.739045  2.110394 -1.217612
H    -3.122966  1.608747 -0.217804
H    -1.720950  2.387259  0.541094
H     4.213945  0.927084 -0.247345
H     3.569095 -1.550777 -0.022959
H     1.063692 -2.058350 -0.105439
H     2.483368  1.435258 -0.057560
H     0.920486  2.227107  0.367850

23
TS-2-3 of (C5H5)SiMe3     el energy= -602.302202972
Si   -1.223399  0.000990 -0.002503
C    -1.835453  1.730779 -0.439693
C    -1.883792 -1.253314 -1.245511
C    -1.838043 -0.460308  1.721846
C     1.491220 -1.149056 -0.024824
C     0.644325 -0.014990 -0.052540
C     1.495014  1.121295 -0.064664
C     2.903973  0.637199 -0.031516
C     2.840358 -0.773587 -0.004518
H    -1.468298  2.479670  0.278183
H    -1.502377  2.030422 -1.444347
H    -2.934931  1.770233 -0.424327
H    -1.510943 -2.264131 -1.022173
H    -2.983433 -1.290366 -1.225867
H    -1.567379 -0.999181 -2.267543
H    -1.476460  0.256557  2.473774
H    -2.937930 -0.472262  1.764014
H    -1.477287 -1.458433  2.011634
H     1.140171 -2.179998  0.031997
H     2.247733  1.086229  1.013486
H     1.217645  2.163088 -0.212995
H     3.776965  1.274064 -0.156529
H     3.698497 -1.437849  0.064253

23
TS-3-3-i of (C5H5)SiMe3    el energy= -602.213173090
Si    1.218907  0.004657  0.001853
C     1.860840 -0.807080 -1.576744
C     1.823342  1.788278  0.086290
C     1.862835 -0.965818  1.485921
C    -1.475336  1.143689 -0.007909
C    -0.649517  0.003189  0.005810
C    -1.463392 -1.149294  0.012860
C    -2.824251 -1.064227  0.114431
C    -2.836470  1.044534 -0.124129
H     1.518408 -0.259908 -2.467145
H     2.961141 -0.833533 -1.592265
H     1.499977 -1.843112 -1.662909
H     1.487729  2.284902  1.008789
H     2.922897  1.823047  0.070476
H     1.460395  2.375867 -0.770199
H     1.486495 -1.999944  1.475254
H     2.962527 -1.010555  1.487020
H     1.537286 -0.503595  2.429209
H    -1.068697  2.154232  0.101497
H    -3.456840 -0.016066 -0.001675
H    -1.046287 -2.156581 -0.092825
H    -3.550446 -1.715335 -0.384954
H    -3.567584  1.675759  0.394605

23
TS-3-3 of (C5H5)SiMe3     el energy= -602.300473193
Si    1.225970  0.000012 -0.000511
C     1.875032 -1.544050 -0.865700
C     1.874943  1.546071 -0.862186
C     1.801438 -0.002036  1.796962
C    -1.477588  1.144499 -0.053474
C    -0.648653  0.000018 -0.070245
C    -1.477558 -1.144486 -0.053457
C    -2.829976 -0.746737 -0.026644
C    -2.829995  0.746717 -0.026662
H     1.512118 -2.459471 -0.374994
H     1.551066 -1.574273 -1.916193
H     2.974909 -1.571089 -0.847353
H     1.512251  2.460364 -0.369217
H     2.974826  1.572949 -0.844021
H     1.550764  1.578818 -1.912538
H     1.428559 -0.891004  2.326843
H     2.900096 -0.002086  1.863949
H     1.428512  0.885700  2.328870
H    -1.139745  2.178579 -0.026292
H    -2.998342 -0.000023  1.040599
H    -1.139701 -2.178562 -0.026252
H    -3.722356 -1.359295 -0.133899
H    -3.722394  1.359249 -0.133907

23
1 of (C5H5)GeMe3     el energy= -2389.66231649
Ge   -0.873724 -0.000524  0.058866
C    -0.445525 -0.155955  1.968777
C    -1.829650  1.680588 -0.330268
C     2.679576  0.723938  0.217603
C     2.674835 -0.724881  0.216840
C     1.628381 -1.166897 -0.544612
C     0.859678  0.006916 -1.015831
C    -1.946676 -1.533341 -0.566125
C     1.634986  1.173990 -0.542117
H    -1.265157  0.256864  2.572256
H    -1.420129 -2.475879 -0.366712
H    -2.911530 -1.555135 -0.040679
H    -2.140689 -1.458619 -1.644579
H     0.515455  0.009990 -2.059942
H     1.372860  2.210925 -0.743171
H     3.398705  1.345962  0.749218
H     3.387898 -1.352162  0.750219
H     1.359454 -2.202037 -0.746719
H     0.474552  0.402026  2.185843
H    -0.292828 -1.206484  2.244306
H    -1.953168  1.816133 -1.413218
H    -1.273813  2.537896  0.071124
H    -2.826072  1.661145  0.132721

23
1-Cs of (C5H5)GeMe3    el energy= -2389.66224917
Ge    0.036433  0.875226  -0.000000
C    -0.499791  1.876565   1.612867
C     1.966386  0.516785  -0.000000
C    -0.499791 -1.650182  -1.170675
C    -0.499791 -1.650182   1.170675
C    -0.987125 -0.886359   0.000000
C     0.279605 -2.681146   0.724588
C     0.279605 -2.681146  -0.724588
C    -0.499791  1.876565  -1.612867
H     2.246118 -0.058636   0.890845
H    -1.590035  2.005646  -1.645459
H    -0.032927  2.871290  -1.610202
H    -0.180971  1.343912  -2.518305
H    -0.180971  1.343912   2.518305
H    -0.032927  2.871290   1.610202
H    -1.590035  2.005646   1.645459
H    -0.706445 -1.388515  -2.206729
H     0.824864 -3.387868  -1.348929
H     0.824864 -3.387868   1.348929
H    -0.706445 -1.388515   2.206729
H    -2.040672 -0.571252   0.000000
H     2.246118 -0.058636  -0.890845
H     2.517765  1.466977  -0.000000

23
2 of (C5H5)GeMe3     el energy= -2389.65552967
Ge   1.009321  -0.008257   0.000077
C    1.647832   0.947740  -1.605825
C    1.646938   0.949737   1.605144
C   -1.844627   1.159758  -0.000397
C   -3.147816  -0.761513   0.000151
C   -3.232376   0.590472  -0.000112
C   -0.939606  -0.050037  -0.000370
C    1.686078  -1.858305   0.001001
C   -1.738717  -1.152999   0.000043
H    1.338775  -2.395806   0.893520
H    2.784485  -1.859896   0.000261
H    1.262428   1.976511  -1.618639
H    2.745649   0.989504  -1.616885
H    1.306104   0.436746  -2.515738
H    1.304391   0.440266   2.515593
H    2.744779   0.990919   1.616823
H    1.262108   1.978735   1.616137
H   -1.664488   1.805986   0.878697
H   -1.664880   1.805629  -0.879844
H   -1.393666  -2.188032   0.000223
H   -3.986319  -1.457954   0.000356
H   -4.141583   1.189210  -0.000228
H    1.337690  -2.396724  -0.890556

23
TS-1 of (C5H5)GeMe3    el energy= -2389.65757398
Ge    0.897624 -0.000000 -0.039958
C    -2.775436 -0.726828 -0.231121
C    -1.701658 -1.170910  0.482518
C     1.073378  1.606824 -1.163849
C     1.073388 -1.606829 -1.163842
C    -2.775436  0.726825 -0.231124
C    -1.701657  1.170910  0.482514
C     2.288221  0.000007  1.360421
C    -0.905389  0.000001  0.930465
H     0.251072  1.650498 -1.889212
H    -1.430634  2.207702  0.672105
H    -3.518640 -1.351225 -0.725591
H     1.047124 -2.516971 -0.550621
H     2.028391 -1.575990 -1.707070
H     0.251091 -1.650504 -1.889215
H    -0.609637  0.000003  1.990817
H    -1.430634 -2.207701  0.672114
H    -3.518640  1.351221 -0.725596
H     1.047122  2.516967 -0.550629
H     2.195589  0.892024  1.994751
H     2.195600 -0.892012  1.994750
H     3.287386  0.000014  0.903252
H     2.028374  1.575984 -1.707088

23
TS-1-1 of (C5H5)GeMe3     el energy= -2389.64632518
Ge   -0.774197 -0.004581  0.076290
C    -0.315587 -0.193025  1.969872
C    -1.792860  1.666085 -0.240198
C     2.045610  1.154303 -0.129436
C     2.626152  0.007043  0.444031
C     2.039228 -1.142493 -0.110743
C     1.067356 -0.731441 -1.053603
C    -1.942112 -1.477523 -0.546504
C     1.076162  0.736304 -1.066599
H    -1.128162  0.244183  2.566837
H    -1.487789 -2.449824 -0.318137
H    -2.916681 -1.406827 -0.042051
H    -2.108327 -1.407493 -1.629936
H     0.614462 -1.356447 -1.821342
H     0.612026  1.355312 -1.832515
H     2.276992  2.187412  0.120437
H     3.381797  0.010537  1.228594
H     2.261883 -2.173166  0.156109
H     0.619514  0.335192  2.189561
H    -0.198146 -1.250782  2.232141
H    -1.990545  1.804980 -1.311391
H    -1.229584  2.530518  0.133074
H    -2.756831  1.607487  0.286410

23
TS-1-2-i of (C5H5)GeMe3     el energy= -2389.53856226
Ge    1.069082  0.017532  0.013878
C     1.291193 -0.051462  1.970797
C     1.952502 -1.522798 -0.842959
C    -1.701056 -1.163539 -0.234008
C    -3.321237  0.462542  0.093230
C    -2.306594  1.371925 -0.042261
C     1.743941  1.721688 -0.698756
C    -0.820571 -0.147823 -0.515580
C    -3.047154 -0.910017  0.055947
H     0.747179  0.780772  2.435984
H     0.886687 -0.994098  2.361932
H     2.353722  0.020418  2.242449
H     1.549447 -2.465357 -0.449980
H     1.798336 -1.495784 -1.928802
H     1.198588  2.565022 -0.253407
H     2.810077  1.839068 -0.462325
H     1.617236  1.755423 -1.788578
H    -1.174494  1.037496 -0.380771
H    -1.291408 -2.178221 -0.202366
H    -3.784575 -1.686312  0.241891
H    -4.338939  0.847260  0.205490
H    -2.359065  2.340023 -0.550813
H     3.030467 -1.489823 -0.633263

23
TS-1-2 of (C5H5)GeMe3    el energy= -2389.61940945
Ge   -1.012422  0.004452  0.008183
C    -1.702780 -1.561918 -0.970971
C    -1.484240 -0.137026  1.916018
C     1.800580  1.165059 -0.085488
C     1.852832 -1.151986 -0.058540
C     3.172204 -0.668788  0.069371
C     0.940978  0.038200 -0.147858
C     3.127654  0.733502  0.057029
C    -1.727874  1.672249 -0.753319
H    -1.269972 -2.490857 -0.575154
H    -1.453114  1.760161 -1.812664
H    -2.823123  1.688358 -0.671470
H    -1.328132  2.542047 -0.215144
H     1.471579  2.198265 -0.177933
H     1.331319 -0.694357 -1.169621
H     1.502169 -2.177237  0.041432
H     4.065318 -1.287201  0.121408
H     3.999191  1.386649  0.089457
H    -1.459455 -1.489931 -2.039589
H    -1.080871  0.721211  2.469292
H    -2.794608 -1.621932 -0.866604
H    -1.063486 -1.055986  2.345287
H    -2.575430 -0.157407  2.041984

17
TMS     el energy= -448.879101709
Si    0.000000  0.000000  0.000000
C     1.089576  1.089576  1.089576
C    -1.089576 -1.089576  1.089576
C     1.089576 -1.089576 -1.089576
C    -1.089576  1.089576 -1.089576
H     1.737701  1.737701  0.480586
H     0.480586  1.737701  1.737701
H     1.737701  0.480586  1.737701
H    -1.737701 -1.737701  0.480586
H    -0.480586 -1.737701  1.737701
H    -1.737701 -0.480586  1.737701
H     1.737701 -1.737701 -0.480586
H     0.480586 -1.737701 -1.737701
H     1.737701 -0.480586 -1.737701
H    -1.737701  0.480586 -1.737701
H    -1.737701  1.737701 -0.480586
H    -0.480586  1.737701 -1.737701

21
TMSBO [4-(trimethylsilyl)-3-butyn-2-one]     el energy= -638.227536468
C    -1.379587  0.119015 -0.002788
C    -0.156047  0.051889 -0.003723
Si    1.690722 -0.011677 -0.000632
C     2.342020  1.735854 -0.217653
H     1.996533  2.387957  0.596964
H     3.442538  1.740418 -0.217769
H     1.997791  2.169082 -1.167437
C     2.225670 -0.733676  1.650372
H     1.822208 -1.746707  1.788615
H     3.323412 -0.791941  1.702982
H     1.876676 -0.109898  2.485397
C     2.226134 -1.114869 -1.425067
H     1.824058 -2.131450 -1.310555
H     1.875563 -0.715360 -2.387249
H     3.323871 -1.183042 -1.463770
C    -2.828530  0.195436 -0.001568
O    -3.406191  1.275611 -0.000842
C    -3.553775 -1.130762 -0.001089
H    -4.636543 -0.960559 -0.001974
H    -3.260285 -1.719503 -0.883617
H    -3.261711 -1.717738  0.883101

44
Product a     el energy= -1240.62067580
Si   -3.179838 -0.303171  0.430765
C    -3.042580  1.177283  1.593732
C    -4.501773  0.057476 -0.865623
C    -3.629825 -1.845810  1.411586
C    -0.789114  0.410701 -1.348619
C    -1.548534 -0.588274 -0.429704
C    -0.751220 -1.672371 -0.361550
C     0.498757 -1.417834 -1.216463
C    -0.164779 -0.592727 -2.354358
H    -2.195135  1.067172  2.285683
H    -2.906603  2.115963  1.036833
H    -3.960017  1.281486  2.192862
H    -4.633251 -0.797824 -1.544239
H    -5.472103  0.267523 -0.390834
H    -4.232527  0.932854 -1.475543
H    -2.879181 -2.057130  2.187222
H    -4.601382 -1.717527  1.911770
H    -3.702291 -2.727293  0.757966
H    -1.388888  1.230654 -1.758910
H     0.565591 -0.125996 -3.031556
H    -0.902225 -2.572827  0.233317
H     1.079913 -2.303673 -1.491890
H    -0.913043 -1.166538 -2.919498
C     0.500025  0.813493 -0.604610
C     1.287954 -0.294296 -0.505804
Si    2.941193 -0.559287  0.372315
C     4.291495  0.512884 -0.379856
H     4.066779  1.577474 -0.241062
H     5.256237  0.291484  0.102161
H     4.398562  0.310104 -1.455574
C     2.745641 -0.284598  2.223993
H     1.962047 -0.938677  2.633979
H     3.688102 -0.520841  2.741619
H     2.480635  0.758832  2.434444
C     3.403885 -2.371994  0.094885
H     2.641146 -3.055795  0.497099
H     3.538798 -2.604227 -0.972250
H     4.352648 -2.599987  0.604111
C     0.809869  2.147155 -0.066219
O     1.831665  2.356812  0.590984
C    -0.162758  3.271182 -0.358356
H     0.209246  4.201061  0.084926
H    -0.290689  3.402052 -1.444195
H    -1.156905  3.037969  0.052356

44
Product b     el energy= -1240.62159263
Si   -2.949172  0.109680  0.339025
C    -2.409447  1.347346  1.656668
C    -3.830150  1.027193 -1.052536
C    -4.092164 -1.172034  1.111971
C    -0.397795 -0.144465 -1.327554
C    -1.453991 -0.761800 -0.363481
C    -1.012025 -2.009026 -0.109961
C     0.307903 -2.219150 -0.864061
C    -0.030206 -1.412607 -2.146462
H    -1.871575  0.841086  2.471424
H    -1.744268  2.118576  1.243094
H    -3.283675  1.857067  2.089694
H    -4.716818  1.557163 -0.673452
H    -3.169328  1.774872 -1.516387
H    -4.160520  0.334119 -1.840033
H    -3.591856 -1.709202  1.931268
H    -4.989408 -0.690754  1.529136
H    -4.419840 -1.913423  0.368969
H    -0.729997  0.739149 -1.882214
H     0.838756 -1.265665 -2.804565
H    -1.459632 -2.749335  0.553060
H     0.639671 -3.256033 -0.982726
H    -0.882220 -1.822939 -2.706863
C     1.327938 -1.238023 -0.244908
C     0.907392  0.028172 -0.523840
Si    1.649085  1.702867 -0.053794
C     1.643938  1.938586  1.813006
H     2.289006  1.194544  2.296783
H     2.018070  2.943086  2.064059
H     0.627054  1.844831  2.220034
C     3.368183  1.898501 -0.792718
H     3.340438  1.783696 -1.886281
H     3.760304  2.902686 -0.569214
H     4.055233  1.151995 -0.375884
C     0.536055  3.019421 -0.833735
H     0.527820  2.944262 -1.931666
H    -0.504654  2.951587 -0.484067
H     0.905619  4.023521 -0.575673
C     2.489554 -1.613868  0.574753
O     3.261502 -0.768332  1.031613
C     2.706209 -3.088379  0.849796
H     1.811041 -3.534845  1.310417
H     2.883454 -3.633957 -0.090398
H     3.568161 -3.214304  1.513719

44
Product c     el energy= -1240.60868315
Si   -3.184856 -0.334311 -0.338267
C    -3.996849 -0.391036  1.359459
C    -4.006352  1.016042 -1.370632
C    -3.406422 -2.006141 -1.185719
C    -0.758261  1.325009  0.327191
C    -0.924716  0.932183  1.802082
C    -0.666496 -0.378280  1.887179
C    -0.339078 -0.868586  0.468572
C    -1.316548  0.034377 -0.353509
H    -3.549090 -1.166860  1.996101
H    -3.896291  0.567229  1.887979
H    -5.070096 -0.612737  1.250232
H    -3.569072  1.072344 -2.378648
H    -5.084117  0.824957 -1.482877
H    -3.892032  2.003586 -0.898672
H    -2.936308 -2.813160 -0.603813
H    -4.472775 -2.254069 -1.295465
H    -2.956260 -2.009799 -2.189608
H    -1.195077  2.284842  0.030901
H    -1.137159  1.630433  2.609608
H    -0.611174 -0.999312  2.779184
H    -0.390375 -1.951593  0.315546
H    -1.022274  0.024092 -1.419568
C     0.742745  1.125193 -0.006728
C     1.010596 -0.206531  0.080502
Si    2.634457 -1.154344 -0.111750
C     3.274349 -1.025529 -1.875700
H     3.511583  0.017111 -2.121233
H     4.185541 -1.632259 -1.992157
H     2.527842 -1.397434 -2.592818
C     3.895965 -0.565926  1.154718
H     3.503887 -0.674815  2.176522
H     4.813068 -1.170199  1.078189
H     4.155604  0.486446  0.986047
C     2.237315 -2.967572  0.249333
H     1.824334 -3.102923  1.260412
H     1.515014 -3.381344 -0.470418
H     3.152989 -3.574548  0.182694
C     1.708651  2.197252 -0.286566
O     2.877599  1.954918 -0.594942
C     1.216474  3.626861 -0.180484
H     0.431359  3.819251 -0.928813
H     0.765075  3.813286  0.806538
H     2.052370  4.315403 -0.344269

44
Product d     el energy= -1240.61100268
Si   -2.369408 -0.724235 -0.455467
C    -1.846445  0.071922 -2.081830
C    -1.921396 -2.556454 -0.471720
C    -4.239573 -0.532818 -0.279629
C    -0.239116 -0.491549  1.634098
C    -0.007630  0.464771  2.816663
C    -0.475892  1.664373  2.451057
C    -1.007668  1.515669  1.015056
C    -1.599487  0.072160  1.105499
H    -2.033819  1.156354 -2.075496
H    -0.782545 -0.085074 -2.301574
H    -2.434381 -0.357716 -2.907737
H    -2.221283 -3.052178  0.463769
H    -2.422223 -3.076188 -1.302080
H    -0.837200 -2.696900 -0.594491
H    -4.525663  0.528655 -0.222501
H    -4.766869 -0.973216 -1.139048
H    -4.608679 -1.027280  0.631327
H    -0.189097 -1.558971  1.871085
H     0.512531  0.192464  3.733185
H    -0.433735  2.602243  3.002141
H    -1.667231  2.315896  0.661662
H    -2.354220  0.021828  1.910139
C     0.220766  1.202459  0.127942
C     0.696779 -0.019085  0.493485
Si    2.200049 -0.991010 -0.112958
C     2.002564 -1.482434 -1.919133
H     1.957481 -0.591438 -2.557847
H     2.860500 -2.096608 -2.233668
H     1.090871 -2.077639 -2.075174
C     3.781894 -0.017863  0.189317
H     3.883626  0.240235  1.253539
H     4.654965 -0.624257 -0.096986
H     3.790163  0.906965 -0.400654
C     2.266347 -2.568582  0.926917
H     2.354982 -2.346213  2.001020
H     1.373175 -3.195396  0.784046
H     3.141120 -3.172084  0.640766
C     0.805830  2.101789 -0.876849
O     1.742773  1.747282 -1.595357
C     0.215548  3.491194 -1.002655
H    -0.830204  3.432281 -1.343872
H     0.201883  4.001894 -0.027276
H     0.799575  4.074200 -1.722781

44
Product e      el energy= -1240.60580560
Si    2.898146 -0.002805  0.249681
C     2.947468  0.646591  2.012237
C     4.085794 -1.455162  0.054353
C     3.382391  1.353597 -0.969130
C     0.598484 -1.755244  0.844157
C     1.152157 -0.659609 -0.133447
C     0.971450 -1.437332 -1.453384
C    -0.128572 -2.195895 -1.337671
C    -0.715326 -1.935484  0.051362
H     2.202261  1.443638  2.146852
H     2.729761 -0.153573  2.735302
H     3.941007  1.053697  2.252838
H     4.055499 -1.868547 -0.964517
H     5.119852 -1.139068  0.258751
H     3.841483 -2.268882  0.752941
H     2.797764  2.270621 -0.811009
H     4.444337  1.612291 -0.839409
H     3.247645  1.031293 -2.012704
H     1.224896 -2.659363  0.854157
H     0.442276 -1.374174  1.862815
H     1.605782 -1.316522 -2.330846
H    -0.589027 -2.827359 -2.096011
H    -1.435667 -2.676763  0.417798
C    -0.096190  0.294398 -0.054896
C    -1.211396 -0.452881  0.065267
Si   -3.020110 -0.009184  0.219247
C    -3.288512  1.851254  0.324883
H    -2.672226  2.301020  1.116251
H    -3.055337  2.364560 -0.618450
H    -4.343939  2.058219  0.559147
C    -3.677307 -0.819454  1.790780
H    -4.755544 -0.630407  1.904163
H    -3.528496 -1.909151  1.777036
H    -3.167360 -0.420023  2.679527
C    -3.928253 -0.720381 -1.274812
H    -3.777381 -1.807655 -1.349888
H    -5.010826 -0.536421 -1.201843
H    -3.568813 -0.267141 -2.210332
C     0.038164  1.769332 -0.206950
O     0.340514  2.497055  0.730484
C    -0.155332  2.298058 -1.610970
H    -1.168485  2.056298 -1.964415
H     0.015402  3.380658 -1.642813
H     0.538404  1.783429 -2.294888

44
Product f     el energy= -1240.60804657
Si    2.938634  0.021033  0.183975
C     2.935352  1.466861  1.396294
C     3.929698 -1.395670  0.948479
C     3.752037  0.498418 -1.442680
C     0.646385 -1.633681  1.032466
C     1.163696 -0.640275 -0.061822
C     0.928672 -1.541589 -1.295543
C    -0.166903 -2.277084 -1.068304
C    -0.699774 -1.877489  0.315089
H     2.558056  2.384647  0.925160
H     2.314413  1.247767  2.278423
H     3.957096  1.666448  1.752858
H     3.885347 -2.298372  0.320478
H     4.988128 -1.111005  1.048547
H     3.559795 -1.663289  1.949339
H     3.164811  1.270049 -1.956567
H     4.765510  0.887737 -1.261038
H     3.848601 -0.371502 -2.109544
H     1.261461 -2.540995  1.101114
H     0.535067 -1.164208  2.021463
H     1.529888 -1.498048 -2.201749
H    -0.665077 -2.974045 -1.740209
H    -1.409689 -2.576182  0.771796
C    -0.062135  0.324887 -0.014101
C    -1.190110 -0.404892  0.202961
Si   -3.038080 -0.037473  0.098353
C    -3.436369  1.167329 -1.295210
H    -3.030801  0.791632 -2.246076
H    -4.527891  1.257513 -1.406245
H    -3.031683  2.174204 -1.132903
C    -3.898615 -1.668053 -0.301322
H    -3.802959 -2.398790  0.514470
H    -4.972348 -1.492314 -0.466689
H    -3.490698 -2.124167 -1.215410
C    -3.690840  0.582545  1.757262
H    -3.465496 -0.141776  2.553916
H    -3.257327  1.548158  2.052826
H    -4.783932  0.704046  1.711496
C     0.066819  1.746241 -0.379754
O     0.909569  2.094470 -1.206636
C    -0.772775  2.777826  0.340706
H    -0.172476  3.137924  1.192923
H    -0.969870  3.633583 -0.316860
H    -1.703070  2.373136  0.751862

44
TS-3a     el energy= -1240.56001231
Si    2.937194 -0.647821 -0.382244
C     2.269124 -0.809671 -2.132719
C     3.885149  0.964242 -0.189155
C     4.030116 -2.124449  0.047693
C     1.090065  0.423062  1.637428
C     1.465121 -0.627098  0.794292
C     0.413492 -1.579516  0.825745
C    -0.654960 -1.094511  1.602621
C    -0.083174 -0.000191  2.473353
H     1.675065 -1.728281 -2.251725
H     1.624568  0.053798 -2.354803
H     3.085398 -0.836904 -2.870226
H     4.224602  1.118226  0.846026
H     4.774707  0.970075 -0.836650
H     3.249564  1.812719 -0.483584
H     3.466948 -3.067198 -0.020564
H     4.884657 -2.193399 -0.642351
H     4.425114 -2.042223  1.070880
H     1.702828  1.296988  1.858235
H    -0.779243  0.792811  2.765764
H     0.368228 -2.478814  0.210678
H    -1.499798 -1.708070  1.918326
H     0.304829 -0.473693  3.398840
C    -0.665391  1.173847  0.083943
C    -1.481722  0.222818  0.224478
Si   -3.066297 -0.501465 -0.405863
C    -3.732752  0.637139 -1.744516
H    -2.997899  0.753463 -2.553810
H    -4.662341  0.236578 -2.176408
H    -3.947156  1.635471 -1.336911
C    -2.691506 -2.205707 -1.111884
H    -2.326736 -2.895818 -0.337539
H    -3.597338 -2.646351 -1.554943
H    -1.924999 -2.140283 -1.897626
C    -4.299371 -0.640081  1.011027
H    -3.931273 -1.296474  1.812790
H    -4.504517  0.347218  1.449629
H    -5.252987 -1.055141  0.651070
C     0.077603  2.326822 -0.311570
O     0.766361  2.339699 -1.339581
C    -0.035088  3.551204  0.579802
H     0.936152  4.061743  0.622990
H    -0.759841  4.245795  0.127386
H    -0.382211  3.302716  1.591460

44
3+tmsbo (3a)    el energy= -1240.57839635
Si    2.700210 -0.735673 -0.631148
C     1.595164 -0.816523 -2.154561
C     3.830192  0.764627 -0.713255
C     3.719806 -2.320012 -0.503470
C     1.494971  0.435439  1.751559
C     1.606886 -0.616160  0.892425
C     0.665543 -1.653985  1.352023
C    -0.001157 -1.235299  2.454026
C     0.467008  0.144307  2.805792
H     0.884456 -1.653749 -2.087502
H     1.022513  0.116790 -2.253678
H     2.194753 -0.953310 -3.067329
H     4.448949  0.851279  0.192187
H     4.507755  0.688159 -1.576983
H     3.243298  1.687190 -0.829650
H     3.072732 -3.206795 -0.427924
H     4.358389 -2.447287 -1.390745
H     4.369899 -2.302283  0.383554
H     2.057888  1.367179  1.699913
H    -0.364409  0.874121  2.780197
H     0.542968 -2.624471  0.868902
H    -0.744918 -1.792893  3.021210
H     0.882856  0.199897  3.828573
C    -0.963296  1.636086 -0.356249
C    -1.830874  0.770971 -0.343584
Si   -3.113855 -0.555071 -0.418333
C    -4.487195  0.076023 -1.537679
H    -4.105523  0.290760 -2.545764
H    -5.283097 -0.678972 -1.626001
H    -4.933055  0.997562 -1.137495
C    -2.314626 -2.095160 -1.134713
H    -1.493666 -2.435095 -0.488884
H    -3.050081 -2.909231 -1.220394
H    -1.903181 -1.893998 -2.133907
C    -3.753448 -0.863300  1.320595
H    -2.932896 -1.178124  1.980220
H    -4.205281  0.045554  1.742907
H    -4.517315 -1.655410  1.316684
C     0.061609  2.655911 -0.388512
O     0.919638  2.665346 -1.266403
C    -0.007516  3.700057  0.701492
H     0.840142  4.388900  0.609380
H    -0.954324  4.256210  0.621148
H    -0.003334  3.217786  1.690007

44
TS-3a2     el energy= -1240.55798469
Si    3.036959 -0.586419 -0.373850
C     2.547681 -0.854958 -2.175837
C     3.937388  1.053187 -0.166527
C     4.145816 -2.007196  0.179209
C     1.081938  0.420412  1.579156
C     1.492253 -0.584554  0.696046
C     0.474167 -1.574031  0.690878
C    -0.597146 -1.168154  1.507515
C    -0.053358 -0.091886  2.417732
H     2.008257 -1.806154 -2.298064
H     1.891474 -0.051831 -2.540983
H     3.436022 -0.887771 -2.824419
H     4.247379  1.206231  0.877764
H     4.843407  1.078552 -0.790197
H     3.304812  1.903600 -0.458577
H     3.623206 -2.971521  0.094253
H     5.056118 -2.061067 -0.436837
H     4.451050 -1.882766  1.228368
H     1.650103  1.315556  1.830175
H    -0.768936  0.658790  2.766435
H     0.455124 -2.448117  0.038938
H    -1.410688 -1.830458  1.806295
H     0.384030 -0.593803  3.306116
C    -0.778170  1.212635  0.204016
C    -1.514470  0.189406  0.226270
Si   -3.074442 -0.575188 -0.413301
C    -3.817419  0.598263 -1.681301
H    -3.123388  0.756994 -2.519225
H    -4.758146  0.196475 -2.087149
H    -4.029907  1.576479 -1.226747
C    -2.647275 -2.224787 -1.214728
H    -2.239091 -2.937596 -0.483803
H    -3.544229 -2.679281 -1.661796
H    -1.901074 -2.091130 -2.011453
C    -4.270715 -0.835839  1.016472
H    -3.859569 -1.516044  1.776296
H    -4.502898  0.119633  1.508430
H    -5.214647 -1.270422  0.653993
C    -0.237439  2.527452  0.032550
O    -0.384724  3.414530  0.877964
C     0.503718  2.775224 -1.269963
H     0.952796  1.855818 -1.667330
H    -0.218047  3.146481 -2.014672
H     1.267570  3.548572 -1.118345

44
3+tmsbo (3a2)   el energy= -1240.57809210
Si    2.736360 -0.873226 -0.531126
C     1.617363 -1.273696 -1.998599
C     3.901326  0.541484 -0.969784
C     3.736285 -2.408687 -0.085023
C     1.601524  0.860205  1.500519
C     1.671709 -0.374930  0.926480
C     0.716358 -1.241973  1.641238
C     0.083261 -0.541838  2.613256
C     0.589451  0.867032  2.605099
H     0.982080 -2.144536 -1.779462
H     0.949709 -0.431563 -2.233141
H     2.209020 -1.506341 -2.896882
H     4.566296  0.779375 -0.126598
H     4.532016  0.270437 -1.829677
H     3.354377  1.458299 -1.233778
H     3.076954 -3.241422  0.201975
H     4.348425 -2.744009 -0.935837
H     4.409519 -2.207863  0.761077
H     2.173955  1.741473  1.213249
H    -0.210813  1.604687  2.408291
H     0.559185 -2.298012  1.416344
H    -0.662536 -0.919896  3.310754
H     1.029606  1.162546  3.575346
C    -1.185600  1.664839 -0.376382
C    -1.924571  0.687888 -0.349485
Si   -3.058099 -0.769603 -0.326031
C    -4.485637 -0.370833 -1.484092
H    -4.126768 -0.195195 -2.508082
H    -5.200078 -1.207589 -1.510353
H    -5.024133  0.527939 -1.151864
C    -2.100321 -2.266683 -0.933584
H    -1.242893 -2.465932 -0.276322
H    -2.746129 -3.157689 -0.940497
H    -1.721148 -2.107703 -1.952788
C    -3.668011 -1.024361  1.430820
H    -2.822314 -1.217162  2.105173
H    -4.200750 -0.134973  1.796042
H    -4.355323 -1.882258  1.481688
C    -0.310482  2.816778 -0.405472
O    -0.273104  3.611866  0.528694
C     0.529019  2.969911 -1.651984
H     1.108235  2.051931 -1.829964
H    -0.126062  3.108054 -2.526041
H     1.198700  3.831252 -1.546044

44
TS-3b     el energy= -1240.55718298
Si    2.856081  0.146877 -0.304456
C     2.337549  0.424176 -2.096029
C     3.351134  1.772516  0.508839
C     4.316355 -1.044693 -0.263010
C     0.466776 -0.004679  1.454810
C     1.439133 -0.636667  0.644369
C     1.075701 -2.007953  0.558629
C    -0.052251 -2.257312  1.328544
C    -0.253139 -1.080834  2.236720
H     2.068956 -0.530883 -2.571475
H     1.462797  1.085425 -2.157894
H     3.153370  0.876854 -2.679648
H     4.190648  2.234830 -0.031690
H     2.526674  2.499533  0.520357
H     3.669782  1.607770  1.548687
H     4.059514 -2.009793 -0.724255
H     5.173138 -0.629769 -0.815046
H     4.639836 -1.241131  0.769442
H     0.580691  1.009939  1.839584
H    -1.286139 -0.867840  2.527266
H     1.562026 -2.742062 -0.085036
H    -0.531546 -3.224448  1.472782
H     0.332784 -1.268111  3.161189
C    -1.552919 -1.026161 -0.111239
C    -1.166816  0.156160  0.086781
Si   -1.711693  1.918838 -0.076582
C    -3.236025  1.936923 -1.178143
H    -4.027218  1.301642 -0.755311
H    -3.632511  2.957994 -1.285408
H    -2.996339  1.556870 -2.181770
C    -2.141817  2.549235  1.645349
H    -1.264853  2.561452  2.308452
H    -2.534663  3.575848  1.590380
H    -2.910386  1.915506  2.110738
C    -0.367249  2.998019 -0.828628
H     0.561754  2.966164 -0.243302
H    -0.132445  2.689072 -1.857060
H    -0.705922  4.044798 -0.862267
C    -2.270099 -2.193201 -0.542776
O    -3.192284 -2.679068  0.115840
C    -1.825603 -2.775653 -1.871931
H    -2.196229 -2.135035 -2.687488
H    -0.729085 -2.798000 -1.947832
H    -2.242172 -3.783349 -1.989300

44
3+tmsbo (3b)     el energy= -1240.57730697
Si    2.796543  0.880328 -0.383600
C     2.127922  0.629689 -2.131209
C     2.704849  2.699594  0.097214
C     4.587753  0.294861 -0.313729
C     0.907796  0.305301  1.756636
C     1.767079 -0.145385  0.798808
C     1.718105 -1.619582  0.827985
C     0.848582 -2.043827  1.775968
C     0.251677 -0.849932  2.453421
H     2.215282 -0.423901 -2.437153
H     1.065678  0.908155 -2.188627
H     2.683259  1.236294 -2.862376
H     3.327452  3.306575 -0.577145
H     1.678741  3.090690  0.040354
H     3.070816  2.854574  1.122810
H     4.667099 -0.774187 -0.561137
H     5.213595  0.851353 -1.027621
H     5.009458  0.437466  0.691926
H     0.713089  1.348501  2.005575
H    -0.847627 -0.829614  2.338774
H     2.306606 -2.266323  0.175533
H     0.590800 -3.073703  2.014666
H     0.440000 -0.846006  3.542864
C    -1.703995 -1.500246 -0.497577
C    -2.075539 -0.344614 -0.330939
Si   -2.672557  1.384227 -0.090439
C    -4.338771  1.522851 -0.949938
H    -5.064197  0.818888 -0.518385
H    -4.741361  2.541225 -0.840099
H    -4.248710  1.304551 -2.023416
C    -2.845662  1.705645  1.753201
H    -1.875342  1.625758  2.262643
H    -3.240628  2.717784  1.928749
H    -3.535211  0.985010  2.215361
C    -1.415141  2.548511 -0.858699
H    -0.428852  2.400208 -0.398093
H    -1.316824  2.368964 -1.938818
H    -1.711610  3.597801 -0.711016
C    -1.257507 -2.863354 -0.706539
O    -1.641035 -3.777962  0.013891
C    -0.322991 -3.065051 -1.876629
H    -0.864562 -2.865282 -2.814694
H     0.507742 -2.346839 -1.825125
H     0.052851 -4.094794 -1.877988

44
TS-3b2     el energy= -1240.55646032
Si    2.805737  0.141123 -0.295030
C     2.191830  0.431857 -2.053250
C     3.356186  1.754976  0.505042
C     4.252423 -1.066497 -0.332430
C     0.411692 -0.020993  1.476191
C     1.419175 -0.644736  0.698851
C     1.073012 -2.020487  0.606786
C    -0.061160 -2.286321  1.356013
C    -0.319616 -1.104477  2.239759
H     1.858368 -0.514574 -2.503678
H     1.334111  1.118346 -2.069929
H     2.985608  0.855708 -2.686833
H     3.685496  1.588404  1.541277
H     4.201288  2.188820 -0.050491
H     2.551214  2.502635  0.518018
H     3.965975 -2.021587 -0.796646
H     5.087637 -0.651035 -0.916188
H     4.620269 -1.280310  0.681617
H     0.511975  0.989701  1.875322
H    -1.367922 -0.899037  2.480412
H     1.573952 -2.746557 -0.033271
H    -0.522297 -3.264349  1.487003
H     0.222810 -1.266866  3.194554
C    -1.473684 -0.983108 -0.263907
C    -1.109227  0.177176  0.065969
Si   -1.674185  1.939609 -0.062592
C    -2.796157  2.072759 -1.564265
H    -3.650295  1.386724 -1.473669
H    -3.185650  3.095953 -1.675916
H    -2.250175  1.809732 -2.481532
C    -2.620737  2.327267  1.520313
H    -1.981315  2.207972  2.407486
H    -2.990750  3.363717  1.509601
H    -3.484994  1.657058  1.633200
C    -0.237477  3.144007 -0.220566
H     0.399801  3.139714  0.674810
H     0.394448  2.924405 -1.091912
H    -0.630775  4.165146 -0.340392
C    -1.998624 -2.174784 -0.854157
O    -1.572669 -2.610279 -1.928328
C    -3.136239 -2.858144 -0.112905
H    -4.083451 -2.588405 -0.605231
H    -3.019187 -3.947330 -0.189319
H    -3.194892 -2.552975  0.940356

44
3+tmsbo (3b2)    el energy= -1240.57783078
Si    2.743848 -0.098367 -0.227128
C     1.965093  0.099311 -1.928378
C     3.453231  1.545853  0.364970
C     4.114999 -1.391338 -0.304445
C     0.828431  0.042684  1.969367
C     1.446204 -0.686325  0.997799
C     0.890963 -2.051912  1.058292
C    -0.037087 -2.140206  2.040745
C    -0.167281 -0.804484  2.706686
H     1.447093 -0.820688 -2.237283
H     1.218886  0.906378 -1.923282
H     2.729971  0.341272 -2.682159
H     3.902966  1.449471  1.364025
H     4.235042  1.897249 -0.325195
H     2.682346  2.329099  0.413042
H     3.724668 -2.359996 -0.650275
H     4.905546 -1.082030 -1.004714
H     4.575048 -1.545060  0.682645
H     1.013505  1.090767  2.205180
H    -1.193688 -0.401889  2.614996
H     1.191064 -2.862340  0.393901
H    -0.604012 -3.024812  2.327409
H     0.039182 -0.849384  3.791838
C    -1.622899 -0.774449 -0.967788
C    -1.780915  0.403864 -0.671990
Si   -2.035641  2.178512 -0.235129
C    -3.383836  2.837452 -1.368041
H    -4.323859  2.285339 -1.227673
H    -3.575318  3.900228 -1.155911
H    -3.089257  2.746751 -2.423090
C    -2.570564  2.276801  1.564564
H    -1.773806  1.919088  2.231528
H    -2.799503  3.318290  1.836861
H    -3.469832  1.671165  1.745856
C    -0.422824  3.103144 -0.496009
H     0.373893  2.668140  0.122987
H    -0.101380  3.056604 -1.546026
H    -0.536311  4.162008 -0.218633
C    -1.429766 -2.164796 -1.323073
O    -0.513967 -2.513265 -2.061715
C    -2.429467 -3.134458 -0.739032
H    -3.441563 -2.883790 -1.092452
H    -2.170344 -4.157525 -1.035083
H    -2.437329 -3.042398  0.356956

44
TS-1c     el energy= -1240.55986097
Si   -3.006707 -0.550293 -0.301542
C    -3.736465 -0.850755  1.403084
C    -4.062785  0.677482 -1.260264
C    -2.879956 -2.171105 -1.255626
C    -1.185635  1.433795  0.579561
C    -0.847522  1.109142  1.897242
C    -0.373318 -0.206469  1.930218
C    -0.300801 -0.692601  0.588276
C    -1.219673  0.188976 -0.221613
H    -3.143999 -1.577991  1.975294
H    -3.781906  0.078667  1.987382
H    -4.760005 -1.244457  1.305877
H    -3.617514  0.908957 -2.239078
H    -5.070223  0.271355 -1.436142
H    -4.173154  1.622371 -0.708458
H    -2.294188 -2.919934 -0.702444
H    -3.879481 -2.595563 -1.433800
H    -2.400740 -2.020804 -2.234383
H    -1.570719  2.391749  0.234322
H    -0.873799  1.795663  2.742169
H     0.036633 -0.716255  2.800390
H    -0.208600 -1.759479  0.374101
H    -0.933656  0.317699 -1.274296
C     1.271485  1.285415 -0.205541
C     1.371238  0.040625  0.007972
Si    2.657159 -1.294382 -0.130527
C     4.304557 -0.493636 -0.546674
H     4.610187  0.203112  0.246979
H     5.094758 -1.250641 -0.662649
H     4.230958  0.074287 -1.485072
C     2.757409 -2.206932  1.515175
H     1.805861 -2.696961  1.768450
H     3.533369 -2.986335  1.476830
H     3.011321 -1.516369  2.332528
C     2.139344 -2.486740 -1.494286
H     1.163493 -2.949741 -1.286157
H     2.064872 -1.962647 -2.458034
H     2.876614 -3.296629 -1.602766
C     1.226136  2.662040 -0.552054
O     0.867913  3.045925 -1.676222
C     1.674682  3.643344  0.519660
H     1.058617  4.550398  0.460589
H     1.621306  3.210441  1.527621
H     2.718179  3.931682  0.318705

44
1+tmsbo (1c)    el energy= -1240.58467996
Si    3.004033  0.152738  0.075252
C     4.278312 -1.200293  0.355412
C     3.412717  1.157497 -1.461950
C     2.912238  1.297068  1.566766
C     1.361147 -1.646919 -1.260836
C     1.214652 -2.889535 -0.706842
C     0.932070 -2.744116  0.706446
C     0.906166 -1.412252  1.019759
C     1.245331 -0.630386 -0.190391
H     3.966032 -1.875032  1.164814
H     4.427767 -1.804028 -0.550022
H     5.245290 -0.755013  0.634714
H     2.648663  1.931871 -1.622290
H     4.386443  1.657976 -1.348345
H     3.463315  0.523387 -2.358829
H     2.701396  0.741247  2.491614
H     3.867623  1.826907  1.701741
H     2.125433  2.050910  1.420603
H     1.574384 -1.420612 -2.303836
H     1.303082 -3.839793 -1.232288
H     0.778845 -3.569459  1.401216
H     0.722019 -0.975968  1.999712
H     0.627301  0.256944 -0.401399
C    -1.614843  1.854257 -0.060702
C    -2.271752  0.820138 -0.023034
Si   -3.184658 -0.793118  0.002869
C    -5.006612 -0.419577 -0.274944
H    -5.166078  0.077688 -1.242351
H    -5.591636 -1.351780 -0.271740
H    -5.403228  0.234206  0.514852
C    -2.482937 -1.857888 -1.370071
H    -1.406988 -2.030577 -1.220784
H    -2.989766 -2.834966 -1.387798
H    -2.624124 -1.382889 -2.351426
C    -2.900452 -1.564787  1.690515
H    -1.832257 -1.781803  1.829944
H    -3.235469 -0.900383  2.499332
H    -3.458128 -2.510459  1.769213
C    -0.794146  3.043129 -0.116140
O     0.410578  2.962381 -0.346715
C    -1.496840  4.356552  0.123697
H    -0.779530  5.182029  0.051542
H    -2.305441  4.488417 -0.611319
H    -1.971123  4.350130  1.117054

44
TS-1c2     el energy= -1240.55866885
Si   -3.032750 -0.505381 -0.308685
C    -3.785446 -0.765900  1.391297
C    -4.047636  0.742577 -1.289024
C    -2.952237 -2.137616 -1.248892
C    -1.162182  1.430858  0.577432
C    -0.845752  1.092824  1.897084
C    -0.407572 -0.235380  1.930036
C    -0.339532 -0.719263  0.591017
C    -1.226390  0.184406 -0.225597
H    -3.216279 -1.500928  1.976840
H    -3.811466  0.171054  1.964443
H    -4.817751 -1.134606  1.288965
H    -3.600318  0.938138 -2.274977
H    -5.069713  0.369858 -1.454044
H    -4.122928  1.701046 -0.754918
H    -2.396380 -2.899899 -0.683490
H    -3.963679 -2.530625 -1.431916
H    -2.460155 -2.013853 -2.225097
H    -1.542362  2.396173  0.246608
H    -0.849073  1.781339  2.739907
H    -0.016748 -0.755927  2.802467
H    -0.249164 -1.783260  0.364894
H    -0.928809  0.293401 -1.277210
C     1.298395  1.291248 -0.064147
C     1.375925  0.031102  0.027474
Si    2.627543 -1.326819 -0.163879
C     4.285025 -0.552094 -0.588242
H     4.592142  0.155011  0.195393
H     5.067160 -1.319657 -0.688730
H     4.224386  0.001696 -1.536100
C     2.729710 -2.271577  1.462283
H     1.770477 -2.743076  1.721333
H     3.487086 -3.067478  1.399286
H     3.010708 -1.598961  2.285500
C     2.068065 -2.482652 -1.544320
H     1.086507 -2.931837 -1.332828
H     1.992609 -1.941651 -2.498817
H     2.788600 -3.303921 -1.677057
C     1.444751  2.700979 -0.191230
O     1.946745  3.395002  0.702006
C     0.977827  3.316265 -1.502740
H     1.862212  3.546030 -2.116677
H     0.322410  2.644773 -2.073884
H     0.461755  4.263287 -1.294639

44
1+tmsbo (1c2)     el energy= -1240.58025182
Si   -3.115769 -0.639806 -0.349649
C    -4.214253 -0.269880  1.126439
C    -3.786108  0.193177 -1.901614
C    -2.993340 -2.498248 -0.641604
C    -1.390477  1.477992  0.252181
C    -1.047983  1.679974  1.559176
C    -0.691733  0.409706  2.154993
C    -0.809743 -0.573270  1.214301
C    -1.326299  0.024561 -0.043668
H    -3.832124 -0.753234  2.036029
H    -4.269478  0.810949  1.316246
H    -5.234678 -0.639083  0.943935
H    -3.123816  0.026696 -2.764323
H    -4.777367 -0.209360 -2.159655
H    -3.892333  1.278180 -1.758268
H    -2.634925 -3.021278  0.256830
H    -3.977684 -2.916053 -0.901767
H    -2.304004 -2.729627 -1.467589
H    -1.708566  2.237682 -0.459362
H    -1.031357  2.638496  2.075348
H    -0.378875  0.272880  3.189291
H    -0.617913 -1.635007  1.356944
H    -0.776551 -0.247271 -0.959969
C     2.002334  1.485573 -0.245181
C     2.287984  0.294712 -0.200318
Si    2.786363 -1.477095 -0.091883
C     4.515148 -1.608944 -0.822202
H     5.224712 -0.978438 -0.268066
H     4.871726 -2.649126 -0.775261
H     4.525841 -1.290645 -1.874279
C     2.785243 -1.989063  1.714684
H     1.794807 -1.833083  2.163441
H     3.053128 -3.051395  1.818305
H     3.512000 -1.393884  2.285657
C     1.579257 -2.512329 -1.098180
H     0.561177 -2.451949 -0.690135
H     1.550569 -2.174335 -2.144112
H     1.886949 -3.569026 -1.091198
C     1.674073  2.894836 -0.307792
O     1.863959  3.638770  0.647528
C     1.126547  3.379625 -1.632327
H     1.927724  3.346602 -2.387702
H     0.322752  2.718140 -1.984675
H     0.764393  4.409105 -1.527774

44
TS-1d     el energy= -1240.55289897
Si   -2.230756 -1.038306 -0.321667
C    -1.432843 -0.852867 -2.007497
C    -2.300253 -2.870428  0.133191
C    -3.972010 -0.319437 -0.391472
C    -0.018479 -0.538028  1.689781
C     0.353400  0.474652  2.604757
C    -0.458880  1.597134  2.385030
C    -1.389408  1.295247  1.389108
C    -1.402189 -0.191419  1.183654
H    -1.351421  0.206102 -2.292184
H    -0.431017 -1.299309 -2.044449
H    -2.067099 -1.369715 -2.745716
H    -2.800643 -3.036658  1.098892
H    -2.851269 -3.437649 -0.631871
H    -1.290149 -3.303216  0.196476
H    -3.940402  0.738698 -0.691380
H    -4.581818 -0.854346 -1.134809
H    -4.487985 -0.386918  0.577811
H     0.320278 -1.571149  1.778140
H     1.226849  0.441138  3.254419
H    -0.324095  2.575499  2.844756
H    -2.173211  1.962646  1.033437
H    -2.077006 -0.564374  1.993141
C     0.356901  1.235843 -0.333221
C     0.981096  0.205517  0.041987
Si    2.474104 -0.844214 -0.274100
C     3.393428 -0.116794 -1.743882
H     3.713071  0.913773 -1.532287
H     4.288038 -0.710465 -1.985115
H     2.746128 -0.094116 -2.632310
C     3.552759 -0.812193  1.269399
H     3.041196 -1.267578  2.129672
H     4.483971 -1.373073  1.098130
H     3.821566  0.218874  1.540698
C     1.959239 -2.618332 -0.642757
H     1.386748 -3.060527  0.185345
H     1.341728 -2.678612 -1.549968
H     2.851602 -3.242925 -0.801177
C    -0.086605  2.438852 -0.966433
O    -0.982218  2.473812 -1.818269
C     0.645349  3.696742 -0.527978
H     0.037048  4.576233 -0.772482
H     0.881763  3.673766  0.544721
H     1.597967  3.761738 -1.077004

44
1+tmsbo (1d)    el energy= -1240.58191763
Si   -2.868286 -0.426869 -0.650157
C    -1.292888 -0.660733 -1.638139
C    -4.162290 -1.698609 -1.167063
C    -3.560364  1.306930 -0.878878
C    -1.816147 -1.984721  1.418908
C    -0.546110 -1.716717  1.846220
C    -0.403026 -0.286981  2.037699
C    -1.583405  0.324600  1.724576
C    -2.541160 -0.702172  1.246336
H    -0.473635 -0.052332 -1.232578
H    -0.976433 -1.712647 -1.641904
H    -1.458359 -0.345567 -2.679507
H    -5.094434 -1.581571 -0.594400
H    -4.409114 -1.580971 -2.233265
H    -3.798666 -2.726002 -1.019735
H    -2.780593  2.067114 -0.728528
H    -3.947493  1.427759 -1.902240
H    -4.388564  1.507750 -0.182776
H    -2.234706 -2.963954  1.194323
H     0.239316 -2.452708  2.017500
H     0.511489  0.208920  2.360420
H    -1.801128  1.390124  1.764195
H    -3.554111 -0.656671  1.679694
C     1.432949  1.739241 -0.241019
C     2.206186  0.790798 -0.297635
Si    3.270212 -0.719214 -0.351434
C     4.771730 -0.325160 -1.410473
H     5.347188  0.510602 -0.987967
H     5.435125 -1.201107 -1.471414
H     4.471558 -0.051721 -2.431843
C     3.771439 -1.122730  1.414689
H     2.885813 -1.309687  2.038766
H     4.401874 -2.024406  1.439772
H     4.338989 -0.296361  1.865591
C     2.248523 -2.108651 -1.091104
H     1.350142 -2.291930 -0.484663
H     1.923126 -1.860247 -2.110955
H     2.837409 -3.037579 -1.131291
C     0.450111  2.794254 -0.116066
O    -0.405636  2.970347 -0.977391
C     0.537922  3.625785  1.141785
H    -0.247628  4.390220  1.137361
H     0.430825  2.976289  2.024250
H     1.529311  4.098271  1.213583

44
TS-1d2    el energy= -1240.54918152
Si   -2.241295 -1.030505 -0.327122
C    -1.393833 -0.913639 -2.001444
C    -2.388348 -2.858193  0.119299
C    -3.959308 -0.260868 -0.455936
C    -0.045384 -0.600237  1.690402
C     0.349388  0.384528  2.621667
C    -0.429669  1.533433  2.419817
C    -1.361156  1.277122  1.411203
C    -1.415544 -0.208048  1.184065
H    -1.279296  0.119525 -2.350077
H    -0.396444 -1.370005 -1.982391
H    -2.008232 -1.458181 -2.736258
H    -2.917658 -3.005398  1.072339
H    -2.939290 -3.406786 -0.659133
H    -1.395498 -3.324689  0.209333
H    -3.904932  0.805109 -0.724256
H    -4.554626 -0.765319 -1.231547
H    -4.510032 -0.338698  0.493235
H     0.277010 -1.640630  1.743816
H     1.220185  0.318335  3.271983
H    -0.259504  2.503091  2.884254
H    -2.140570  1.968921  1.093209
H    -2.105135 -0.572520  1.985235
C     0.401124  1.293328 -0.245888
C     0.971988  0.201713  0.027138
Si    2.460546 -0.845172 -0.307212
C     3.370742 -0.106631 -1.776802
H     3.646172  0.937987 -1.573055
H     4.289504 -0.670231 -1.998818
H     2.735964 -0.119957 -2.674625
C     3.541420 -0.813556  1.233749
H     3.039554 -1.287535  2.089570
H     4.482095 -1.355532  1.053324
H     3.789545  0.220141  1.513719
C     1.962626 -2.624666 -0.682602
H     1.365717 -3.065435  0.128954
H     1.378638 -2.698691 -1.610958
H     2.863511 -3.244972 -0.806286
C     0.165348  2.624297 -0.730199
O     0.853651  3.565068 -0.325080
C    -0.933776  2.829929 -1.754853
H    -0.580404  2.489247 -2.740851
H    -1.835423  2.251690 -1.510379
H    -1.173273  3.898374 -1.816712

44
1+tmsbo (1d2)   el energy= -1240.58083240
Si   -3.042069 -0.201286 -0.617368
C    -1.430969 -0.209715 -1.582350
C    -4.267380 -1.419317 -1.369716
C    -3.818130  1.516466 -0.603582
C    -1.947808 -2.000497  1.186682
C    -0.682693 -1.741668  1.633309
C    -0.595964 -0.352826  2.038380
C    -1.810461  0.242514  1.842737
C    -2.731060 -0.740618  1.220771
H    -0.594416  0.166508 -0.977116
H    -1.175583 -1.225721 -1.912617
H    -1.519762  0.425249 -2.476948
H    -5.217059 -1.431258 -0.814548
H    -4.492982 -1.142854 -2.410961
H    -3.863115 -2.441909 -1.375789
H    -3.114596  2.278079 -0.238903
H    -4.126284  1.804293 -1.620341
H    -4.712691  1.546778  0.036226
H    -2.327621 -2.952418  0.820635
H     0.134920 -2.459898  1.681837
H     0.300530  0.130979  2.423623
H    -2.077198  1.272482  2.072033
H    -3.743332 -0.804521  1.651734
C     1.924422  1.765330 -0.056169
C     2.385468  0.636039 -0.171630
Si    3.119100 -1.050717 -0.344786
C     4.729481 -0.874975 -1.296769
H     5.426344 -0.207563 -0.770562
H     5.214269 -1.856028 -1.414094
H     4.552084 -0.460016 -2.299090
C     3.431726 -1.699029  1.392128
H     2.501081 -1.740399  1.975009
H     3.854915 -2.714104  1.350384
H     4.141088 -1.053814  1.929288
C     1.904976 -2.143026 -1.271005
H     0.952766 -2.218931 -0.727724
H     1.694909 -1.736520 -2.270559
H     2.317767 -3.155970 -1.392902
C     1.353890  3.088750  0.107578
O     2.040179  4.037294  0.468855
C    -0.123138  3.197248 -0.188838
H    -0.310700  2.946895 -1.244467
H    -0.677036  2.458335  0.410665
H    -0.472341  4.213951  0.025345

44
TS-2e     el energy= -1240.55981008
Si    3.122181 -0.251202  0.216741
C     3.105663  0.325259  2.002438
C     4.336434 -1.686667  0.012769
C     3.612361  1.140515 -0.950832
C     0.500834 -1.602841  0.753613
C     1.416184 -0.913703 -0.231369
C     0.934647 -1.233741 -1.501703
C    -0.328468 -1.854171 -1.414415
C    -0.742743 -1.845494 -0.067749
H     2.357306  1.119647  2.137949
H     2.868169 -0.503812  2.686005
H     4.090224  0.723027  2.290835
H     4.356957 -2.044869 -1.027023
H     5.356051 -1.373404  0.285263
H     4.061838 -2.535488  0.656402
H     3.034950  2.049998 -0.737989
H     4.678898  1.380759 -0.824955
H     3.455386  0.863875 -2.003919
H     0.944802 -2.594569  0.980727
H     0.352166 -1.079479  1.703268
H     1.437180 -0.989180 -2.438682
H    -0.946121 -2.156162 -2.259555
H    -1.568007 -2.454927  0.303546
C    -0.541194  0.873461  0.045765
C    -1.481384  0.034565  0.075543
Si   -3.330733 -0.074869  0.196782
C    -4.010565  1.677045  0.149125
H    -3.595698  2.276219  0.972164
H    -3.746896  2.171919 -0.796753
H    -5.107136  1.677855  0.241497
C    -3.795958 -0.915996  1.815174
H    -4.890189 -0.977066  1.916207
H    -3.397342 -1.938988  1.876609
H    -3.406348 -0.349453  2.673145
C    -3.975356 -1.072289 -1.264671
H    -3.609845 -2.109090 -1.246585
H    -5.075251 -1.105416 -1.248807
H    -3.664056 -0.618848 -2.216915
C     0.248706  2.057395 -0.026971
O     0.836143  2.550614  0.943979
C     0.286737  2.704675 -1.403238
H    -0.700603  3.134817 -1.632240
H     1.038494  3.503130 -1.410493
H     0.510275  1.961517 -2.181734

44
2+tmsbo (2e)    el energy= -1240.57949206
Si    3.010099 -0.469924  0.630499
C     2.162809 -0.290709  2.302626
C     4.170531 -1.961433  0.681929
C     3.981844  1.082744  0.201045
C     0.570541 -1.756971 -0.558542
C     1.710391 -0.772247 -0.683577
C     1.604365 -0.200488 -1.918876
C     0.457944 -0.743860 -2.643210
C    -0.163289 -1.660288 -1.861166
H     1.493795  0.581855  2.301662
H     1.570398 -1.186046  2.545337
H     2.904527 -0.154298  3.104197
H     4.680119 -2.100383 -0.282783
H     4.939827 -1.832108  1.458608
H     3.619454 -2.886663  0.908182
H     3.328614  1.966659  0.232572
H     4.796672  1.239305  0.923846
H     4.433848  1.012385 -0.799586
H     0.930740 -2.783020 -0.358636
H    -0.077425 -1.497458  0.297877
H     2.277625  0.557497 -2.322737
H     0.160262 -0.451455 -3.650557
H    -1.044535 -2.246545 -2.117385
C    -1.006196  1.510108  0.166252
C    -1.974401  0.765395  0.261445
Si   -3.453353 -0.328011  0.422123
C    -4.695208  0.575803  1.505560
H    -4.277564  0.771922  2.503127
H    -4.980758  1.539190  1.060119
H    -5.606706 -0.028824  1.627252
C    -2.925471 -1.943801  1.224797
H    -3.807199 -2.574426  1.415242
H    -2.239802 -2.508040  0.577623
H    -2.421566 -1.762962  2.184867
C    -4.144711 -0.627308 -1.298679
H    -3.382969 -1.078828 -1.949888
H    -5.010856 -1.304837 -1.258290
H    -4.469220  0.315831 -1.760932
C     0.113004  2.414595  0.007952
O     0.890978  2.641163  0.929577
C     0.228160  3.068740 -1.348472
H    -0.622027  3.753625 -1.494656
H     1.168658  3.628316 -1.411718
H     0.171946  2.309410 -2.141168

44
TS-2f     el energy= -1240.55688790
Si    3.171037 -0.245739  0.134864
C     3.341961  0.532722  1.841908
C     4.366311 -1.707113  0.037858
C     3.564242  0.970006 -1.242250
C     0.522419 -1.418825  1.012589
C     1.432891 -0.929277 -0.088762
C     0.923334 -1.445149 -1.278815
C    -0.339597 -2.036776 -1.067441
C    -0.733916 -1.796716  0.262865
H     2.693924  1.409165  1.969986
H     3.091969 -0.193242  2.630375
H     4.380823  0.855433  2.008035
H     4.284485 -2.217406 -0.932957
H     5.406997 -1.368135  0.156964
H     4.159912 -2.446662  0.825696
H     2.831820  1.787183 -1.299777
H     4.565534  1.403526 -1.098238
H     3.560918  0.460216 -2.217448
H     0.954850 -2.356982  1.418305
H     0.384672 -0.730194  1.852883
H     1.404848 -1.356878 -2.253080
H    -0.969768 -2.475008 -1.840273
H    -1.549857 -2.334724  0.747722
C    -0.604512  0.906717 -0.118873
C    -1.513393  0.052164  0.061801
Si   -3.365196 -0.085979  0.117525
C    -4.071567  1.616812 -0.244924
H    -3.729152  1.976736 -1.225531
H    -5.171795  1.595144 -0.248500
H    -3.745699  2.342899  0.513618
C    -3.922771 -1.327175 -1.183359
H    -3.547948 -2.339078 -0.972239
H    -5.021686 -1.378092 -1.214769
H    -3.567968 -1.032879 -2.181581
C    -3.892618 -0.665366  1.830614
H    -3.479358 -1.654229  2.077182
H    -3.557995  0.042746  2.602465
H    -4.989181 -0.738376  1.890192
C     0.157780  2.083448 -0.364093
O     0.394991  2.487330 -1.509801
C     0.608662  2.869099  0.856583
H     1.634113  3.231942  0.704149
H    -0.044301  3.750300  0.954164
H     0.542781  2.284575  1.783402

44
2+tmsbo (2f)    el energy= -1240.57934886
Si    2.640995 -0.035637  0.652561
C     1.536000  0.581558  2.057475
C     4.084876 -0.995895  1.398902
C     3.287488  1.426446 -0.340544
C     1.520375 -2.675590 -0.272428
C     1.659515 -1.178788 -0.453044
C     0.901356 -0.834639 -1.535521
C     0.242338 -2.013400 -2.092122
C     0.585551 -3.103886 -1.362755
H     0.643059  1.083724  1.657499
H     1.192286 -0.255766  2.683330
H     2.074785  1.288971  2.706492
H     4.763776 -1.364945  0.615867
H     4.670505 -0.359020  2.078872
H     3.732886 -1.863629  1.977044
H     2.479125  1.962826 -0.857543
H     3.807965  2.142287  0.313951
H     4.001048  1.087087 -1.105682
H     2.500484 -3.181068 -0.358527
H     1.147862 -2.946374  0.733140
H     0.783330  0.172705 -1.938090
H    -0.410879 -2.003433 -2.965106
H     0.266823 -4.131264 -1.531343
C    -1.266221  1.890500 -0.429301
C    -1.980703  0.970395 -0.049831
Si   -2.966462 -0.497941  0.490716
C    -4.394031  0.111542  1.550201
H    -5.050351  0.785923  0.981856
H    -5.000327 -0.737111  1.901359
H    -4.026364  0.655928  2.431645
C    -3.583684 -1.378335 -1.047716
H    -2.734064 -1.731073 -1.649064
H    -4.194659 -2.250838 -0.770836
H    -4.198241 -0.713368 -1.670696
C    -1.796167 -1.591615  1.469006
H    -0.954897 -1.894986  0.831201
H    -1.395661 -1.065163  2.346352
H    -2.318038 -2.496969  1.813922
C    -0.361247  2.927891 -0.872427
O     0.289734  2.793710 -1.905159
C    -0.247309  4.138976  0.020619
H     0.421678  4.877034 -0.436431
H    -1.240245  4.576891  0.201375
H     0.147947  3.831089  1.001730

25
[(CH3)3Si-benzene]+     el energy= -640.795585709
Si    4.078275  3.354431  0.825204
C     5.263768  1.833028 -0.235171
C     4.884102  2.148887 -1.570003
H     3.922666  1.802206 -1.950575
C     5.732168  2.900763 -2.372860
H     5.438020  3.158050 -3.390697
C     6.980190  3.303773 -1.879397
H     7.645910  3.887552 -2.517543
C     7.396518  2.953811 -0.588010
H     8.383119  3.251889 -0.232370
C     6.558705  2.202247  0.225846
H     6.880923  1.896462  1.221862
C     4.626451  5.035980  0.263825
H     4.012126  5.768008  0.814734
H     4.456879  5.204492 -0.806982
H     5.677189  5.243660  0.501689
C     4.461532  2.963781  2.605165
H     3.746837  3.528584  3.226376
H     5.473305  3.274244  2.896709
H     4.328620  1.899363  2.843671
C     2.341896  2.896318  0.332445
H     2.125796  1.829545  0.483539
H     2.113257  3.166096 -0.706790
H     1.655795  3.463149  0.983341
H     4.724953  1.035681  0.290993

28
[(CH3)3Si-toluene]+     el energy= -680.080166371
Si    4.017918  1.266074  12.558495
C     5.528329  2.400633  13.602983
C     6.413921  1.349722  13.987010
H     6.156392  0.717198  14.837566
C     7.579581  1.124769  13.277071
H     8.241413  0.306410  13.565615
C     7.945744  1.959642  12.199635
C     7.111197  3.047795  11.865924
H     7.409803  3.720612  11.060229
C     5.941846  3.287887  12.564767
H     5.320325  4.149859  12.318645
C     9.193192  1.694232  11.423943
H     9.610623  2.615496  10.997977
H     8.968114  1.020604  10.579178
H     9.955184  1.196817  12.037465
C     4.816969  0.404277  11.118528
H     4.026954 -0.166490  10.603116
H     5.589558 -0.310385  11.429495
H     5.244237  1.105666  10.390624
C     2.783624  2.577557  12.078423
H     3.148693  3.221978  11.267916
H     2.484854  3.206465  12.928735
H     1.876765  2.066952  11.715523
C     3.382641  0.118686  13.882811
H     2.468788 -0.362818  13.498308
H     3.107296  0.650428  14.804362
H     4.098482 -0.676538  14.129099
H     4.794557  2.759474  14.335556
