30
PhCCPh_CF3
C   2.03963  0.00001 -0.03069
C  -0.61430  0.00001 -0.03154
C  -2.03963  0.00001 -0.03069
C   0.61430  0.00001 -0.03154
C   2.76339  1.22010 -0.03272
C   2.76340 -1.22008 -0.03236
C   4.15926  1.21719 -0.03243
C   4.86296  0.00002 -0.02968
C   4.15927 -1.21716 -0.03208
C  -2.76338  1.22010 -0.03238
C  -4.86296  0.00003 -0.02971
C  -2.76340 -1.22007 -0.03272
C  -4.15925  1.21720 -0.03211
C  -4.15927 -1.21715 -0.03246
H   4.70982  2.16252 -0.04164
H   2.21548  2.16676 -0.03757
H   2.21550 -2.16675 -0.03695
H   4.70982 -2.16249 -0.04102
H  -2.21551 -2.16674 -0.03758
H  -4.70982 -2.16248 -0.04170
H  -4.70981  2.16253 -0.04106
H  -2.21548  2.16677 -0.03696
C   6.37196  0.00000  0.02478
F   6.82699 -0.00051  1.30493
F   6.89899 -1.09317 -0.57857
F   6.89902  1.09360 -0.57774
C  -6.37196 -0.00000  0.02479
F  -6.82698 -0.00062  1.30494
F  -6.89904  1.09365 -0.57761
F  -6.89900 -1.09312 -0.57865
 
32
PhCCPh_OMe
C   2.03667 -0.11424  0.00001
C  -0.61406  0.03315  0.00000
C  -2.03667  0.11413  0.00000
C   0.61406 -0.03334  0.00001
C   2.70003 -1.37223 -0.00017
C   2.83697  1.05332  0.00019
C   4.08918 -1.45168 -0.00017
C   4.87209 -0.27649  0.00001
C   4.23491  0.98067  0.00019
C  -2.83703 -1.05338  0.00023
C  -4.87208  0.27654 -0.00001
C  -2.69996  1.37216 -0.00023
C  -4.23496 -0.98066  0.00023
C  -4.08911  1.45168 -0.00024
H   4.60239 -2.41816 -0.00032
H   2.10254 -2.28895 -0.00032
H   2.34942  2.03306  0.00033
H   4.81646  1.90641  0.00034
H  -2.10242  2.28885 -0.00042
H  -4.60227  2.41819 -0.00043
H  -4.81656 -1.90637  0.00043
H  -2.34953 -2.03315  0.00043
O  -6.22369  0.46036 -0.00002
C  -7.06698 -0.68412 -0.00013
H  -6.90747 -1.30645 -0.90207
H  -6.90794 -1.30629  0.90201
H  -8.09840 -0.30117 -0.00042
O   6.22371 -0.46025 -0.00000
C   7.06694  0.68428  0.00012
H   6.90760  1.30663 -0.90184
H   6.90767  1.30640  0.90224
H   8.09838  0.30138  0.00003
 
24
PhCCPh
C  -2.04116  0.00006  0.00000
C   0.61448  0.00013 -0.00000
C   2.04116  0.00006  0.00000
C  -0.61448  0.00013 -0.00000
C  -2.76538  1.22009  0.00008
C  -2.76525 -1.22005 -0.00008
C  -4.16383  1.21414  0.00008
C  -4.86895 -0.00009  0.00000
C  -4.16370 -1.21424 -0.00008
C   2.76538  1.22009 -0.00008
C   4.86895 -0.00009 -0.00000
C   2.76525 -1.22005  0.00008
C   4.16383  1.21413 -0.00008
C   4.16370 -1.21424  0.00008
H  -5.96425 -0.00015  0.00000
H  -4.70891  2.16440  0.00015
H  -2.21459  2.16564  0.00015
H  -2.21436 -2.16554 -0.00015
H  -4.70869 -2.16457 -0.00015
H   2.21436 -2.16554  0.00014
H   4.70869 -2.16457  0.00014
H   5.96425 -0.00015 -0.00000
H   4.70891  2.16440 -0.00015
H   2.21459  2.16564 -0.00015
 
21
Me2PhSiH
H   1.87993 -1.92172  0.00686
Si  1.65096 -0.44300  0.00155
C   2.43477  0.31477  1.55241
H   3.52835  0.15097  1.56443
H   2.25718  1.40533  1.59725
H   2.01240 -0.13280  2.47014
C  -0.22586 -0.17329  0.00069
C  -0.78004  1.12864 -0.00282
C  -1.12261 -1.26600  0.00346
C  -2.16736  1.33163 -0.00354
C  -2.51236 -1.06989  0.00275
C  -3.03757  0.23036 -0.00075
H  -0.11945  2.00562 -0.00505
H  -0.72862 -2.28986  0.00624
H  -2.57166  2.35035 -0.00627
H  -3.18654 -1.93400  0.00494
H  -4.12221  0.38647 -0.00129
C   2.43446  0.30357 -1.55489
H   2.01152 -0.15026 -2.46928
H   2.25718  1.39384 -1.60728
H   3.52798  0.13935 -1.56626
 
20
Me2PhSi
Si  1.59149  0.00000 -0.00002
C   2.56000 -1.57862 -0.00013
H   3.22012 -1.60438 -0.88919
H   3.22474 -1.60199  0.88550
H   1.93165 -2.48307  0.00260
C  -0.22100  0.00003 -0.00003
C  -0.94662  1.22972 -0.00016
C  -0.94659 -1.22969  0.00013
C  -2.34150  1.22366 -0.00012
C  -2.34146 -1.22368  0.00014
C  -3.03649 -0.00002  0.00002
H  -0.41684  2.18811 -0.00029
H  -0.41678 -2.18806  0.00023
H  -2.89355  2.16844 -0.00021
H  -2.89349 -2.16847  0.00025
H  -4.13163 -0.00003  0.00004
C   2.56005  1.57860  0.00016
H   1.93167  2.48304 -0.00290
H   3.21982  1.60450  0.88947
H   3.22510  1.60187 -0.88523
 
31
Me2PhSiOCHMe2
H   3.32445  1.58076 -0.28362
Si  0.83135 -1.07485 -0.14928
C   1.29499 -1.96229  1.45699
H   1.22543 -1.31436  2.34883
H   0.64011 -2.83810  1.62449
H   2.33586 -2.32944  1.39248
C   0.94818 -2.28320 -1.59029
H   1.98239 -2.65922 -1.69464
H   0.27963 -3.15054 -1.43869
H   0.67041 -1.80227 -2.54544
C   2.24910  1.43050 -0.06332
O   1.95520  0.11451 -0.54773
C   1.44972  2.47180 -0.85523
C   2.05109  1.56529  1.45071
H   1.60864  2.32711 -1.93732
H   2.65649  0.81988  1.99406
H   1.77253  3.49456 -0.58911
H   0.36943  2.38159 -0.64586
H   0.98884  1.42767  1.72456
H   2.36028  2.57012  1.78976
C  -0.93599 -0.38473 -0.01968
C  -1.65178 -0.36946  1.19971
C  -1.59173  0.12809 -1.16490
C  -2.95894  0.13660  1.27668
C  -2.89698  0.63540 -1.09623
C  -3.58439  0.64114  0.12765
H  -1.18488 -0.76202  2.11121
H  -1.07316  0.13396 -2.13188
H  -3.49044  0.13548  2.23522
H  -3.38105  1.02574 -1.99880
H  -4.60502  1.03608  0.18406
 
30
Me2PhSiOCMe2
Si  0.59052 -1.22688 -0.00879
C   1.02711 -2.15698  1.54908
H   0.91012 -1.54270  2.45892
H   0.35758 -3.03160  1.64726
H   2.06641 -2.52663  1.50977
C   1.02931 -2.09512 -1.60208
H   2.06659 -2.47130 -1.57330
H   0.35671 -2.96255 -1.73712
H   0.91877 -1.44505 -2.48750
C   2.17738  1.28096  0.00118
O   1.95103  0.03804  0.01900
C   3.60093  1.71475  0.08086
C   1.09047  2.29640 -0.10988
H   4.28957  0.87050 -0.06238
H   0.13984  1.93726  0.31197
H   3.76449  2.15679  1.08481
H   3.79785  2.52431 -0.64416
H   0.92598  2.48093 -1.19191
H   1.39869  3.25442  0.33710
C  -1.06536 -0.37468  0.00679
C  -1.70295 -0.04566  1.23050
C  -1.73829 -0.07133 -1.20391
C  -2.95859  0.57632  1.24133
C  -2.99459  0.54888 -1.19127
C  -3.60335  0.87565  0.03069
H  -1.22346 -0.28386  2.18735
H  -1.28653 -0.32951 -2.16894
H  -3.43972  0.81908  2.19435
H  -3.50391  0.77036 -2.13481
H  -4.58707  1.35651  0.03992
 
10
Me2CO
C   0.00001  0.18492  0.00036
O   0.00008  1.40468 -0.00009
C   1.29699 -0.61619 -0.00001
C  -1.29706 -0.61608 -0.00005
H   2.15639  0.07076  0.00123
H  -2.15637  0.07097 -0.00061
H   1.34436 -1.27248 -0.88876
H   1.34373 -1.27514  0.88679
H  -1.34464 -1.27348  0.88787
H  -1.34374 -1.27392 -0.88768

24
Ph2PH
P  -0.05789  1.69287 -0.09208
C   1.42987  0.59826 -0.01409
C  -1.46307  0.46826 -0.08361
C   1.81276  0.06704  1.23760
C  -2.71538  0.92919  0.37213
C  -1.34064 -0.87509 -0.49414
C   2.24084  0.32900 -1.13699
C  -2.44979 -1.73186 -0.46005
C   2.96101 -0.72638  1.35782
C   3.76043 -0.98586  0.23315
C  -3.69595 -1.25919 -0.01876
C   3.39991 -0.45250 -1.01256
C  -3.82741  0.07375  0.39611
H  -4.79503  0.44764  0.74909
H  -2.81728  1.96648  0.71313
H  -0.37165 -1.25257 -0.83911
H  -2.34120 -2.77392 -0.78154
H  -4.56088 -1.93122  0.00686
H   1.20494  0.27815  2.12558
H   3.23903 -1.13587  2.33538
H   4.66286 -1.59944  0.32907
H   4.01887 -0.64962 -1.89504
H   1.96282  0.73243 -2.11751
H  -0.00963  1.91721 -1.50434

23
Ph2P+
P   0.00000  1.44634  0.00000
C   1.44532  0.42022  0.04147
C  -1.44532  0.42022 -0.04147
C   1.54346 -0.93044  0.50296
C  -2.64033  1.10768  0.35316
C  -1.54346 -0.93044 -0.50296
C   2.64033  1.10768 -0.35316
C  -2.77907 -1.56979 -0.52019
C   2.77907 -1.56979  0.52019
C   3.93462 -0.89226  0.07320
C  -3.93462 -0.89226 -0.07320
C   3.86565  0.44420 -0.36248
C  -3.86565  0.44420  0.36248
H  -4.77090  0.96475  0.68898
H  -2.58107  2.15670  0.66642
H  -0.66010 -1.44487 -0.89101
H  -2.85996 -2.59492 -0.89477
H  -4.90128 -1.40687 -0.09028
H   0.66010 -1.44487  0.89101
H   2.85996 -2.59492  0.89477
H   4.90128 -1.40687  0.09028
H   4.77090  0.96475 -0.68898
H   2.58107  2.15670 -0.66642
 
47
I
P  -0.68927 -0.00000 -0.00000
C   1.69470 -1.91055 -0.22177
C  -1.67875  0.22683 -1.49291
C   0.94709  0.67787  0.07990
C   1.69468  1.91057  0.22179
C   0.94710 -0.67785 -0.07988
C  -1.67878 -0.22685  1.49289
C   3.10228 -1.94706 -0.05832
C   1.00314 -3.10977 -0.52383
C  -2.89898 -0.46722 -1.64972
C  -1.18965 -1.05741  2.52410
C  -2.89895  0.46728  1.64973
C   3.79259 -3.15352 -0.20078
C   3.09722 -4.33483 -0.50979
C  -1.18956  1.05730 -2.52416
C   1.70218 -4.31078 -0.67031
C   3.10226  1.94709  0.05837
C   3.09716  4.33486  0.50982
C   1.00310  3.10979  0.52383
C   3.79256  3.15356  0.20084
C  -3.62429  0.32228  2.83926
C  -3.62430 -0.32223 -2.83926
C  -3.14060  0.50606 -3.86400
C  -3.14066 -0.50610  3.86396
C  -1.92664  1.19371 -3.70663
C  -1.92675 -1.19383  3.70655
C   1.70213  4.31080  0.67032
H   3.64425 -5.27632 -0.62308
H   4.87899 -3.17548 -0.06933
H   3.64742 -1.03369  0.19437
H  -0.08483 -3.08658 -0.64961
H   1.16073 -5.23135 -0.90955
H  -1.55349 -1.84158  4.50594
H  -0.24287 -1.59429  2.40207
H  -3.27944  1.11627  0.85390
H  -4.56886  0.86055  2.96616
H  -3.71328 -0.61703  4.79039
H  -3.27953 -1.11614 -0.85386
H  -4.56892 -0.86043 -2.96613
H  -3.71321  0.61699 -4.79044
H  -1.55333  1.84139 -4.50605
H  -0.24274  1.59412 -2.40215
H  -0.08487  3.08658  0.64959
H   1.16066  5.23137  0.90954
H   3.64418  5.27637  0.62312
H   4.87896  3.17552  0.06940
H   3.64741  1.03373 -0.19430
 
47
TS(I-II)
P  -0.24060  0.32250 -1.08371
C   0.70657 -0.65761  1.88238
C   0.95234 -0.91803 -1.66341
C  -1.41174 -0.25441  0.25438
C  -2.86799 -0.34895  0.19296
C  -0.35095 -0.39532  0.97741
C   0.49714  1.94796 -0.74670
C   1.23134  0.37581  2.70937
C   1.24751 -1.97301  1.96681
C   0.49502 -1.87046 -2.60167
C  -0.13917  2.84064  0.14456
C   1.61224  2.37778 -1.49870
C   2.26289  0.08728  3.60409
C   2.78337 -1.21611  3.69009
C   2.29529 -0.94054 -1.22357
C   2.27407 -2.24094  2.87386
C  -3.57203 -0.81477  1.32899
C  -5.66464 -0.55022  0.12052
C  -3.57244  0.01422 -0.97285
C  -4.96519 -0.91295  1.28460
C   2.10310  3.67996 -1.32827
C   1.37586 -2.84637 -3.08490
C   2.71150 -2.86342 -2.65399
C   1.48453  4.55928 -0.42803
C   3.16950 -1.91130 -1.72904
C   0.36254  4.13832  0.30372
C  -4.96774 -0.08697 -1.00597
H   2.66099  0.87985  4.24532
H   0.81588  1.38495  2.64290
H   0.84437 -2.76403  1.32822
H   2.67983 -3.25473  2.94832
H  -0.13095  4.82558  0.99851
H  -1.02414  2.52812  0.70963
H   2.09322  1.70759 -2.21810
H   2.97161  4.00683 -1.90893
H   1.87032  5.57584 -0.30217
H  -0.54178 -1.84458 -2.95373
H   1.02124 -3.58554 -3.81016
H   3.40055 -3.61953 -3.04409
H   4.21177 -1.92727 -1.39428
H   2.65376 -0.20609 -0.49538
H  -3.01929  0.37600 -1.84740
H  -5.51245  0.19646 -1.91187
H  -5.51034 -1.27483  2.16213
H  -3.02461 -1.09704  2.23388
H  -6.75616 -0.62940  0.09323
H   3.58777 -1.43475  4.39984
 
47
II
P  -0.37691  0.53455 -1.20784
C   0.73779 -1.03035  1.71215
C   1.03018 -0.48415 -1.76804
C  -1.35521 -0.40849  0.15580
C  -2.81539 -0.56401  0.09009
C  -0.38331 -0.71402  0.94469
C   0.25704  2.06819 -0.45471
C   1.19562 -0.13813  2.73325
C   1.42505 -2.26710  1.49411
C   0.75361 -1.40461 -2.80618
C  -0.42506  2.67880  0.62347
C   1.30993  2.76587 -1.09237
C   2.30309 -0.48234  3.50422
C   2.96361 -1.70680  3.28490
C   2.34733 -0.36946 -1.26694
C   2.52435 -2.59436  2.28429
C  -3.48126 -1.23823  1.14212
C  -5.60643 -0.89084  0.01574
C  -3.56065 -0.05748 -0.99365
C  -4.86797 -1.39834  1.09918
C   1.69344  4.03227 -0.63088
C   1.77806 -2.20620 -3.32475
C   3.08549 -2.08202 -2.82876
C   1.02921  4.62155  0.45475
C   3.36821 -1.16434 -1.80422
C  -0.03143  3.94388  1.07720
C  -4.95105 -0.22147 -1.02776
H   2.65490  0.19634  4.28725
H   0.66613  0.80424  2.89776
H   1.07060 -2.94500  0.71276
H   3.04566 -3.54362  2.12714
H  -0.56159  4.40578  1.91652
H  -1.26544  2.16947  1.10757
H   1.82507  2.32841 -1.95383
H   2.51284  4.56129 -1.12808
H   1.33029  5.61222  0.81003
H  -0.26144 -1.48483 -3.21135
H   1.55871 -2.91642 -4.12833
H   3.88860 -2.69770 -3.24693
H   4.38919 -1.06733 -1.42062
H   2.57363  0.34217 -0.46658
H  -3.04643  0.46270 -1.80968
H  -5.52289  0.17475 -1.87266
H  -5.37793 -1.92210  1.91402
H  -2.90579 -1.63326  1.98590
H  -6.69327 -1.01896 -0.01281
H   3.82728 -1.97325  3.90320

68
TS(II-III)H
P  -2.34715  0.08094  1.14519
C   0.30670 -0.97752 -0.93358
C  -1.80548 -1.64069  1.46961
C  -0.90302  1.03238  0.32694
C  -0.90497  2.50196  0.48864
C  -0.10302  0.21757 -0.30941
C  -3.61887 -0.02546 -0.16744
C  -0.25018 -1.32940 -2.20112
C   1.25799 -1.84417 -0.31855
C  -1.11320 -1.86039  2.68341
C  -3.57747  0.75907 -1.34093
C  -4.76662 -0.81249  0.09413
C   0.12083 -2.52519 -2.81359
C   1.05660 -3.37374 -2.19225
C  -2.10990 -2.74042  0.63733
C   1.62208 -3.03229 -0.95036
C  -0.46047  3.32295 -0.57469
C  -0.89641  5.30600  0.76184
C  -1.36294  3.10367  1.68022
C  -0.45935  4.71577 -0.43498
C  -5.83126 -0.83224 -0.81502
C  -0.71770 -3.15380  3.04709
C  -1.02945 -4.24230  2.21665
C  -5.77519 -0.06077 -1.98639
C  -1.72653 -4.03418  1.01631
C  -4.64939  0.73519 -2.24423
C  -1.34749  4.49732  1.81640
H  -0.31154 -2.80001 -3.78078
H  -0.97210 -0.65746 -2.67403
H   1.69253 -1.56898  0.64532
H   2.35253 -3.69618 -0.47854
H  -4.60439  1.34500 -3.15266
H  -2.71098  1.39427 -1.55074
H  -4.83070 -1.40844  1.01154
H  -6.71101 -1.44869 -0.60335
H  -6.61085 -0.07537 -2.69348
H  -0.89860 -1.01648  3.34959
H  -0.18568 -3.31563  3.99034
H  -0.73830 -5.25588  2.51178
H  -1.97554 -4.88386  0.37200
H  -2.65378 -2.58600 -0.29979
H  -1.72295  2.47416  2.50083
H  -1.69389  4.95354  2.74919
H  -0.12805  5.34413 -1.26836
H  -0.14224  2.86348 -1.51591
Si  2.90710  1.81646 -0.23800
C   2.89866  2.85511  1.33522
H   2.60431  2.26641  2.22208
H   3.90578  3.27152  1.52246
H   2.19134  3.69766  1.24017
C   3.23700  2.83910 -1.78957
H   4.27043  3.23185 -1.76969
H   3.11837  2.24789 -2.71494
H   2.54892  3.70114 -1.84508
H   1.48329  1.21978 -0.39179
C   4.06104  0.32901 -0.11028
C   4.44656 -0.19404  1.14895
C   4.57583 -0.29941 -1.27087
C   5.31229 -1.29282  1.24493
C   5.44283 -1.39723 -1.17876
C   5.81181 -1.89665  0.08003
H   4.08029  0.27103  2.07210
H   4.30782  0.07850 -2.26470
H   5.60787 -1.67174  2.22932
H   5.83873 -1.85890 -2.08983
H   6.49548 -2.74931  0.15383
H  -0.89754  6.39573  0.86715
H   1.35060 -4.30717 -2.68388

68
IIIH,Z
P  -0.85003 -0.56561  0.71536
C   1.00813 -0.20469 -2.08213
C   0.33985 -1.93331  0.62822
C  -0.75532  0.72487 -0.47385
C  -1.86528  1.69727 -0.43110
C   0.39855  0.99129 -1.35336
C  -2.53317 -1.25002  0.83261
C   0.28080 -0.75427 -3.16042
C   2.25547 -0.76926 -1.75968
C   1.52981 -1.86416  1.38480
C  -3.42965 -1.26928 -0.25833
C  -2.91236 -1.82766  2.06463
C   0.79032 -1.83040 -3.89987
C   2.03789 -2.38008 -3.56986
C   0.02125 -3.10739 -0.09117
C   2.76633 -1.84813 -2.49647
C  -2.34578  2.27806 -1.63540
C  -4.03864  3.51248 -0.40486
C  -2.49827  2.06154  0.78778
C  -3.42580  3.16615 -1.61916
C  -4.17404 -2.42101  2.19935
C   2.40959 -2.95504  1.39167
C   2.10399 -4.11192  0.66021
C  -5.06496 -2.43396  1.11548
C   0.91142 -4.18651 -0.07912
C  -4.69130 -1.85899 -0.10959
C  -3.56747  2.95944  0.79795
H   0.21439 -2.23462 -4.73906
H  -0.69081 -0.32560 -3.43503
H   2.83165 -0.37621 -0.91681
H   3.74004 -2.27201 -2.22997
H  -5.38223 -1.87765 -0.95880
H  -3.14252 -0.83108 -1.21894
H  -2.22204 -1.81569  2.91522
H  -4.46311 -2.86852  3.15569
H  -6.05196 -2.89504  1.22413
H   1.76331 -0.96734  1.96655
H   3.33082 -2.90186  1.98062
H   2.79060 -4.96487  0.67375
H   0.67188 -5.09145 -0.64676
H  -0.91153 -3.17283 -0.65966
H  -2.11047  1.66395  1.73193
H  -4.02710  3.24345  1.74990
H  -3.79362  3.58696 -2.56036
H  -1.90262  1.99253 -2.59507
Si  1.68993  2.31733 -0.55150
C   0.71458  3.90631 -0.26491
H  -0.06732  3.81539  0.50784
H   1.42196  4.68871  0.06806
H   0.23400  4.26266 -1.19368
C   2.99318  2.60950 -1.88242
H   3.67578  3.41062 -1.54266
H   3.59758  1.71918 -2.12077
H   2.51488  2.95179 -2.81786
H   0.03757  1.71809 -2.11139
C   2.42689  1.70838  1.07475
C   1.68545  1.79575  2.27983
C   3.75359  1.21996  1.15261
C   2.24215  1.40400  3.50683
C   4.31421  0.82928  2.37748
C   3.55766  0.91745  3.55663
H   0.66447  2.19506  2.26846
H   4.37010  1.15815  0.24794
H   1.65357  1.48866  4.42667
H   5.34718  0.46696  2.41415
H   3.99686  0.61967  4.51471
H  -4.87588  4.21764 -0.39400
H   2.44160 -3.21693 -4.14908
 
78
TS(III-IV)H,Z
P  -1.57857 -0.06813 -0.82152
C   0.08478  2.16968  1.11601
C  -2.72524  1.35172 -0.51039
C  -0.72876 -0.29869  0.80156
C  -0.84218 -1.59658  1.51112
C   0.06261  0.70767  1.39337
C  -2.75927 -1.47652 -1.00935
C   0.15523  3.04549  2.22612
C   0.06656  2.73475 -0.17934
C  -3.16978  2.05212 -1.65168
C  -3.84607 -1.71718 -0.14210
C  -2.58907 -2.29644 -2.14496
C   0.17964  4.43358  2.05150
C   0.15782  4.97924  0.75839
C  -3.21509  1.72035  0.75955
C   0.10676  4.12426 -0.35280
C  -1.09259 -1.60341  2.90761
C  -1.09167 -4.03283  2.93913
C  -0.73429 -2.84357  0.84820
C  -1.22484 -2.80814  3.60950
C  -3.47747 -3.35237 -2.39917
C  -4.10027  3.09260 -1.52557
C  -4.58249  3.45492 -0.25916
C  -4.54548 -3.59309 -1.52369
C  -4.13685  2.76926  0.88113
C  -4.72904 -2.77349 -0.39741
C  -0.84219 -4.04410  1.55735
H   0.21806  5.09088  2.92639
H   0.17803  2.62876  3.24026
H   0.03424  2.08528 -1.05921
H   0.09127  4.54153 -1.36511
H  -5.56905 -2.95521  0.28140
H  -4.00736 -1.07556  0.73028
H  -1.76015 -2.09966 -2.83510
H  -3.33946 -3.98084 -3.28541
H  -5.24266 -4.41403 -1.72196
H  -2.78922  1.77794 -2.64233
H  -4.44445  3.62460 -2.41877
H  -5.30516  4.27154 -0.15999
H  -4.51145  3.04940  1.87144
H  -2.87716  1.19168  1.65712
H  -0.54565 -2.87252 -0.22812
H  -0.73780 -4.99599  1.02659
H  -1.43883 -2.78816  4.68311
H  -1.22600 -0.65469  3.43825
Si  2.36295  0.04408  0.84172
C   2.41201 -1.58324  1.77087
H   2.24754 -2.45216  1.11357
H   3.41991 -1.66562  2.21320
H   1.66851 -1.62510  2.58393
C   3.10496  1.51209  1.74243
H   4.18943  1.33112  1.83185
H   2.93227  2.46657  1.22044
H   2.68297  1.59659  2.75825
H   0.34995  0.46606  2.43176
C   2.26125  0.07221 -1.02016
C   1.82205 -1.06021 -1.74590
C   2.69450  1.20697 -1.74738
C   1.82963 -1.06578 -3.14787
C   2.69942  1.20299 -3.14910
C   2.26944  0.06588 -3.85147
H   1.48729 -1.95772 -1.21353
H   3.04136  2.10102 -1.21782
H   1.49365 -1.95458 -3.69265
H   3.04317  2.08771 -3.69554
H   2.27681  0.06243 -4.94661
H  -1.19067 -4.97473  3.48831
H   0.18075  6.06486  0.61809
C   5.77412 -0.91071 -0.15567
O   4.83167 -0.53157  0.54650
C   7.17149 -0.95826  0.42019
C   5.59696 -1.34674 -1.59132
H   7.14570 -0.82081  1.51097
H   6.41402 -0.95743 -2.22279
H   7.77110 -0.14648 -0.03422
H   7.67432 -1.90627  0.16002
H   4.61996 -1.03858 -1.98809
H   5.66893 -2.45091 -1.62836
 
48
IVH,Z
P  -0.49145  0.60704 -1.08270
C   1.24311 -1.81507  0.93191
C   1.33771  0.64463 -1.32220
C  -0.94043 -0.95623 -0.19750
C  -2.38904 -1.29179 -0.35934
C  -0.13829 -1.87269  0.43683
C  -0.85571  1.94620  0.13680
C   1.84472 -0.64092  1.44315
C   1.99013 -3.01869  0.98380
C   1.91468 -0.38017 -2.10561
C  -1.18126  1.70356  1.48767
C  -0.89306  3.27636 -0.34065
C   3.14758 -0.66633  1.95371
C   3.88303 -1.86161  1.96870
C   2.15255  1.71900 -0.91012
C   3.29621 -3.04114  1.48379
C  -3.09511 -1.88576  0.71554
C  -5.13321 -1.98340 -0.60562
C  -3.10127 -1.03902 -1.55617
C  -4.44652 -2.23130  0.59260
C  -1.20987  4.33647  0.51901
C   3.27440 -0.34697 -2.43604
C   4.07858  0.72545 -2.01742
C  -1.52557  4.08313  1.86335
C   3.51056  1.75938 -1.26043
C  -1.51737  2.76497  2.34179
C  -4.45335 -1.38458 -1.67686
H   3.59033  0.25458  2.34839
H   1.27262  0.29027  1.46468
H   1.53248 -3.94436  0.61528
H   3.85675 -3.98238  1.50212
H  -1.77139  2.55872  3.38754
H  -1.17635  0.67715  1.86995
H  -0.67733  3.47880 -1.39655
H  -1.22581  5.36229  0.13425
H  -1.78564  4.91040  2.53272
H   1.29354 -1.21444 -2.45242
H   3.70735 -1.15915 -3.03060
H   5.14062  0.75510 -2.28415
H   4.12844  2.60225 -0.93041
H   1.72696  2.52703 -0.30549
H  -2.57755 -0.57854 -2.40021
H  -4.97795 -1.18867 -2.61869
H  -4.96962 -2.68352  1.44267
H  -2.57583 -2.05416  1.66547
H  -0.61023 -2.85378  0.60465
H  -6.19207 -2.24774 -0.70085
H   4.90298 -1.87648  2.36822
 
78
TS(IV-II)H,Z
P   3.19373  0.56337 -1.06008
C   0.58221 -1.16293  0.56667
C   3.13867 -1.24214 -1.37786
C   1.48757  1.11987 -0.42242
C   1.22677  2.57388 -0.55928
C   0.73734  0.16409  0.08858
C   4.29892  0.76336  0.39076
C   0.99052 -1.48016  1.89682
C   0.03482 -2.18520 -0.26076
C   2.65761 -1.64415 -2.64628
C   3.89480  1.33491  1.61540
C   5.66071  0.42441  0.20610
C   0.88948 -2.78982  2.36271
C   0.37218 -3.79678  1.52497
C   3.63779 -2.21805 -0.48734
C  -0.05159 -3.49351  0.22033
C   0.65390  3.28911  0.51701
C   0.73729  5.34043 -0.78285
C   1.57422  3.26689 -1.73879
C   0.41229  4.66360  0.40335
C   6.58644  0.63066  1.23593
C   2.65824 -2.99746 -3.00725
C   3.15830 -3.96050 -2.11608
C   6.17363  1.19177  2.45486
C   3.64819 -3.56910 -0.86005
C   4.82941  1.54528  2.63989
C   1.31843  4.63943 -1.85068
H   1.21663 -3.03513  3.37802
H   1.39849 -0.69022  2.53404
H  -0.28974 -1.93866 -1.27356
H  -0.44662 -4.28492 -0.42405
H   4.50379  1.98921  3.58658
H   2.85012  1.62118  1.77184
H   5.99866 -0.00077 -0.74611
H   7.63602  0.35940  1.08208
H   6.90061  1.35825  3.25636
H   2.29947 -0.89004 -3.35717
H   2.28998 -3.29872 -3.99356
H   3.17835 -5.01621 -2.40668
H   4.04631 -4.31932 -0.16874
H   4.02804 -1.91822  0.49033
H   2.03683  2.72355 -2.56923
H   1.57941  5.16451 -2.77509
H  -0.01940  5.21091  1.24786
H   0.42561  2.76519  1.45106
H   0.54999  6.41559 -0.86956
H   0.29985 -4.82515  1.89467
H  -0.79915  0.68634  0.07634
Si -3.84595 -1.33963  0.40414
C  -3.60456 -1.80878  2.21249
H  -3.59971 -0.93756  2.89073
H  -4.41573 -2.48419  2.54241
H  -2.64801 -2.34631  2.34322
C  -3.89868 -2.86017 -0.69625
H  -3.00087 -3.48865 -0.56218
H  -4.78326 -3.47473 -0.44828
H  -3.96882 -2.58540 -1.76365
C  -1.99038  0.80664 -0.04960
O  -2.45375 -0.49193 -0.18319
C  -2.16728  1.59373 -1.34775
C  -2.45723  1.52721  1.21339
H  -1.77639  1.01892 -2.20290
H  -2.16746  0.97225  2.12088
H  -1.65522  2.56778 -1.29931
H  -3.24685  1.76688 -1.51060
H  -3.55926  1.61523  1.19335
H  -2.03363  2.54233  1.26385
C  -5.37197 -0.26125  0.14819
C  -6.14914  0.20479  1.23529
C  -5.79661  0.07919 -1.16006
C  -7.30059  0.97865  1.02654
C  -6.94449  0.85507 -1.37241
C  -7.69839  1.30653 -0.27779
H  -5.86068 -0.04391  2.26354
H  -5.22814 -0.27191 -2.03034
H  -7.89027  1.32284  1.88303
H  -7.25652  1.10308 -2.39273
H  -8.59797  1.90925 -0.44236

68
IIIH,E
P   1.69453  0.05776 -0.80064
C  -1.63810  1.11347  1.61450
C   2.93291 -1.16958 -0.22871
C   0.24789 -0.07032  0.26168
C  -0.04843 -1.43267  0.74030
C  -0.61138  1.07379  0.49833
C   2.43626  1.72355 -0.57465
C  -1.56418  2.17904  2.53700
C  -2.68496  0.17587  1.74595
C   3.36979 -1.25243  1.11123
C   2.59888  2.31981  0.69712
C   2.94899  2.37554 -1.71599
C  -2.49751  2.29361  3.57716
C  -3.52826  1.35130  3.70452
C   3.51014 -2.00697 -1.20559
C  -3.61836  0.29526  2.78460
C  -0.02189 -2.54639 -0.13578
C  -0.40941 -4.05018  1.73102
C  -0.25053 -1.65648  2.12717
C  -0.22330 -3.83943  0.35574
C   3.60721  3.60746 -1.58928
C   4.36580 -2.17105  1.46324
C   4.93748 -3.00402  0.48736
C   3.75540  4.19854 -0.32664
C   4.51121 -2.92077 -0.84533
C   3.25115  3.55393  0.81451
C  -0.40737 -2.95784  2.61326
H  -2.41871  3.12414  4.28633
H  -0.76636  2.92514  2.44183
H  -2.77270 -0.65185  1.03685
H  -4.42288 -0.44234  2.87348
H   3.37574  4.00902  1.80271
H   2.22338  1.82161  1.59740
H   2.83806  1.91787 -2.70487
H   4.00436  4.10445 -2.48024
H   4.26851  5.16073 -0.22882
H   2.93435 -0.60665  1.88027
H   4.69943 -2.23562  2.50415
H   5.71859 -3.71778  0.76881
H   4.95731 -3.56675 -1.60842
H   3.17785 -1.94327 -2.24754
H  -0.24429 -0.81374  2.82321
H  -0.53514 -3.11915  3.68849
H  -0.23140 -4.68678 -0.33704
H   0.11859 -2.38548 -1.20878
Si -1.72833  1.47447 -1.23381
C  -0.53272  2.05980 -2.56302
H   0.20239  1.29925 -2.87882
H  -1.14212  2.31494 -3.45120
H   0.01279  2.96683 -2.25077
C  -2.82357  2.90297 -0.68647
H  -3.37017  3.27055 -1.57548
H  -3.55965  2.61567  0.08178
H  -2.21938  3.73792 -0.28993
H  -0.03924  2.01895  0.45813
C  -2.69607 -0.02653 -1.80860
C  -2.11823 -0.95184 -2.71284
C  -4.04964 -0.21812 -1.43772
C  -2.85869 -2.02961 -3.21719
C  -4.79169 -1.29505 -1.94220
C  -4.19628 -2.20386 -2.82996
H  -1.08078 -0.82201 -3.04384
H  -4.53678  0.48562 -0.75348
H  -2.39624 -2.72905 -3.92190
H  -5.83915 -1.42097 -1.64851
H  -4.77753 -3.04236 -3.22801
H  -0.55476 -5.06485  2.11562
H  -4.26067  1.44202  4.51312

78
TS(III-IV)H,E
P   1.50321  0.70788 -1.06311
C  -0.39839  0.19076  2.71868
C   3.06680 -0.18915 -1.45336
C   0.84996 -0.07658  0.46986
C   1.21657 -1.50289  0.65760
C   0.03435  0.64029  1.36197
C   2.06036  2.39335 -0.54373
C  -0.35470  1.14106  3.76541
C  -0.86220 -1.11126  3.01740
C   4.20264 -0.18039 -0.61673
C   2.58705  2.70242  0.73036
C   2.01220  3.40491 -1.52693
C  -0.73751  0.79908  5.06935
C  -1.18915 -0.49815  5.35166
C   3.12622 -0.86026 -2.69207
C  -1.25294 -1.44795  4.31930
C   0.97132 -2.47782 -0.33428
C   2.10159 -4.15997  1.00965
C   1.92585 -1.87670  1.82452
C   1.39669 -3.79952 -0.14795
C   2.48331  4.69555 -1.24573
C   5.37002 -0.84612 -1.01030
C   5.41955 -1.51889 -2.24219
C   3.00011  4.99351  0.02312
C   4.29833 -1.52434 -3.08319
C   3.05014  3.99575  1.00937
C   2.37320 -3.19193  1.98941
H  -0.68393  1.54940  5.86507
H  -0.00480  2.15875  3.55425
H  -0.91616 -1.86561  2.22789
H  -1.60855 -2.46208  4.53059
H   3.46014  4.22278  1.99934
H   2.63789  1.93475  1.51000
H   1.61007  3.17830 -2.52119
H   2.44342  5.46915 -2.01968
H   3.36549  6.00167  0.24455
H   4.18197  0.35062  0.34019
H   6.24710 -0.83707 -0.35458
H   6.33660 -2.03367 -2.54746
H   4.33599 -2.04058 -4.04821
H   2.25232 -0.85812 -3.35316
H   2.13923 -1.12829  2.59399
H   2.93479 -3.46253  2.88960
H   1.18338 -4.54880 -0.91727
H   0.42607 -2.20264 -1.24204
Si -2.10742  0.84148  0.09016
C  -1.57398  2.36441 -0.85584
H  -0.72588  2.16538 -1.53268
H  -2.43366  2.71140 -1.45343
H  -1.28806  3.17177 -0.16020
C  -3.13676  1.12756  1.62783
H  -4.08245  1.59287  1.30110
H  -3.35814  0.19692  2.17426
H  -2.62723  1.81645  2.32082
H   0.10114  1.73604  1.27190
C  -2.20041 -0.78914 -0.80834
C  -1.84162 -0.86243 -2.17685
C  -2.69252 -1.95745 -0.17883
C  -1.97680 -2.06239 -2.88992
C  -2.82170 -3.15810 -0.89148
C  -2.46585 -3.21177 -2.24841
H  -1.46063  0.02449 -2.69420
H  -2.98992 -1.93267  0.87532
H  -1.70254 -2.10060 -3.94972
H  -3.20425 -4.05251 -0.38854
H  -2.57258 -4.14808 -2.80649
H   2.44405 -5.19090  1.14662
H  -1.49286 -0.76772  6.36837
C  -5.36376  1.04086 -1.67968
O  -4.34961  1.39511 -1.07074
C  -6.40078  2.06601 -2.08045
C  -5.62400 -0.39866 -2.05803
H  -6.01906  3.08495 -1.92124
H  -6.68099 -0.66474 -1.88460
H  -7.30783  1.91677 -1.46421
H  -6.70727  1.92611 -3.13216
H  -4.95643 -1.08263 -1.51581
H  -5.44304 -0.51105 -3.14412

48
IVH,E
P   1.30259 -0.08148 -1.10502
C  -2.47340  1.21711  0.36727
C   2.21489 -1.08810  0.15605
C  -0.44348 -0.12847 -0.47393
C  -1.07624 -1.46746 -0.65118
C  -1.05591  0.98068  0.03777
C   1.86024  1.64743 -0.74212
C  -2.77883  2.23635  1.30283
C  -3.55507  0.52992 -0.23673
C   1.76014 -1.29015  1.47570
C   2.56942  2.02710  0.41619
C   1.59458  2.62613 -1.72626
C  -4.10200  2.53209  1.65136
C  -5.15969  1.82923  1.05526
C   3.42634 -1.69020 -0.24553
C  -4.87734  0.83503  0.10394
C  -1.00389 -2.15770 -1.88278
C  -2.21656 -4.04508 -0.94235
C  -1.71660 -2.10572  0.43690
C  -1.57566 -3.42985 -2.02724
C   2.00483  3.95351 -1.54550
C   2.50348 -2.07113  2.37308
C   3.71259 -2.65535  1.96604
C   2.70824  4.32044 -0.38721
C   4.17456 -2.46103  0.65525
C   2.99231  3.35414  0.58882
C  -2.28130 -3.37788  0.29161
H  -4.30853  3.31918  2.38515
H  -1.95687  2.79697  1.76357
H  -3.35575 -0.23485 -0.99216
H  -5.69740  0.29562 -0.38316
H   3.54623  3.63306  1.49232
H   2.79549  1.28066  1.18489
H   1.06262  2.34013 -2.64162
H   1.78519  4.70116 -2.31580
H   3.03943  5.35568 -0.24968
H   0.81961 -0.83075  1.79953
H   2.13701 -2.22340  3.39458
H   4.29138 -3.26597  2.66786
H   5.11508 -2.91965  0.33015
H   3.78033 -1.55415 -1.27433
H  -1.76829 -1.59086  1.40201
H  -2.77054 -3.85458  1.14834
H  -1.51758 -3.94257 -2.99383
H  -0.50176 -1.68273 -2.73239
H  -0.41351  1.85273  0.22114
H  -2.65794 -5.04144 -1.05443
H  -6.19699  2.06173  1.31991

78
TS(IV-I)H,E
P  -1.79201 -1.31711 -0.16109
C   0.23889  2.40041 -0.00202
C  -3.22237 -1.58487 -1.28236
C  -1.72326  0.59608 -0.11036
C  -2.99996  1.41326 -0.15758
C  -0.63537  1.31187 -0.07187
C  -2.44253 -1.65774  1.53093
C   0.58923  2.96209  1.26558
C   0.74661  2.99384 -1.19968
C  -2.90564 -2.08058 -2.56809
C  -1.86333 -1.02239  2.65374
C  -3.36866 -2.70374  1.74574
C   1.36915  4.11375  1.31989
C   1.82658  4.71061  0.12870
C  -4.57496 -1.33291 -0.95458
C   1.52119  4.14787 -1.12505
C  -3.47030  1.89235 -1.39645
C  -5.39020  2.87854 -0.27675
C  -3.71657  1.68308  1.02545
C  -4.66756  2.61889 -1.45077
C  -3.72092 -3.08211  3.04897
C  -3.91834 -2.32207 -3.50632
C  -5.25709 -2.07249 -3.16889
C  -3.15754 -2.42921  4.15493
C  -5.58301 -1.57890 -1.89473
C  -2.22513 -1.39938  3.95325
C  -4.91365  2.40952  0.95744
H   1.62034  4.55956  2.28719
H   0.21280  2.49521  2.18015
H   0.49718  2.54525 -2.16510
H   1.89335  4.61691 -2.04083
H  -1.77507 -0.89031  4.81219
H  -1.12396 -0.22567  2.51174
H  -3.81057 -3.23210  0.89492
H  -4.44037 -3.89407  3.19813
H  -3.43880 -2.72503  5.17076
H  -1.86058 -2.28724 -2.82701
H  -3.66333 -2.71294 -4.49676
H  -6.05019 -2.26629 -3.89882
H  -6.62836 -1.38414 -1.63321
H  -4.83832 -0.94679  0.03497
H  -3.34545  1.31940  1.98813
H  -5.47191  2.61455  1.87683
H  -5.03330  2.98498 -2.41563
H  -2.90820  1.68407 -2.31223
H  -6.32142  3.45247 -0.32181
H   2.43114  5.62240  0.17907
H   0.73925 -0.02478 -0.18395
Si  4.30997  0.64541  0.37388
C   4.33922  0.78512  2.25541
H   3.98049 -0.12588  2.76576
H   5.36870  0.98212  2.60818
H   3.70721  1.62896  2.58757
C   4.93342  2.23490 -0.41258
H   4.33766  3.10279 -0.07817
H   5.98662  2.41415 -0.12947
H   4.88267  2.19285 -1.51513
C   1.77287 -0.52479 -0.26452
O   2.68785  0.54012 -0.19213
C   1.81581 -1.18821 -1.64383
C   1.86769 -1.51187  0.90074
H   1.72547 -0.42949 -2.43929
H   1.77011 -0.99492  1.87007
H   0.99598 -1.91855 -1.74684
H   2.78062 -1.71019 -1.77253
H   2.84284 -2.03147  0.87463
H   1.06941 -2.26867  0.82536
C   5.31149 -0.84204 -0.21895
C   5.79887 -1.82051  0.68001
C   5.62986 -0.99376 -1.59122
C   6.56742 -2.90458  0.23026
C   6.39617 -2.07594 -2.04549
C   6.86559 -3.03469 -1.13400
H   5.58559 -1.73565  1.75228
H   5.27967 -0.25248 -2.32029
H   6.93794 -3.64627  0.94613
H   6.63335 -2.16997 -3.11084
H   7.46727 -3.87922 -1.48677
 
57
TS(II-III)O
P  -0.39381  1.19622  1.18999
C  -0.56475 -1.61577 -0.96200
C  -1.87053  0.12047  1.40122
C   0.93616  0.20093  0.26052
C   2.31214  0.74672  0.37207
C   0.49112 -0.86454 -0.37108
C  -0.89798  2.47028 -0.03407
C  -1.14312 -1.15646 -2.17738
C  -1.04157 -2.81787 -0.37253
C  -1.88427 -0.70993  2.54534
C  -0.29663  2.63495 -1.29904
C  -1.87772  3.39980  0.38773
C  -2.18067 -1.87730 -2.77288
C  -2.64549 -3.06172 -2.17749
C  -3.00508  0.15911  0.56320
C  -2.07659 -3.52941 -0.97873
C   3.17234  0.73874 -0.75187
C   4.91409  1.82027  0.55622
C   2.76840  1.31538  1.58210
C   4.46200  1.27340 -0.65609
C  -2.26285  4.45151 -0.45252
C  -3.00080 -1.50731  2.82913
C  -4.12435 -1.46453  1.98840
C  -1.66466  4.60350 -1.71352
C  -4.12595 -0.62850  0.86095
C  -0.68019  3.69711 -2.13153
C   4.06501  1.83915  1.67258
H  -2.62631 -1.51997 -3.70650
H  -0.77019 -0.23572 -2.63460
H  -0.60203 -3.17228  0.56432
H  -2.44844 -4.45032 -0.51903
H  -0.20508  3.81536 -3.11114
H   0.47823  1.93969 -1.63742
H  -2.34170  3.30119  1.37611
H  -3.02703  5.16010 -0.11664
H  -1.96195  5.43102 -2.36577
H  -1.02381 -0.71461  3.22554
H  -3.00442 -2.14349  3.72056
H  -5.00539 -2.07185  2.22119
H  -5.00665 -0.58555  0.21150
H  -3.01546  0.81361 -0.31420
H   2.10218  1.34383  2.45070
H   4.40886  2.27081  2.61807
H   5.11374  1.27531 -1.53604
H   2.81748  0.32617 -1.70119
H   5.92229  2.24147  0.62580
C   2.79173 -2.69081 -0.19136
O   2.05089 -2.03146 -0.94158
C   3.80482 -3.60898 -0.82132
C   2.74337 -2.59027  1.30762
H   3.82050 -3.48368 -1.91301
H   1.75259 -2.26610  1.65887
H   3.54636 -4.65459 -0.56852
H   4.80471 -3.41599 -0.39260
H   3.47786 -1.81877  1.61168
H   3.04141 -3.53800  1.78352
H  -3.45563 -3.62658 -2.65053
 
57
IIIO
P  -0.04952  1.05364  1.04860
C  -1.16010 -1.74059 -0.82664
C  -1.86542  0.83621  1.11054
C   0.78939 -0.33905  0.19280
C   2.27250 -0.17548  0.19789
C   0.18080 -1.47392 -0.29771
C   0.27208  2.52940  0.00750
C  -1.84830 -0.75707 -1.57560
C  -1.76581 -3.00877 -0.64889
C  -2.38972 -0.16285  1.96192
C   0.59532  2.46746 -1.36480
C   0.20556  3.78865  0.64489
C  -3.10968 -1.03116 -2.11239
C  -3.70351 -2.28855 -1.92033
C  -2.75186  1.72566  0.46585
C  -3.02692 -3.27744 -1.18921
C   3.02228 -0.51118 -0.95795
C   5.07929  0.21450  0.12027
C   2.96236  0.36927  1.30935
C   4.40784 -0.31815 -0.99318
C   0.43437  4.96277 -0.08448
C  -3.77274 -0.29686  2.12795
C  -4.64874  0.58590  1.47514
C   0.75404  4.89253 -1.44926
C  -4.13542  1.59980  0.65327
C   0.83837  3.64505 -2.08589
C   4.35102  0.56041  1.26713
H  -3.62760 -0.26294 -2.69505
H  -1.37652  0.21340 -1.75240
H  -1.25175 -3.78869 -0.07752
H  -3.48418 -4.26077 -1.04014
H   1.09091  3.58732 -3.14992
H   0.66320  1.49872 -1.87129
H  -0.02523  3.84886  1.71471
H   0.37457  5.93404  0.41741
H   0.94198  5.81033 -2.01596
H  -1.71221 -0.83230  2.50529
H  -4.16908 -1.07943  2.78337
H  -5.72996  0.49061  1.61922
H  -4.81473  2.29820  0.15321
H  -2.35954  2.51859 -0.17911
H   2.40070  0.64015  2.20970
H   4.86343  0.98536  2.13641
H   4.96513 -0.56555 -1.90291
H   2.50495 -0.89496 -1.84417
H   6.16252  0.36933  0.08718
C   1.73440 -3.25890  0.36239
O   1.00434 -2.65574 -0.51418
C   2.55813 -4.37203 -0.17767
C   1.76134 -2.88365  1.79459
H   2.34655 -4.54439 -1.24230
H   0.81884 -2.40004  2.09984
H   2.38536 -5.29228  0.40945
H   3.62866 -4.11648 -0.04902
H   2.57021 -2.14006  1.95732
H   1.98518 -3.76654  2.41423
H  -4.68870 -2.50078 -2.34799
 
78
TS(III-IV)O
P  -2.73672  0.16786 -1.09589
C   0.04418  1.75834  0.01587
C  -3.31855  1.67593 -0.18758
C  -1.30596 -0.46048 -0.05597
C  -1.32362 -1.90876  0.31463
C  -0.24367  0.33176  0.26102
C  -4.08831 -1.04269 -0.72413
C   0.64191  2.54760  1.02787
C  -0.26211  2.35864 -1.22599
C  -4.06619  2.59816 -0.95021
C  -4.67216 -1.21834  0.54792
C  -4.59362 -1.77445 -1.81878
C   0.89932  3.90609  0.80739
C   0.58053  4.49566 -0.42663
C  -3.11749  1.92792  1.18502
C   0.00486  3.71631 -1.44192
C  -1.26550 -2.31183  1.66752
C  -1.39964 -4.65036  1.00914
C  -1.43490 -2.90409 -0.68334
C  -1.30473 -3.67102  2.00949
C  -5.65343 -2.67736 -1.64371
C  -4.61576  3.73938 -0.34908
C  -4.41326  3.98016  1.01758
C  -6.21868 -2.85378 -0.37343
C  -3.66131  3.07437  1.78143
C  -5.72744 -2.12247  0.72092
C  -1.46480 -4.26211 -0.33743
H   1.33813  4.51204  1.60735
H   0.87668  2.09721  1.99752
H  -0.71153  1.75778 -2.02436
H  -0.24093  4.16794 -2.40847
H  -6.17488 -2.25278  1.71214
H  -4.31029 -0.64024  1.40460
H  -4.15823 -1.62853 -2.81429
H  -6.04076 -3.23693 -2.50181
H  -7.04858 -3.55484 -0.23470
H  -4.22256  2.41749 -2.02022
H  -5.19908  4.44359 -0.95180
H  -4.83887  4.87312  1.48734
H  -3.50080  3.25888  2.84926
H  -2.53135  1.23016  1.79305
H  -1.49894 -2.61004 -1.73682
H  -1.54975 -5.01895 -1.12425
H  -1.27232 -3.96474  3.06420
H  -1.20665 -1.55321  2.45499
H  -1.43413 -5.71104  1.27840
C   1.82862 -0.90576  0.58469
O   0.79783 -0.26554  1.08877
C   2.59453 -1.67761  1.61908
C   1.83104 -1.35371 -0.84583
H   2.59850 -1.14543  2.58203
H   1.41936 -0.58533 -1.51752
H   3.62009 -1.89325  1.28369
H   2.05930 -2.63762  1.75736
H   1.17672 -2.24585 -0.90660
H   2.84824 -1.63885 -1.15426
H   0.77644  5.55972 -0.59440
Si  4.27139  1.11886  0.06797
H   2.95226  0.31275  0.37944
C   4.60296  2.11144  1.63097
H   4.68886  1.47270  2.52746
H   5.55249  2.66791  1.52096
H   3.79611  2.84406  1.80465
C   3.85533  2.16250 -1.43792
H   3.02105  2.85094 -1.21765
H   4.73722  2.76667 -1.72228
H   3.57319  1.54857 -2.31105
C   5.55318 -0.21407 -0.26382
C   6.34608 -0.74500  0.78471
C   5.75765 -0.72062 -1.57207
C   7.30302 -1.73862  0.53591
C   6.71400 -1.71454 -1.82184
C   7.48659 -2.22564 -0.76752
H   6.22896 -0.36999  1.80848
H   5.17649 -0.32449 -2.41347
H   7.91213 -2.12853  1.35824
H   6.86320 -2.08540 -2.84139
H   8.23694 -2.99898 -0.96284
 
78
IVO
P  -2.70328  0.18813 -1.09370
C   0.07419  1.73649 -0.03736
C  -3.27956  1.67581 -0.14552
C  -1.27533 -0.46705 -0.06645
C  -1.31565 -1.91050  0.31932
C  -0.19388  0.30683  0.23862
C  -4.06559 -1.01954 -0.74715
C   0.62499  2.55491  0.97781
C  -0.20375  2.31202 -1.29722
C  -4.03902  2.61327 -0.87725
C  -4.64749 -1.22122  0.52182
C  -4.57932 -1.72222 -1.85666
C   0.86544  3.91513  0.74366
C   0.57699  4.47841 -0.51011
C  -3.06016  1.89964  1.22910
C   0.04653  3.67107 -1.52869
C  -1.25142 -2.30101  1.67531
C  -1.43308 -4.64365  1.04360
C  -1.45222 -2.91442 -0.66617
C  -1.31162 -3.65538  2.03227
C  -5.64473 -2.62199 -1.69988
C  -4.58220  3.74045 -0.24466
C  -4.36192  3.95250  1.12411
C  -6.20800 -2.82413 -0.43257
C  -3.59807  3.03188  1.85767
C  -5.70871 -2.12168  0.67688
C  -1.50271 -4.26816 -0.30627
H   1.26328  4.54383  1.54786
H   0.82864  2.12197  1.96262
H  -0.62337  1.69107 -2.09633
H  -0.17823  4.10257 -2.50962
H  -6.15392 -2.27230  1.66628
H  -4.27812 -0.66689  1.39092
H  -4.14488 -1.55631 -2.84949
H  -6.03775 -3.15925 -2.56966
H  -7.04209 -3.52290 -0.30775
H  -4.20968  2.45491 -1.94864
H  -5.17483  4.45630 -0.82429
H  -4.78303  4.83418  1.61871
H  -3.42397  3.19322  2.92724
H  -2.46479  1.18933  1.81328
H  -1.51842 -2.63078 -1.72233
H  -1.60685 -5.03150 -1.08458
H  -1.27260 -3.93868  3.08970
H  -1.16620 -1.53520  2.45296
H  -1.48353 -5.70078  1.32444
C   1.94624 -0.83692  0.52176
O   0.82969 -0.27580  1.05810
C   2.62319 -1.70905  1.56170
C   1.86188 -1.38464 -0.88977
H   2.65996 -1.19206  2.53345
H   1.44153 -0.64511 -1.58919
H   3.63800 -1.99411  1.24422
H   2.01392 -2.62256  1.67950
H   1.19732 -2.26653 -0.87851
H   2.86212 -1.69602 -1.23068
H   0.75760  5.54331 -0.68969
Si  4.20578  1.08540  0.08843
H   2.81496  0.14686  0.36766
C   4.35736  1.97882  1.72642
H   4.41266  1.28654  2.58401
H   5.28864  2.57741  1.71507
H   3.50888  2.66592  1.87826
C   3.68550  2.10909 -1.38540
H   2.80677  2.73273 -1.14929
H   4.52573  2.77858 -1.65418
H   3.45366  1.48978 -2.26845
C   5.50885 -0.20066 -0.24327
C   6.30614 -0.71844  0.81019
C   5.75127 -0.66610 -1.56158
C   7.30819 -1.66232  0.55358
C   6.75306 -1.61106 -1.81560
C   7.53043 -2.11038 -0.75843
H   6.15323 -0.37501  1.83979
H   5.16259 -0.27971 -2.40163
H   7.92056 -2.04623  1.37594
H   6.93279 -1.95503 -2.83934
H   8.31521 -2.84746 -0.95824
 
78
TS(IV-V)O
P  -2.72954  0.49323 -0.83573
C  -0.00252  1.87895 -0.79728
C  -3.22138  1.47138  0.66287
C  -1.12358 -0.33142 -0.28047
C  -1.09230 -1.73427  0.22120
C  -0.00526  0.43293 -0.40364
C  -3.95978 -0.89204 -0.80963
C   0.05053  2.87985  0.19759
C  -0.02997  2.27270 -2.15309
C  -4.15270  2.50881  0.44047
C  -4.53320 -1.43197  0.36048
C  -4.37643 -1.38473 -2.06518
C   0.10712  4.23661 -0.15429
C   0.10064  4.61376 -1.50548
C  -2.74146  1.26086  1.97189
C   0.02359  3.62939 -2.50297
C  -0.72963 -2.00200  1.56072
C  -1.04636 -4.38771  1.21255
C  -1.43838 -2.82341 -0.60971
C  -0.71225 -3.31437  2.05243
C  -5.32685 -2.41311 -2.14981
C  -4.60544  3.30318  1.50296
C  -4.12246  3.08398  2.80194
C  -5.88205 -2.94997 -0.97919
C  -3.18819  2.06318  3.03304
C  -5.48668 -2.45512  0.27409
C  -1.40691 -4.13699 -0.12010
H   0.13766  5.00088  0.62958
H   0.01472  2.59212  1.25376
H  -0.11936  1.51281 -2.93594
H  -0.00675  3.91887 -3.55870
H  -5.92741 -2.86572  1.18903
H  -4.23951 -1.04630  1.34228
H  -3.95872 -0.94942 -2.98113
H  -5.64377 -2.78479 -3.13030
H  -6.63169 -3.74607 -1.04245
H  -4.52332  2.69488 -0.57441
H  -5.33191  4.10081  1.31382
H  -4.47265  3.70715  3.63167
H  -2.81174  1.88395  4.04646
H  -2.01974  0.46155  2.16719
H  -1.73866 -2.64064 -1.64617
H  -1.67699 -4.96686 -0.78166
H  -0.43786 -3.49951  3.09674
H  -0.45621 -1.17074  2.21938
H  -1.03410 -5.41306  1.59666
C   2.04147 -0.96958 -0.85650
O   1.28260 -0.03441 -0.03969
C   2.23967 -2.30922 -0.15789
C   1.59386 -1.07366 -2.30741
H   2.52126 -2.16603  0.89793
H   1.55221 -0.08648 -2.79276
H   3.04130 -2.87536 -0.66354
H   1.31246 -2.90287 -0.19145
H   0.59519 -1.53828 -2.35711
H   2.29883 -1.71542 -2.86162
H   0.13706  5.67299 -1.78083
Si  3.83645  0.92221  0.35691
H   3.07836 -0.47521 -0.88270
C   3.07772  1.12980  2.04022
H   2.79838  0.16347  2.49213
H   3.83030  1.61171  2.69508
H   2.18275  1.76736  1.98417
C   3.62195  2.25596 -0.91484
H   2.55624  2.49763 -1.06468
H   4.12073  3.16047 -0.51161
H   4.08921  2.01040 -1.88203
C   5.37259 -0.09838  0.30112
C   5.76185 -0.86906  1.42962
C   6.20638 -0.10743 -0.84954
C   6.94852 -1.60960  1.41052
C   7.39215 -0.84819 -0.86290
C   7.76230 -1.59930  0.26575
H   5.13959 -0.88448  2.33132
H   5.93208  0.47291 -1.73778
H   7.24213 -2.19467  2.28781
H   8.03164 -0.84117 -1.75127
H   8.69082 -2.17964  0.25255
 
78
VO
P  -2.49713  0.63087 -0.42671
C   0.13615  2.29453 -0.83303
C  -3.01179  0.83483  1.34255
C  -0.72257 -0.05706 -0.30894
C  -0.44938 -1.48214  0.03592
C   0.26307  0.83707 -0.61555
C  -3.50372 -0.82219 -0.96669
C  -0.64834  3.06537  0.05909
C   0.74061  2.95354 -1.93046
C  -4.04716  1.77316  1.55578
C  -4.12059 -1.74576 -0.09698
C  -3.72803 -0.93563 -2.35818
C  -0.84098  4.43618 -0.15353
C  -0.25205  5.06836 -1.25750
C  -2.46659  0.16078  2.45571
C   0.54240  4.32258 -2.14290
C   0.32126 -1.78802  1.18306
C   0.07861 -4.17147  0.77597
C  -0.95350 -2.55899 -0.73011
C   0.57810 -3.11447  1.55169
C  -4.52113 -1.97140 -2.87069
C  -4.53482  2.01876  2.84671
C  -3.98253  1.34565  3.94707
C  -5.12082 -2.89187 -1.99643
C  -2.94728  0.42038  3.74873
C  -4.92532 -2.77218 -0.61171
C  -0.68420 -3.88621 -0.36545
H  -1.45059  5.01065  0.55119
H  -1.08432  2.59003  0.94293
H   1.36189  2.39531 -2.63639
H   1.00559  4.80851 -3.00776
H  -5.40438 -3.48073  0.07248
H  -3.97782 -1.65839  0.98481
H  -3.28653 -0.19753 -3.03912
H  -4.68822 -2.04891 -3.95040
H  -5.75273 -3.69331 -2.39372
H  -4.47208  2.31354  0.70142
H  -5.34310  2.74305  2.99363
H  -4.35794  1.54227  4.95680
H  -2.51589 -0.11128  4.60396
H  -1.67423 -0.58003  2.31750
H  -1.54881 -2.36195 -1.62460
H  -1.08044 -4.70156 -0.97950
H   1.16854 -3.32329  2.45016
H   0.70541 -0.97135  1.80188
H   0.27854 -5.20909  1.06217
C   2.08345 -0.47100 -2.04101
O   1.65103  0.35095 -0.76569
C   2.45143 -1.89272 -1.65496
C   1.01552 -0.39225 -3.11521
H   3.16255 -1.92702 -0.81944
H   0.71943  0.63739 -3.36266
H   2.94335 -2.34571 -2.53486
H   1.56289 -2.49104 -1.40796
H   0.12126 -0.97142 -2.84145
H   1.44858 -0.84631 -4.02389
H  -0.40471  6.13927 -1.42597
Si  3.02204  1.13499  0.25776
H   2.97790  0.09987 -2.34264
C   2.17960  1.76917  1.80190
H   1.52336  1.02738  2.28710
H   2.98224  2.02492  2.51941
H   1.59075  2.67971  1.60737
C   3.80616  2.48661 -0.77831
H   3.14968  3.36641 -0.86891
H   4.73128  2.79797 -0.25690
H   4.09779  2.16411 -1.79321
C   4.26193 -0.21655  0.62494
C   4.11287 -1.05775  1.75486
C   5.42762 -0.36573 -0.16677
C   5.08061 -2.02045  2.07048
C   6.39520 -1.32988  0.14654
C   6.22052 -2.16064  1.26382
H   3.23599 -0.95858  2.40414
H   5.59129  0.27963 -1.03791
H   4.95004 -2.65846  2.95081
H   7.28997 -1.42859 -0.47684
H   6.97803 -2.91156  1.51172
 
78
TS(V-II)O
P  -2.75601  0.94012  0.23273
C   0.13897  2.47136  0.09603
C  -3.34044 -0.09509  1.63535
C  -0.96709  0.09334 -0.09169
C  -0.85540 -1.37788 -0.16366
C  -0.12225  1.08513 -0.10562
C  -3.64022  0.32476 -1.26208
C   0.06299  2.99757  1.41677
C   0.36431  3.35890 -0.99083
C  -3.57713  0.62400  2.83109
C  -4.84623 -0.40674 -1.20500
C  -3.17771  0.78144 -2.51989
C   0.21627  4.36779  1.63623
C   0.45200  5.23090  0.55263
C  -3.56939 -1.49127  1.61808
C   0.51946  4.72538 -0.75845
C  -0.25666 -2.07730  0.90621
C  -0.68698 -4.18944 -0.21989
C  -1.38293 -2.09965 -1.25626
C  -0.17364 -3.47492  0.87347
C  -3.87964  0.47789 -3.69153
C  -4.04250 -0.03216  3.97878
C  -4.26989 -1.41566  3.94753
C  -5.07170 -0.26332 -3.62509
C  -4.03303 -2.14170  2.76827
C  -5.55529 -0.69327 -2.38176
C  -1.28899 -3.49849 -1.28235
H   0.14604  4.76791  2.65248
H  -0.14462  2.32304  2.25205
H   0.40440  2.96407 -2.00812
H   0.68719  5.40516 -1.59950
H  -6.49280 -1.25601 -2.32188
H  -5.24592 -0.73915 -0.24263
H  -2.26113  1.38064 -2.58024
H  -3.50495  0.83069 -4.65819
H  -5.62655 -0.49356 -4.54042
H  -3.40820  1.70713  2.85083
H  -4.23217  0.53746  4.89442
H  -4.63440 -1.93102  4.84244
H  -4.21096 -3.22196  2.74519
H  -3.38828 -2.06995  0.70765
H  -1.85557 -1.56839 -2.08633
H  -1.68982 -4.04898 -2.13967
H   0.29160 -4.00838  1.70905
H   0.13004 -1.52156  1.76435
H  -0.62006 -5.28200 -0.24277
C   2.28349 -0.21112 -1.85940
O   1.90159  0.26477 -0.51031
C   2.25266 -1.73620 -1.91354
C   1.41400  0.44232 -2.92926
H   2.90785 -2.16898 -1.14205
H   1.54481  1.53612 -2.94104
H   2.61908 -2.07295 -2.89933
H   1.23079 -2.12113 -1.77235
H   0.34730  0.20214 -2.78198
H   1.71392  0.06067 -3.92004
H   0.57501  6.30460  0.72872
Si  3.19469  0.64995  0.61736
H   3.32610  0.12712 -2.01583
C   2.50239  0.38706  2.34511
H   2.26734 -0.67478  2.53345
H   3.26794  0.69193  3.08251
H   1.59492  0.97891  2.54541
C   3.73239  2.43091  0.32054
H   2.93666  3.14842  0.58460
H   4.61737  2.66443  0.94077
H   4.00861  2.61017 -0.73433
C   4.65089 -0.51484  0.32915
C   4.70021 -1.79521  0.93258
C   5.75877 -0.11659 -0.45722
C   5.80298 -2.64184  0.75378
C   6.86311 -0.96135 -0.64092
C   6.88608 -2.22640 -0.03584
H   3.86765 -2.14208  1.55630
H   5.77057  0.87265 -0.93043
H   5.82024 -3.62598  1.23426
H   7.70933 -0.62924 -1.25179
H   7.74911 -2.88621 -0.17488

57
TS(II-III)P
P   0.75895  0.54709  0.10236
C  -2.26787 -1.64000 -0.47296
C  -0.13471  0.53119  1.69387
C   0.38802 -1.84170 -0.54568
C   1.68902 -2.46250 -0.61321
C  -0.85410 -1.73695 -0.51909
C  -0.28213  1.45301 -1.10678
C  -2.96355 -2.07117  0.69072
C  -3.00749 -1.15714 -1.58649
C   0.65142  0.16736  2.81395
C  -0.20821  1.04922 -2.46109
C  -1.00389  2.62565 -0.78143
C  -4.35865 -2.02078  0.72950
C  -5.07962 -1.53602 -0.37505
C  -1.50761  0.80992  1.87701
C  -4.40202 -1.10460 -1.52818
C   1.95544 -3.58457  0.20898
C   4.18421 -3.76530 -0.74496
C   2.69372 -1.99761 -1.49418
C   3.19650 -4.22733  0.13834
C  -1.65610  3.35417 -1.78542
C   0.08396  0.11256  4.09174
C  -1.27788  0.40840  4.26580
C  -1.59564  2.93048 -3.12180
C  -2.07043  0.75008  3.15923
C  -0.86760  1.77843 -3.45875
C   3.92838 -2.65159 -1.56135
H  -4.88962 -2.36380  1.62327
H  -2.39526 -2.44826  1.54567
H  -2.47655 -0.83612 -2.48641
H  -4.96736 -0.73489 -2.38957
H  -0.80752  1.45039 -4.50174
H   0.35841  0.15180 -2.73379
H  -1.03266  2.98415  0.25150
H  -2.21038  4.26103 -1.52177
H  -2.10770  3.50305 -3.90214
H   1.71353 -0.07046  2.68006
H   0.70202 -0.16234  4.95263
H  -1.72299  0.36673  5.26544
H  -3.13494  0.96880  3.29330
H  -2.13992  1.06245  1.02138
H   2.49522 -1.13098 -2.13286
H   4.69486 -2.29432 -2.25688
H   3.39136 -5.09693  0.77432
H   1.18124 -3.94672  0.89190
H   5.15228 -4.27367 -0.79951
H  -6.17344 -1.50072 -0.33987
C   2.72609  2.95478  0.47335
O   1.59008  2.51609  0.73214
C   3.68119  2.24122 -0.44367
C   3.14516  4.26308  1.08431
H   3.49438  1.15566 -0.44185
H   2.30222  4.74168  1.60226
H   4.72933  2.46413 -0.18891
H   3.50300  2.61775 -1.47026
H   3.55800  4.93116  0.30729
H   3.96405  4.07176  1.80393
 
33
IIIP
P   0.04375  0.32393 -0.98548
C   1.50120 -0.55401 -0.35702
C  -1.41758 -0.54732 -0.34970
C   2.75346 -0.01018 -0.74166
C  -2.38310 -0.89853 -1.32275
C  -1.65190 -0.85574  1.01286
C   1.46584 -1.76662  0.37111
C  -2.82715 -1.51803  1.38300
C   3.94312 -0.63915 -0.36234
C   3.89640 -1.83459  0.37401
C  -3.76759 -1.89050  0.40613
C   2.66121 -2.40004  0.73017
C  -3.54521 -1.58418 -0.94427
H  -4.28142 -1.86809 -1.70283
H  -2.21951 -0.64249 -2.37615
H  -0.92513 -0.56450  1.77796
H  -3.01224 -1.74882  2.43716
H  -4.68161 -2.41507  0.70310
H   2.79195  0.90527 -1.34465
H   4.90654 -0.20952 -0.65445
H   4.82733 -2.33628  0.65784
H   2.62973 -3.34267  1.28581
H   0.50859 -2.22395  0.63718
C  -0.13754  2.87454  0.36288
O   0.04244  1.62877  0.46413
C  -0.37207  3.57148 -0.93631
C  -0.10702  3.65764  1.63512
H  -0.60288  2.87497 -1.75483
H   0.33766  3.07097  2.45139
H   0.55172  4.13004 -1.18848
H  -1.16753  4.32768 -0.82029
H  -1.15357  3.90938  1.90027
H   0.42228  4.61526  1.49277
 
54
TS(III-IV)P
P  -1.76615  0.00138  0.71780
C  -2.71168  1.45817  0.15826
C  -2.81996 -1.44684  0.33259
C  -2.20219  2.71328  0.56756
C  -3.34055 -2.15348  1.43881
C  -3.11779 -1.88642 -0.97786
C  -3.91391  1.40723 -0.58074
C  -3.93054 -3.01133 -1.17001
C  -2.86033  3.89605  0.21010
C  -4.04629  3.83528 -0.53824
C  -4.46109 -3.69734 -0.06486
C  -4.57358  2.59320 -0.92665
C  -4.16888 -3.26681  1.23752
H  -4.57713 -3.80380  2.09977
H  -3.10039 -1.83106  2.45894
H  -2.71360 -1.35106 -1.84376
H  -4.15673 -3.35114 -2.18620
H  -5.09991 -4.57270 -0.22113
H  -1.29108  2.75953  1.17649
H  -2.45837  4.86377  0.52712
H  -4.56919  4.75861 -0.80851
H  -5.50673  2.54842 -1.49752
H  -4.33963  0.44335 -0.87572
C   0.43222 -0.75742 -0.79261
O  -0.68577 -0.08192 -0.74199
C   0.63809 -1.95419  0.09650
C   1.11561 -0.69742 -2.13221
H   0.29760 -1.75462  1.12621
H   0.95928  0.28453 -2.60300
H   1.69185 -2.27161  0.09550
H   0.01777 -2.77739 -0.30956
H   0.64953 -1.46873 -2.77603
H   2.18932 -0.92588 -2.04672
Si  2.64244  1.06681  0.65677
H   1.48141  0.21853  0.01286
C   2.28123  1.03816  2.50279
H   2.28687  0.01504  2.91766
H   3.05111  1.62310  3.04002
H   1.29637  1.48796  2.71963
C   2.45005  2.76483 -0.12962
H   1.46066  3.19597  0.10464
H   3.22223  3.45088  0.26578
H   2.55617  2.73477 -1.22814
C   4.20398  0.15478  0.16164
C   4.70469 -0.91231  0.94935
C   4.91322  0.50378 -1.01491
C   5.86789 -1.59981  0.57774
C   6.07733 -0.18286 -1.38630
C   6.55474 -1.23609 -0.59112
H   4.19147 -1.20445  1.87344
H   4.56459  1.33070 -1.64483
H   6.24412 -2.41557  1.20400
H   6.61698  0.10804 -2.29367
H   7.46613 -1.77041 -0.87938
 
54
IVP
P  -1.62203 -0.03706  0.64855
C  -2.46389  1.49903  0.10786
C  -2.84998 -1.36294  0.31058
C  -2.18960  2.66295  0.85999
C  -3.62371 -1.80145  1.40637
C  -3.04417 -1.95315 -0.95688
C  -3.36221  1.57359 -0.97869
C  -4.00745 -2.95859 -1.12200
C  -2.79003  3.88469  0.52304
C  -3.66856  3.95122 -0.56784
C  -4.78578 -3.37782 -0.03177
C  -3.95337  2.79661 -1.31668
C  -4.59443 -2.79740  1.23107
H  -5.19526 -3.12716  2.08494
H  -3.46893 -1.36278  2.39958
H  -2.44158 -1.62704 -1.81134
H  -4.15374 -3.41393 -2.10732
H  -5.53835 -4.16167 -0.16592
H  -1.51464  2.60632  1.72278
H  -2.57881  4.78081  1.11574
H  -4.14213  4.90285 -0.83110
H  -4.64799  2.84987 -2.16148
H  -3.60640  0.67468 -1.55364
C   0.56610 -0.93012 -0.74123
O  -0.59763 -0.22749 -0.77470
C   0.57367 -2.23538  0.04090
C   1.20274 -0.96012 -2.12039
H   0.18698 -2.09219  1.06412
H   1.16509  0.03896 -2.58188
H   1.59141 -2.65537  0.08744
H  -0.08477 -2.95591 -0.47628
H   0.62496 -1.65530 -2.75487
H   2.24435 -1.31523 -2.07038
Si  2.48843  0.82478  0.73345
H   1.40194 -0.22303 -0.05981
C   2.01252  0.55988  2.52318
H   2.16728 -0.48191  2.85214
H   2.64550  1.21141  3.15663
H   0.95548  0.82567  2.69228
C   1.93798  2.43497 -0.04130
H   0.85153  2.58179  0.08620
H   2.45890  3.27242  0.46161
H   2.17245  2.48741 -1.11800
C   4.12917  0.14185  0.20256
C   4.77749 -0.85944  0.97178
C   4.77050  0.61278 -0.97266
C   6.02378 -1.36433  0.58283
C   6.01727  0.10629 -1.35811
C   6.64317 -0.88236 -0.58167
H   4.31272 -1.24192  1.88774
H   4.30026  1.38893 -1.58704
H   6.51607 -2.13129  1.18939
H   6.50483  0.48470 -2.26232
H   7.61902 -1.27675 -0.88377
 
54
TS(IV-V)P
P   1.88039 -0.01331 -1.23201
C   2.25911  1.53032 -0.29552
C   2.81350 -1.28944 -0.28703
C   2.15478  2.74702 -1.00628
C   4.12090 -1.56408 -0.74425
C   2.30561 -2.00984  0.81274
C   2.65889  1.55770  1.05819
C   3.09626 -2.97620  1.45207
C   2.41746  3.96858 -0.36904
C   2.79805  3.98535  0.98164
C   4.40132 -3.22923  1.00330
C   2.92129  2.78024  1.69238
C   4.91287 -2.52048 -0.09458
H   5.92746 -2.72112 -0.45423
H   4.52162 -1.02818 -1.61353
H   1.28794 -1.81500  1.16409
H   2.69318 -3.53335  2.30482
H   5.01671 -3.98392  1.50388
H   1.87937  2.73331 -2.06785
H   2.34104  4.90571 -0.93058
H   3.01535  4.93743  1.47729
H   3.23756  2.79294  2.74099
H   2.78418  0.61930  1.60959
C  -0.72687 -0.85496 -1.46959
O   0.26102 -0.24438 -0.61592
C  -0.88472 -0.18248 -2.83156
C  -0.59051 -2.37255 -1.53149
H  -0.97019  0.91182 -2.73100
H  -0.54784 -2.81312 -0.52279
H  -1.78150 -0.56907 -3.34467
H  -0.00488 -0.40027 -3.46022
H   0.34654 -2.62868 -2.05827
H  -1.43120 -2.82031 -2.08778
Si -2.01682  0.53001  0.66189
H  -1.70458 -0.64736 -0.89396
C  -1.55878  2.22330  0.05681
H  -1.96667  2.44565 -0.94323
H  -2.00771  2.94708  0.76707
H  -0.46655  2.36356  0.04923
C  -1.11650 -0.21695  2.10495
H  -0.08392  0.15965  2.15732
H  -1.66017  0.07525  3.02524
H  -1.09939 -1.31917  2.06412
C  -3.77910  0.01859  0.45621
C  -4.65321  0.74256 -0.39874
C  -4.29491 -1.09515  1.17245
C  -5.99693  0.37383 -0.51884
C  -5.63938 -1.45984  1.04821
C  -6.48907 -0.72644  0.20318
H  -4.28571  1.60448 -0.96690
H  -3.64579 -1.67580  1.83763
H  -6.66395  0.94350 -1.17361
H  -6.02844 -2.31471  1.61033
H  -7.54125 -1.01398  0.10676
 
54
VP
P   1.43249  0.17184  1.22019
C   2.45327 -0.95834  0.20152
C   1.55395  1.80994  0.41230
C   2.82934 -2.16042  0.85061
C   2.83792  2.30636  0.08328
C   0.44848  2.68761  0.35454
C   2.93907 -0.70637 -1.10314
C   0.61434  4.01168 -0.07165
C   3.63684 -3.10115  0.19934
C   4.09734 -2.84493 -1.10136
C   1.88776  4.48918 -0.41798
C   3.75485 -1.64489 -1.74671
C   2.99718  3.63659 -0.33062
H   3.99630  4.00485 -0.58505
H   3.72103  1.66343  0.16135
H  -0.54713  2.33561  0.64045
H  -0.25412  4.67657 -0.12413
H   2.01570  5.52603 -0.74475
H   2.49433 -2.35222  1.87618
H   3.91959 -4.02615  0.71189
H   4.73637 -3.57478 -1.60922
H   4.12985 -1.43815 -2.75441
H   2.69832  0.23352 -1.60848
C  -1.14817 -0.71542  1.97682
O  -0.30205 -0.31175  0.74620
C  -0.50157 -1.87919  2.71264
C  -1.40322  0.52186  2.81913
H  -0.27330 -2.71527  2.03207
H  -1.94737  1.29046  2.24750
H  -1.21995 -2.24405  3.46778
H   0.41662 -1.57261  3.24017
H  -0.46254  0.94594  3.21163
H  -2.02941  0.23435  3.68159
Si -1.04706 -0.73935 -0.89979
H  -2.08553 -1.04246  1.50157
C  -0.66529 -2.55650 -1.14350
H  -1.09274 -3.19565 -0.35149
H  -1.09081 -2.89036 -2.10817
H   0.42419 -2.72962 -1.17695
C  -0.29237  0.36362 -2.20471
H   0.77448  0.16497 -2.38390
H  -0.83769  0.12922 -3.13962
H  -0.42432  1.43828 -2.00059
C  -2.87666 -0.38471 -0.70125
C  -3.81908 -1.43761 -0.59659
C  -3.36403  0.94607 -0.71566
C  -5.19246 -1.17083 -0.50455
C  -4.73594  1.21361 -0.61816
C  -5.65140  0.15476 -0.51167
H  -3.48350 -2.48137 -0.59555
H  -2.66823  1.78798 -0.81537
H  -5.90547 -1.99858 -0.43154
H  -5.09374  2.24842 -0.63361
H  -6.72397  0.36354 -0.44047
 
78
TS(V-II)P
P  -0.55875 -0.42533  0.12311
C  -3.97156  1.02145 -0.39165
C  -0.84411  0.55290  1.63837
C  -2.78017 -1.35924 -0.28885
C  -2.64838 -2.79598 -0.36846
C  -3.32213 -0.23609 -0.34772
C  -0.42719  0.73609 -1.28481
C  -4.70042  1.48418  0.73968
C  -3.93652  1.81383 -1.57209
C  -0.50218 -0.11563  2.84079
C  -0.63026  0.15858 -2.56385
C  -0.02998  2.09048 -1.20982
C  -5.37642  2.70441  0.68106
C  -5.33317  3.48166 -0.48955
C  -1.43140  1.83757  1.71528
C  -4.61297  3.03525 -1.61090
C  -2.39467 -3.56212  0.79322
C  -2.45388 -5.59818 -0.53367
C  -2.79941 -3.44871 -1.61493
C  -2.30312 -4.95538  0.70577
C   0.13911  2.84703 -2.37834
C  -0.70958  0.49692  4.08153
C  -1.27561  1.78103  4.14304
C  -0.08503  2.26765 -3.63600
C  -1.64165  2.44378  2.96133
C  -0.47116  0.91957 -3.72667
C  -2.70274 -4.84310 -1.69015
H  -5.94622  3.05174  1.54884
H  -4.73318  0.86989  1.64391
H  -3.38144  1.45535 -2.44343
H  -4.58724  3.64122 -2.52212
H  -0.63726  0.45928 -4.70614
H  -0.92003 -0.89525 -2.64478
H   0.16847  2.55341 -0.24111
H   0.45101  3.89409 -2.30382
H   0.04899  2.86199 -4.54587
H  -0.05856 -1.11610  2.79496
H  -0.43236 -0.02668  5.00227
H  -1.43836  2.26173  5.11335
H  -2.09702  3.43844  3.00855
H  -1.73860  2.36158  0.80700
H  -3.00679 -2.85856 -2.51293
H  -2.82869 -5.34277 -2.65610
H  -2.11837 -5.54437  1.60999
H  -2.28589 -3.05920  1.75918
H  -2.38223 -6.68879 -0.59689
H  -5.86852  4.43595 -0.53018
C   2.33003 -1.91250  0.11998
O   1.86410 -0.56379  0.50709
C   1.71707 -2.97054  1.03656
C   2.05936 -2.15537 -1.36205
H   1.94482 -2.76056  2.09497
H   2.48927 -1.34820 -1.97661
H   2.13342 -3.96282  0.78933
H   0.62230 -3.01944  0.90774
H   2.52118 -3.10971 -1.66967
Si  3.10097  0.44206  1.23509
H   3.42838 -1.90905  0.26587
C   3.62382 -0.34139  2.86834
H   4.03659 -1.35891  2.75083
H   4.40118  0.27812  3.35300
H   2.76661 -0.39834  3.56311
C   2.39599  2.15584  1.53715
H   1.46500  2.14946  2.12870
H   3.15457  2.72180  2.11025
H   2.22550  2.70898  0.59851
C   4.53823  0.52870  0.01746
C   5.83465  0.07681  0.35806
C   4.34984  1.08264 -1.27255
C   6.90058  0.17633 -0.54917
C   5.41134  1.18155 -2.18225
C   6.68992  0.72832 -1.82071
H   6.02384 -0.35642  1.34737
H   3.35850  1.44374 -1.57489
H   7.89689 -0.17678 -0.26217
H   5.24431  1.61509 -3.17441
H   7.52100  0.80724 -2.52974
H   0.97641 -2.22569 -1.56217
 
64
TS(V-III)P
P  -0.43358  0.59868  1.12731
C  -1.24148  1.85855  0.07322
C  -0.75726 -1.01232  0.32308
C  -0.63943  3.11468 -0.16472
C  -0.54021 -2.14142  1.15177
C  -1.28174 -1.20760 -0.97499
C  -2.59288  1.66077 -0.30010
C  -1.55638 -2.49984 -1.43701
C  -1.35117  4.13364 -0.81056
C  -2.68262  3.92472 -1.20188
C  -1.30730 -3.61232 -0.61739
C  -3.29813  2.69371 -0.93624
C  -0.80131 -3.43299  0.67974
H  -0.62661 -4.29738  1.32849
H  -0.17399 -2.00317  2.17508
H  -1.49737 -0.34959 -1.61664
H  -1.97462 -2.63885 -2.43902
H  -1.52357 -4.62104 -0.98503
H   0.39009  3.30036  0.15427
H  -0.86611  5.09679 -1.00091
H  -3.23919  4.72307 -1.70337
H  -4.34014  2.52350 -1.22657
H  -3.11646  0.71837 -0.09750
C   2.24207  1.10973  1.94589
O   1.35939  0.92031  0.69963
C   1.84329  2.39683  2.64916
C   2.21181 -0.14021  2.81056
H   1.94366  3.27124  1.98623
H   2.45704 -1.03731  2.22019
H   2.51292  2.54674  3.51387
H   0.80815  2.34222  3.02751
H   2.97648 -0.02988  3.59936
Si  2.34413  0.89577 -0.86263
H   3.24531  1.21166  1.50012
C   3.18638  2.57379 -0.93886
H   3.81374  2.81584 -0.06423
H   3.84491  2.58347 -1.82802
H   2.44778  3.38324 -1.07139
C   1.18837  0.66084 -2.30869
H   0.34043  1.36540 -2.30623
H   1.79729  0.86740 -3.21031
H   0.81008 -0.36935 -2.39500
C   3.54796 -0.51949 -0.64041
C   4.93170 -0.28447 -0.45395
C   3.09866 -1.86248 -0.69202
C   5.83336 -1.35046 -0.32209
C   3.99883 -2.92756 -0.55746
C   5.36709 -2.67228 -0.37227
H   5.31880  0.74092 -0.41991
H   2.03455 -2.08365 -0.83936
H   6.90082 -1.14911 -0.18428
H   3.63481 -3.95944 -0.60234
H   6.07077 -3.50532 -0.27153
H   1.23363 -0.26875  3.30282
C  -5.73274 -1.29013  0.19096
O  -4.59678 -0.97203 -0.14144
C  -6.30126 -2.65531 -0.15651
C  -6.63828 -0.34422  0.96181
H  -5.57364 -3.22478 -0.75329
H  -6.09776  0.57807  1.22215
H  -7.24806 -2.54975 -0.71685
H  -6.54103 -3.21204  0.76829
H  -7.01773 -0.82916  1.87941
H  -7.52392 -0.09204  0.34924
 
64
INT(V-III)P
P   1.23206  0.16452  0.61275
C   1.87444 -1.11671 -0.54363
C   0.73261  1.61266 -0.40386
C   1.72257 -2.47164 -0.16921
C   0.59711  2.82125  0.31759
C   0.49929  1.62259 -1.79538
C   2.64800 -0.80948 -1.68630
C   0.12805  2.80906 -2.44374
C   2.28415 -3.49447 -0.94476
C   3.02435 -3.17953 -2.09484
C  -0.00955  4.00057 -1.71509
C   3.21277 -1.83685 -2.45557
C   0.22938  4.00594 -0.33233
H   0.13172  4.93415  0.24007
H   0.78979  2.83650  1.39631
H   0.61137  0.70701 -2.38001
H  -0.04914  2.80311 -3.52442
H  -0.29720  4.92541 -2.22595
H   1.15929 -2.72807  0.73325
H   2.15035 -4.53940 -0.64571
H   3.46435 -3.97827 -2.70081
H   3.80633 -1.58446 -3.34056
H   2.82905  0.23264 -1.96317
C  -1.16396 -0.66380  2.16829
O  -0.66217 -0.68021  0.74729
C  -0.32972 -1.60425  3.03109
C  -1.25251  0.76343  2.69458
H  -0.33801 -2.63167  2.63173
H  -1.82171  1.40471  2.00320
H  -0.75616 -1.63299  4.04886
H   0.71401 -1.25608  3.10824
H  -1.77948  0.74964  3.66459
Si -1.86740 -1.40512 -0.37825
H  -2.19220 -1.06006  2.08934
C  -2.10232 -3.19193  0.16660
H  -2.43765 -3.30518  1.21194
H  -2.86828 -3.66223 -0.47812
H  -1.16883 -3.76761  0.03834
C  -1.24933 -1.34777 -2.14472
H  -0.22922 -1.74351 -2.27756
H  -1.93948 -1.99540 -2.71938
H  -1.31426 -0.33978 -2.58333
C  -3.43244 -0.38588 -0.17119
C  -4.62405 -0.95387  0.33868
C  -3.45819  0.97630 -0.55994
C  -5.79696 -0.19291  0.45443
C  -4.62804  1.73873 -0.44203
C  -5.79955  1.15420  0.06506
H  -4.64642 -2.00649  0.64503
H  -2.55438  1.45144 -0.96136
H  -6.71005 -0.65309  0.84666
H  -4.62892  2.78987 -0.74994
H  -6.71495  1.74887  0.15357
H  -0.25226  1.19690  2.86024
C   4.28558  1.01980  1.25084
O   3.34882  1.12605  0.44499
C   4.23263  0.08307  2.43060
C   5.53526  1.83296  1.03498
H   3.19054 -0.12185  2.72013
H   5.49972  2.35001  0.06559
H   4.81029  0.47189  3.28467
H   4.70133 -0.87258  2.12477
H   6.42947  1.18743  1.09994
H   5.62324  2.57740  1.84903
 
64
TS2(V-III)P
P   1.80406  0.32370  0.55047
C   2.43377 -0.84128 -0.70702
C   1.59111  1.91775 -0.29032
C   1.65746 -2.00502 -0.91469
C   1.11437  2.97858  0.51958
C   1.77944  2.12981 -1.67546
C   3.63422 -0.65581 -1.43504
C   1.52256  3.38966 -2.22935
C   2.07365 -2.96095 -1.85335
C   3.26675 -2.77666 -2.56687
C   1.08058  4.44379 -1.41334
C   4.04760 -1.62709 -2.35451
C   0.87700  4.23914 -0.03878
H   0.51985  5.05854  0.59311
H   0.92979  2.81204  1.58755
H   2.11070  1.30952 -2.31905
H   1.66421  3.54977 -3.30298
H   0.88137  5.42650 -1.85332
H   0.71818 -2.13575 -0.36317
H   1.46509 -3.85541 -2.02171
H   3.59311 -3.52990 -3.29150
H   4.97836 -1.48513 -2.91361
H   4.24377  0.24137 -1.28129
C  -1.80499 -1.78270  1.72531
O  -1.40351 -1.30441  0.41615
C  -1.04392 -3.07249  2.03992
C  -1.56723 -0.68092  2.75958
H  -1.23546 -3.83902  1.26999
H  -2.15092  0.21926  2.50550
H  -1.35317 -3.48036  3.01826
H   0.04465 -2.88131  2.07611
H  -1.87055 -1.01877  3.76627
Si -2.56656 -1.09259 -0.82427
H  -2.89074 -2.01208  1.70895
C  -3.23880 -2.77516 -1.35500
H  -3.73029 -3.31413 -0.52453
H  -3.97974 -2.67155 -2.16912
H  -2.41918 -3.41560 -1.72941
C  -1.62120 -0.27094 -2.23061
H  -0.78655 -0.90353 -2.58366
H  -2.29742 -0.09753 -3.08774
H  -1.20799  0.70864 -1.93025
C  -3.96203  0.02212 -0.20403
C  -5.28901 -0.44590 -0.06156
C  -3.70476  1.37398  0.13134
C  -6.31479  0.39556  0.39622
C  -4.72502  2.21912  0.58903
C  -6.03406  1.72973  0.72267
H  -5.53400 -1.48416 -0.31493
H  -2.68881  1.77773  0.03148
H  -7.33498  0.00923  0.49618
H  -4.50295  3.26268  0.83899
H  -6.83349  2.38891  1.07807
H  -0.49684 -0.40821  2.78716
C   4.16054  0.09130  2.12135
O   3.52565  0.77546  1.26441
C   3.68777 -1.25401  2.55430
C   5.41243  0.68655  2.66840
H   2.59228 -1.23459  2.71117
H   5.64079  1.65014  2.19248
H   4.21113 -1.60689  3.45442
H   3.87049 -1.96892  1.72689
H   6.24785 -0.02572  2.53344
H   5.29449  0.81760  3.76178

68
TS(PH1)
P   0.08176 -0.03465 -0.44768
C   3.69404  0.71278  0.48270
C   0.07524 -0.38599  1.34655
C   1.55912  2.02678 -0.41982
C   0.70996  3.13132 -0.78711
C   2.54981  1.39382 -0.00550
C   1.13160 -1.30367 -1.25576
C   4.01285  0.77741  1.86812
C   4.55601  0.00190 -0.39584
C  -0.99991  0.19399  2.06460
C   1.70055 -0.93979 -2.50024
C   1.26411 -2.63943 -0.80955
C   5.16228  0.14830  2.35100
C   6.00383 -0.55734  1.47393
C   1.07416 -1.09426  2.05391
C   5.69739 -0.62890  0.10433
C   0.59798  4.23003  0.10080
C  -0.86715  5.36148 -1.47390
C   0.01132  3.16148 -2.01714
C  -0.18588  5.33530 -0.24717
C   1.96863 -3.57540 -1.57906
C  -1.08765  0.04227  3.45308
C  -0.09637 -0.67235  4.14499
C   2.54679 -3.19617 -2.80042
C   0.98408 -1.23256  3.44552
C   2.41006 -1.87699 -3.26131
C  -0.76531  4.27363 -2.35633
H   5.40871  0.21059  3.41585
H   3.35459  1.33111  2.54370
H   4.32105 -0.03857 -1.46258
H   6.35973 -1.17193 -0.57737
H   2.84972 -1.57998 -4.21911
H   1.59194  0.08656 -2.86930
H   0.79942 -2.95651  0.12894
H   2.06153 -4.60750 -1.22512
H   3.09560 -3.93135 -3.39815
H  -1.77239  0.75931  1.53037
H  -1.92878  0.48515  3.99611
H  -0.16309 -0.78797  5.23188
H   1.76382 -1.77925  3.98616
H   1.92967 -1.52257  1.52452
H   0.08694  2.31283 -2.70384
H  -1.29307  4.29436 -3.31538
H  -0.26226  6.18228  0.44233
H   1.13547  4.20856  1.05344
H  -1.47694  6.22991 -1.74352
H   6.90510 -1.04651  1.85775
Si -2.76213 -1.86271 -0.98123
C  -2.49076 -3.61119 -0.34251
H  -2.22699 -3.62589  0.72954
H  -3.41446 -4.20549 -0.47454
H  -1.68423 -4.11245 -0.90564
C  -2.90986 -1.74949 -2.85314
H  -3.82289 -2.27568 -3.18888
H  -2.97653 -0.70347 -3.20010
H  -2.04187 -2.22200 -3.34635
H  -1.41314 -1.07895 -0.67984
C  -4.07109 -0.90380 -0.04282
C  -4.61322 -1.39970  1.16805
C  -4.54463  0.34171 -0.52508
C  -5.59819 -0.68463  1.86370
C  -5.52533  1.05930  0.17210
C  -6.05415  0.54590  1.36725
H  -4.27319 -2.36048  1.57138
H  -4.14947  0.75799 -1.45960
H  -6.01396 -1.09033  2.79215
H  -5.88343  2.01742 -0.21929
H  -6.82506  1.10401  1.90922

44
INT(PH1)
P   0.94519  0.13633 -1.21697
C   0.75221  1.80173 -0.49558
C   2.49769 -0.54248 -0.54237
C  -0.53273  2.39482 -0.58271
C   3.25705 -1.31915 -1.45095
C   2.96701 -0.37092  0.78349
C   1.84211  2.57920 -0.03797
C   4.17235 -0.95874  1.18133
C  -0.72757  3.71806 -0.17553
C   0.35941  4.47936  0.28802
C   4.92671 -1.71406  0.26517
C   1.64092  3.91230  0.34516
C   4.47139 -1.89206 -1.04922
H   5.05931 -2.47917 -1.76179
H   2.89775 -1.46357 -2.47646
H   2.38944  0.22208  1.50049
H   4.53014 -0.82750  2.20781
H   5.87220 -2.16664  0.58162
H  -1.38067  1.81850 -0.97152
H  -1.72564  4.16408 -0.23451
H   0.20760  5.52010  0.59210
H   2.49178  4.51028  0.68717
H   2.84969  2.15440 -0.00303
Si -1.05509 -1.55743  0.76783
C  -0.52673 -1.02084  2.48069
H  -0.62453  0.06847  2.62814
H  -1.17336 -1.52414  3.22533
H   0.51646 -1.31588  2.68427
C  -0.47182 -3.24496  0.21248
H  -1.01046 -4.01760  0.79430
H  -0.66993 -3.42732 -0.85751
H   0.60892 -3.37130  0.39831
H  -0.06555 -0.59032 -0.22350
C  -2.74026 -1.01756  0.21784
C  -3.45820 -0.03463  0.94808
C  -3.34525 -1.58263 -0.93479
C  -4.74093  0.35670  0.54639
C  -4.62625 -1.18615 -1.33493
C  -5.32402 -0.21739 -0.59484
H  -3.01963  0.42077  1.84319
H  -2.81757 -2.34255 -1.52230
H  -5.28943  1.10713  1.12487
H  -5.08439 -1.63415 -2.22251
H  -6.32731  0.08985 -0.90812
 
53
I_CF3
P   0.00217  1.72828 -0.00029
C  -1.92294 -0.66146  0.00304
C   0.08523  2.69084 -1.52318
C   0.67954  0.08805  0.03319
C   1.91471 -0.67056  0.05462
C  -0.68412  0.09141  0.00868
C  -0.07544  2.73072  1.49701
C  -1.94185 -2.06035  0.22767
C  -3.14596  0.01732 -0.21730
C  -0.61380  3.91412 -1.62935
C  -0.79499  2.24916  2.61220
C   0.62583  3.95518  1.56926
C  -3.15115 -2.75689  0.22052
C  -4.35671 -2.07244 -0.01641
C   0.80673  2.17893 -2.62348
C  -4.35302 -0.68360 -0.23110
C   1.92645 -2.07456 -0.13542
C   4.34218 -2.09172  0.09905
C   3.14073  0.00658  0.26357
C   3.13257 -2.77649 -0.11435
C   0.59889  4.69212  2.76010
C  -0.58259  4.61946 -2.83907
C   0.13721  4.11338 -3.93273
C  -0.11893  4.21620  3.86848
C   0.82982  2.89664 -3.82509
C  -0.81382  2.99823  3.79456
C   4.34437 -0.69957  0.29185
H  -3.16577 -3.83444  0.40735
H  -1.01108 -2.59732  0.42797
H  -3.14156  1.09967 -0.38322
H  -5.29619 -0.15665 -0.40025
H  -1.37531  2.63149  4.65946
H  -1.33763  1.29948  2.55595
H   1.18883  4.32982  0.70791
H   1.14278  5.63991  2.82210
H  -0.13775  4.79817  4.79549
H  -1.17838  4.31223 -0.77963
H  -1.12472  5.56616 -2.92738
H   0.15934  4.67076 -4.87466
H   1.39284  2.50633 -4.67861
H   1.34762  1.23017 -2.54094
H   3.14062  1.09112  0.41469
H   5.28821 -0.17604  0.46805
H   3.14000 -3.86063 -0.25853
H   0.99213 -2.61275 -0.31466
C   5.65530 -2.85310  0.07227
F   5.49650 -4.12256  0.50310
F   6.14954 -2.90742 -1.18604
F   6.58486 -2.25805  0.84989
C  -5.66214 -2.84497 -0.07878
F  -6.70965 -2.07099  0.27765
F  -5.89271 -3.29252 -1.33401
F  -5.63624 -3.91928  0.73880

53
TS(I-II)_CF3
P   0.34062  1.79583  0.18375
C  -1.44953 -0.93709 -0.10658
C  -0.69446  2.06950  1.64921
C   1.05297  0.06821  0.03216
C   2.46457 -0.31262  0.01672
C  -0.16438 -0.35001 -0.05295
C  -0.40510  2.38966 -1.36072
C  -2.14601 -1.05549 -1.34261
C  -2.05611 -1.41253  1.09173
C  -0.02973  2.32530  2.87019
C  -0.00653  1.83378 -2.59769
C  -1.25100  3.52075 -1.33564
C  -3.40882 -1.64524 -1.37270
C  -3.99281 -2.12460 -0.18564
C  -2.10726  2.05606  1.59698
C  -3.31635 -2.00618  1.04240
C   2.80545 -1.68093 -0.09951
C   5.15831 -1.08762 -0.01176
C   3.48074  0.65822  0.11218
C   4.14771 -2.06166 -0.11328
C  -1.72029  4.06194 -2.54068
C  -0.77752  2.55208  4.03240
C  -2.18011  2.54543  3.97852
C  -1.34296  3.49623 -3.76707
C  -2.84181  2.30133  2.76405
C  -0.48405  2.38546 -3.79273
C   4.82419  0.27155  0.09663
H  -3.94915 -1.73661 -2.31915
H  -1.68528 -0.68708 -2.26284
H  -1.52519 -1.31630  2.04266
H  -3.78441 -2.37586  1.95924
H  -0.17692  1.94925 -4.74871
H   0.67592  0.97739 -2.63107
H  -1.53752  3.98425 -0.38643
H  -2.38043  4.93476 -2.51644
H  -1.70991  3.92578 -4.70453
H   1.06456  2.35167  2.90881
H  -0.26320  2.74860  4.97837
H  -2.76129  2.73634  4.88648
H  -3.93593  2.29710  2.72547
H  -2.62695  1.85885  0.65399
H   3.21306  1.71766  0.19506
H   5.61545  1.02334  0.16221
H   4.41665 -3.11760 -0.20936
H   2.01915 -2.43784 -0.17922
C  -5.34517 -2.81539 -0.23493
F  -6.09478 -2.35266 -1.25746
F  -5.19332 -4.14680 -0.40484
F  -6.03260 -2.62334  0.91129
C   6.61344 -1.51877  0.02267
F   7.43277 -0.52874 -0.39078
F   6.98214 -1.85762  1.27934
F   6.82333 -2.59476 -0.76630
 
53
II_CF3
P   0.46159  1.88138  0.33529
C  -1.40871 -1.00117 -0.12592
C  -0.75686  1.97427  1.68590
C   1.04393  0.06420  0.08765
C   2.46596 -0.30469  0.06069
C  -0.11157 -0.48893 -0.03929
C  -0.29040  2.44385 -1.22244
C  -2.08049 -1.07218 -1.38544
C  -2.06954 -1.47084  1.05204
C  -0.22676  2.10177  2.99181
C   0.13093  1.90017 -2.45914
C  -1.13619  3.57844 -1.21442
C  -3.36752 -1.59789 -1.45537
C  -4.00056 -2.06787 -0.28788
C  -2.15837  1.96939  1.49440
C  -3.35270 -2.00211  0.96138
C   2.82021 -1.65946 -0.14620
C   5.16886 -1.06408  0.00128
C   3.47807  0.65963  0.23124
C   4.16341 -2.03323 -0.17523
C  -1.58052  4.12893 -2.42408
C  -1.08871  2.21010  4.08986
C  -2.47884  2.21223  3.89336
C  -1.18054  3.56943 -3.64641
C  -3.01074  2.09412  2.59889
C  -0.32245  2.45761 -3.66068
C   4.82462  0.28129  0.20037
H  -3.89086 -1.64935 -2.41422
H  -1.57653 -0.71186 -2.28610
H  -1.55644 -1.41331  2.01570
H  -3.86375 -2.36363  1.85823
H   0.00307  2.02672 -4.61308
H   0.81451  1.04451 -2.48582
H  -1.43963  4.04020 -0.26934
H  -2.23851  5.00362 -2.40794
H  -1.52805  4.00500 -4.58858
H   0.85813  2.12440  3.14438
H  -0.67454  2.30908  5.09822
H  -3.15091  2.31285  4.75184
H  -4.09530  2.09820  2.44869
H  -2.57898  1.87509  0.48825
H   3.20852  1.70996  0.38788
H   5.60991  1.03179  0.32534
H   4.43762 -3.07908 -0.34165
H   2.03923 -2.41384 -0.28500
C  -5.38330 -2.69486 -0.38071
F  -6.07643 -2.19860 -1.42563
F  -5.28293 -4.03083 -0.54538
F  -6.09459 -2.46882  0.74353
C   6.62516 -1.49057  0.01631
F   7.44582 -0.46491 -0.29510
F   6.98013 -1.94158  1.24149
F   6.85025 -2.49041 -0.86425
 
74
TS(II-III)H_CF3
P   1.05305  2.43278  1.01799
C  -1.25280  0.12068 -0.28601
C  -0.60063  2.55358  1.79435
C   1.28630  0.66448  0.30906
C   2.67532  0.16633  0.21505
C   0.13319  0.16035 -0.03398
C   1.01797  3.51543 -0.45426
C  -1.76187  0.57102 -1.54030
C  -2.15581 -0.36865  0.70170
C  -0.69404  2.11608  3.13680
C   1.45397  3.08769 -1.72807
C   0.69815  4.88121 -0.25753
C  -3.13245  0.54389 -1.78422
C  -4.01149  0.05405 -0.79746
C  -1.73258  3.12446  1.17014
C  -3.52465 -0.39273  0.44368
C   3.05755 -0.65399 -0.87162
C   5.31018 -0.80347  0.02185
C   3.63464  0.50718  1.19112
C   4.36641 -1.13439 -0.96581
C   0.78651  5.78612 -1.32223
C  -1.90318  2.23178  3.83401
C  -3.02176  2.80555  3.20817
C   1.20530  5.34933 -2.58875
C  -2.93397  3.25265  1.88024
C   1.54049  4.00155 -2.78722
C   4.94126  0.01623  1.10022
H  -3.53006  0.90054 -2.73871
H  -1.06944  0.94487 -2.29969
H  -1.76802 -0.71217  1.66338
H  -4.22091 -0.76195  1.20073
H   1.87520  3.65821 -3.77162
H   1.72952  2.04173 -1.89642
H   0.38470  5.23974  0.72930
H   0.53252  6.83845 -1.15892
H   1.27662  6.06025 -3.41813
H   0.18744  1.69975  3.63845
H  -1.96646  1.89538  4.87404
H  -3.96089  2.91459  3.76065
H  -3.80494  3.70568  1.39530
H  -1.67080  3.47601  0.13547
H   3.35131  1.15127  2.02984
H   5.67645  0.26680  1.87009
H   4.66038 -1.76499 -1.81022
H   2.33029 -0.89546 -1.65231
Si  0.41304 -3.26611 -0.02383
C   1.33936 -3.74282  1.54687
H   0.93378 -3.23897  2.44216
H   1.28143 -4.83419  1.71436
H   2.40646 -3.47069  1.46084
C   1.19397 -3.99458 -1.57971
H   1.09299 -5.09558 -1.56650
H   0.71470 -3.62521 -2.50369
H   2.27092 -3.75523 -1.63117
H   0.51193 -1.72476 -0.14745
C  -1.43770 -3.61418  0.07335
C  -2.07284 -3.91986  1.30296
C  -2.24251 -3.57010 -1.09270
C  -3.45036 -4.17606  1.36396
C  -3.62005 -3.81803 -1.03457
C  -4.22663 -4.12109  0.19565
H  -1.48338 -3.97591  2.22595
H  -1.78759 -3.34743 -2.06565
H  -3.91787 -4.42762  2.32215
H  -4.22350 -3.77995 -1.94728
H  -5.30249 -4.32149  0.24065
C  -5.49643 -0.03847 -1.10198
F  -5.78216 -1.20767 -1.72378
F  -6.23749  0.01646  0.02416
F  -5.89380  0.96202 -1.91595
C   6.74015 -1.28964 -0.11312
F   7.35309 -1.36815  1.08771
F   6.78901 -2.51343 -0.68774
F   7.46662 -0.45115 -0.88771
 
74
IIIH_CF3
P   0.24260  0.44675  1.29532
C  -1.48282 -0.13354 -1.48995
C  -1.51963  0.55746  1.69008
C   0.76028 -0.10453 -0.27540
C   2.21753 -0.02972 -0.52608
C  -0.10911 -0.76497 -1.27619
C   1.11357  1.92607  1.88273
C  -1.54446  1.10539 -2.16351
C  -2.68615 -0.71621 -1.05332
C  -2.17424 -0.54806  2.27639
C   1.67907  2.88192  1.00987
C   1.16805  2.12666  3.28086
C  -2.76670  1.75219 -2.37811
C  -3.95551  1.16521 -1.91637
C  -2.20706  1.77907  1.50178
C  -3.91362 -0.07643 -1.26423
C   2.69827  0.33046 -1.81122
C   4.99198  0.19407 -1.02929
C   3.16752 -0.29250  0.49455
C   4.06877  0.44869 -2.05639
C   1.78059  3.27564  3.79628
C  -3.52184 -0.43452  2.64379
C  -4.21237  0.76772  2.43088
C   2.34686  4.22124  2.92790
C  -3.55621  1.87161  1.85949
C   2.29386  4.02320  1.53865
C   4.53610 -0.18541  0.24535
H  -2.80011  2.70936 -2.90683
H  -0.62322  1.57208 -2.53160
H  -2.67095 -1.67147 -0.52138
H  -4.84136 -0.54141 -0.91877
H   2.72469  4.76715  0.86077
H   1.63328  2.74046 -0.07393
H   0.73035  1.38973  3.96306
H   1.82016  3.42861  4.87942
H   2.82815  5.11690  3.33354
H  -1.63454 -1.48463  2.44600
H  -4.02964 -1.28851  3.10322
H  -5.26583  0.85140  2.71755
H  -4.09997  2.80512  1.68607
H  -1.69429  2.64301  1.06770
H   2.82138 -0.62227  1.47971
H   5.25702 -0.41616  1.03491
H   4.42468  0.73715 -3.04960
H   1.99401  0.56143 -2.61687
Si -0.03955 -2.77752 -1.17652
C   1.75710 -3.26737 -1.47567
H   2.44453 -2.95593 -0.67118
H   1.80493 -4.37031 -1.54344
H   2.13907 -2.85785 -2.42808
C  -1.10480 -3.38611 -2.60805
H  -1.02620 -4.48761 -2.66802
H  -2.17156 -3.12280 -2.52022
H  -0.73374 -2.97331 -3.56363
H   0.45197 -0.71773 -2.23288
C  -0.62030 -3.42021  0.49934
C   0.23989 -3.37743  1.62546
C  -1.89084 -4.02287  0.66502
C  -0.15562 -3.90482  2.86418
C  -2.28929 -4.55258  1.90118
C  -1.42326 -4.49100  3.00418
H   1.24459 -2.94815  1.53278
H  -2.57751 -4.10089 -0.18644
H   0.52979 -3.87044  3.71784
H  -3.27172 -5.02638  2.00072
H  -1.72994 -4.91190  3.96760
C  -5.27112  1.89861 -2.05810
F  -6.31072  1.04556 -2.18559
F  -5.51677  2.66253 -0.95710
F  -5.27514  2.72731 -3.12364
C   6.47847  0.36178 -1.28330
F   7.20474 -0.49269 -0.53117
F   6.78540  0.14612 -2.58007
F   6.87682  1.61750 -0.97280
 
55
I_OMe
P   0.12088  1.24746 -0.00436
C  -2.09095 -0.85193 -0.00284
C   0.27873  2.22189 -1.51916
C   0.59307 -0.45709 -0.00127
C   1.72504 -1.34858  0.03060
C  -0.76723 -0.28223  0.01536
C   0.21609  2.25198  1.49591
C  -2.30856 -2.24724 -0.11941
C  -3.22816 -0.00196  0.08533
C  -0.26577  3.52267 -1.59341
C  -0.52502  1.86130  2.63164
C   1.07167  3.37396  1.55275
C  -3.59777 -2.77943 -0.13937
C  -4.71689 -1.91884 -0.04163
C   0.89044  1.63864 -2.64940
C  -4.51441 -0.52067  0.06924
C   1.57188 -2.75728  0.16040
C   3.98715 -3.05524  0.10099
C   3.03868 -0.82574 -0.05433
C   2.67861 -3.59269  0.19464
C   1.17543  4.10176  2.74531
C  -0.18884  4.23418 -2.79781
C   0.42401  3.65660 -3.92052
C   0.43470  3.71668  3.87348
C   0.96184  2.36181 -3.84614
C  -0.41297  2.59892  3.81643
C   4.15862 -1.65671 -0.02301
H  -3.72865 -3.86004 -0.23351
H  -1.45588 -2.92606 -0.20674
H  -3.08399  1.08109  0.16624
H  -5.39276  0.12719  0.13770
H  -0.99145  2.30148  4.69675
H  -1.18494  0.98818  2.58752
H   1.65369  3.67722  0.67605
H   1.83928  4.97081  2.79315
H   0.51806  4.29066  4.80200
H  -0.74826  3.97674 -0.72145
H  -0.61234  5.24167 -2.85928
H   0.48256  4.21809 -4.85853
H   1.44054  1.91370 -4.72258
H   1.30733  0.62734 -2.59175
H   3.17979  0.25707 -0.14503
H   5.15647 -1.21712 -0.09128
H   2.57033 -4.67614  0.29709
H   0.57219 -3.19148  0.24549
O   4.99182 -3.95054  0.14258
C   6.34844 -3.49852  0.05957
H   6.53463 -2.97991 -0.89840
H   6.59458 -2.82930  0.90386
H   6.96625 -4.40528  0.11479
O  -5.99975 -2.32700 -0.04819
C  -6.30023 -3.72329 -0.15996
H  -5.91937 -4.13482 -1.11221
H  -5.87699 -4.28808  0.69040
H  -7.39649 -3.79219 -0.14013

55
TS(I-II)_OMe
P  -0.25157 -1.47620  0.34432
C   1.23498  1.28764 -0.42480
C   0.83765 -1.51201  1.79601
C  -1.15512  0.10983  0.02499
C  -2.58249  0.37574  0.04831
C   0.04496  0.54950 -0.20778
C   0.43046 -2.29121 -1.12997
C   1.92464  1.23814 -1.67401
C   1.77300  2.09016  0.61986
C   0.24682 -1.70396  3.06426
C  -0.06288 -1.95858 -2.41051
C   1.35002 -3.35102 -0.98076
C   3.08254  1.97446 -1.86614
C   3.60085  2.78606 -0.82377
C   2.23766 -1.36194  1.67854
C   2.93334  2.83636  0.42392
C  -3.05582  1.67359 -0.25649
C  -5.34841  0.93776  0.09098
C  -3.51714 -0.63662  0.37234
C  -4.42160  1.95703 -0.23578
C   1.79405 -4.04753 -2.11391
C   1.05462 -1.73280  4.20841
C   2.44610 -1.59282  4.09098
C   1.31859 -3.70665 -3.38822
C   3.03506 -1.41174  2.82931
C   0.38834 -2.66498 -3.53260
C  -4.87854 -0.36332  0.39441
H   3.61548  1.95579 -2.82097
H   1.52835  0.62104 -2.48513
H   1.26048  2.12904  1.58553
H   3.31416  3.45561  1.23962
H   0.00579 -2.40231 -4.52426
H  -0.79749 -1.15507 -2.53247
H   1.71639 -3.63719  0.01027
H   2.51261 -4.86478 -1.99448
H   1.66603 -4.25675 -4.26842
H  -0.83690 -1.83363  3.15375
H   0.59669 -1.87951  5.19180
H   3.07532 -1.62967  4.98625
H   4.12087 -1.30282  2.74013
H   2.69844 -1.21014  0.69722
H  -3.15775 -1.64589  0.60447
H  -5.61165 -1.13612  0.64158
H  -4.76096  2.96804 -0.47346
H  -2.34516  2.46679 -0.51003
O   4.72189  3.46568 -1.11792
C   5.31505  4.32664 -0.13610
H   4.61614  5.13087  0.15565
H   5.62479  3.75277  0.75574
H   6.19896  4.76185 -0.62172
O  -6.68377  1.10545  0.13838
C  -7.24914  2.38781 -0.15718
H  -6.89229  3.15201  0.55700
H  -7.00948  2.69750 -1.19064
H  -8.33561  2.26326 -0.05192 

55
II_OMe
P   0.48914  1.60683  0.75707
C  -1.19074 -1.31272 -0.49100
C  -1.01100  1.34883  1.78124
C   1.10662 -0.12424  0.19023
C   2.53995 -0.43840  0.20920
C   0.02778 -0.74499 -0.17275
C  -0.03997  2.45390 -0.77627
C  -1.73158 -1.21913 -1.82265
C  -1.93932 -2.03262  0.50057
C  -0.79029  1.13613  3.16163
C   0.48784  2.09752 -2.03767
C  -0.83692  3.61784 -0.66742
C  -2.93675 -1.81292 -2.13260
C  -3.65796 -2.53452 -1.13733
C  -2.33455  1.40803  1.29110
C  -3.14562 -2.63649  0.18561
C   2.99272 -1.68311 -0.28846
C   5.29487 -1.09146  0.22318
C   3.49767  0.47336  0.71338
C   4.34778 -2.01322 -0.28451
C  -1.12667  4.38330 -1.80470
C  -1.87501  0.97023  4.03242
C  -3.18769  1.03881  3.53948
C  -0.61599  4.01123 -3.05726
C  -3.41487  1.26010  2.17200
C   0.19395  2.87075 -3.16903
C   4.85134  0.15565  0.72127
H  -3.36416 -1.75542 -3.13756
H  -1.17241 -0.66982 -2.58510
H  -1.53926 -2.10285  1.51599
H  -3.69299 -3.18504  0.95567
H   0.60566  2.58267 -4.14205
H   1.13304  1.21816 -2.13810
H  -1.22869  3.93180  0.30624
H  -1.75017  5.27813 -1.70808
H  -0.84122  4.61375 -3.94310
H   0.23310  1.11154  3.55342
H  -1.69528  0.80778  5.10015
H  -4.03507  0.93015  4.22459
H  -4.43895  1.32073  1.78847
H  -2.51905  1.58098  0.22595
H   3.16850  1.44115  1.10766
H   5.59611  0.85549  1.11039
H   4.66294 -2.98372 -0.67544
H   2.26868 -2.40313 -0.68544
O  -4.80402 -3.08026 -1.54495
C  -5.61813 -3.84741 -0.63725
H  -5.06073 -4.72370 -0.26420
H  -5.95699 -3.21917  0.20445
H  -6.48141 -4.17677 -1.23019
O   6.62454 -1.30911  0.27344
C   7.15724 -2.54705 -0.20788
H   6.75637 -3.40204  0.36674
H   6.93867 -2.68232 -1.28299
H   8.24378 -2.48026 -0.05874
 
76
TS(II-III)H_OMe
P   1.29798  2.01941  1.23579
C  -1.20587  0.31314 -0.63029
C  -0.43844  2.48430  1.62321
C   1.25789  0.33768  0.35123
C   2.53818 -0.39494  0.33365
C   0.08383  0.01199 -0.15735
C   1.81799  3.18885 -0.08311
C  -1.37257  1.00537 -1.87446
C  -2.37376 -0.06441  0.09762
C  -0.96996  1.98492  2.83451
C   2.20935  2.79074 -1.37832
C   1.93471  4.55120  0.28083
C  -2.63451  1.32370 -2.34063
C  -3.78596  0.94946 -1.59530
C  -1.21363  3.36976  0.84422
C  -3.64297  0.25061 -0.36923
C   2.92345 -1.12738 -0.81200
C   5.00133 -1.79983  0.25843
C   3.42718 -0.36311  1.43735
C   4.13723 -1.82261 -0.85927
C   2.40549  5.49288 -0.64233
C  -2.25863  2.34836  3.24673
C  -3.02149  3.23210  2.46667
C   2.78415  5.08901 -1.93249
C  -2.49664  3.74274  1.26923
C   2.68874  3.73809 -2.29534
C   4.62941 -1.06135  1.40709
H  -2.77943  1.86136 -3.28191
H  -0.48656  1.29217 -2.44802
H  -2.26394 -0.60386  1.04147
H  -4.51814 -0.04635  0.21269
H   2.99013  3.41638 -3.29794
H   2.14765  1.73823 -1.67260
H   1.65686  4.87719  1.28999
H   2.48508  6.54493 -0.34929
H   3.15879  5.82580 -2.65048
H  -0.36264  1.32299  3.46333
H  -2.65845  1.96117  4.18996
H  -4.01945  3.53517  2.80120
H  -3.08580  4.44102  0.66509
H  -0.80830  3.77687 -0.08750
H   3.15760  0.20996  2.33059
H   5.31278 -1.05050  2.26101
H   4.41218 -2.35870 -1.77120
H   2.27527 -1.12608 -1.69467
Si  0.06928 -3.25385 -0.15470
C   1.11214 -3.75759  1.33046
H   0.80854 -3.22778  2.25049
H   1.01262 -4.84373  1.51363
H   2.17794 -3.53411  1.14906
C   0.67027 -4.00518 -1.77779
H   0.48963 -5.09626 -1.77280
H   0.15011 -3.58087 -2.65480
H   1.75387 -3.84055 -1.90882
H   0.19808 -1.69565 -0.29461
C  -1.77341 -3.55027  0.11694
C  -2.31493 -3.65658  1.42188
C  -2.66175 -3.67799 -0.97867
C  -3.68354 -3.88532  1.62376
C  -4.03045 -3.90807 -0.78080
C  -4.54396 -4.01107  0.52154
H  -1.65894 -3.57519  2.29686
H  -2.28188 -3.60889 -2.00490
H  -4.07800 -3.97831  2.64147
H  -4.69603 -4.01856 -1.64394
H  -5.61139 -4.20145  0.67800
O  -4.96148  1.29820 -2.13515
C  -6.18956  0.95880 -1.47186
H  -6.28878 -0.13626 -1.36996
H  -6.24306  1.43914 -0.47896
H  -6.98838  1.34756 -2.11755
O   6.19437 -2.42935  0.32192
C   6.65307 -3.18128 -0.80411
H   5.96005 -4.01043 -1.03905
H   6.77503 -2.53413 -1.69221
H   7.62974 -3.59079 -0.51096
 
76
IIIH_OMe
P   1.38981 -0.20255  0.63618
C  -2.75821 -0.71446  0.49011
C   1.81562  0.23684  2.36899
C  -0.36477  0.22987  0.32909
C  -0.61767  1.62621 -0.13243
C  -1.30121 -0.73083  0.56763
C   2.42423  0.81897 -0.46983
C  -3.55406  0.40919  0.14806
C  -3.43555 -1.91607  0.79170
C   3.15704  0.43972  2.74510
C   2.74537  0.33890 -1.75216
C   2.83349  2.10983 -0.09074
C  -4.93410  0.32060  0.10977
C  -5.59138 -0.89261  0.41048
C   0.81009  0.28269  3.34966
C  -4.82359 -2.01979  0.75553
C  -0.72035  2.69538  0.78190
C  -1.09701  4.26889 -1.02945
C  -0.74799  1.91487 -1.49956
C  -0.95915  3.99271  0.34490
C   3.56848  2.89825 -0.97848
C   3.47971  0.69413  4.07994
C   2.47395  0.74273  5.05093
C   3.89670  2.41158 -2.24762
C   1.14145  0.53645  4.68404
C   3.48190  1.13395 -2.63381
C  -0.98943  3.21448 -1.95291
H  -5.54751  1.18494 -0.15132
H  -3.08402  1.36199 -0.08684
H  -2.85511 -2.80142  1.06753
H  -5.29679 -2.97106  0.99743
H   3.73053  0.75131 -3.62636
H   2.41798 -0.65094 -2.07461
H   2.57714  2.50722  0.89241
H   3.88285  3.89982 -0.67617
H   4.47478  3.03081 -2.93771
H   3.95334  0.41383  1.99856
H   4.52252  0.85828  4.36135
H   2.73000  0.94385  6.09377
H   0.35181  0.57633  5.43792
H  -0.23510  0.12745  3.07457
H  -0.67025  1.10559 -2.22976
H  -1.09140  3.39358 -3.02318
H  -1.04994  4.82092  1.05034
H  -0.62602  2.50507  1.85356
Si  1.97979 -2.49295  0.40083
C   1.08488 -3.41698  1.77338
H   0.01644 -3.57743  1.56789
H   1.55156 -4.41318  1.85858
H   1.18612 -2.91400  2.74747
C   3.83576 -2.49610  0.69442
H   4.07520 -2.17931  1.72047
H   4.20696 -3.52776  0.57124
H   4.38493 -1.85136 -0.00807
H  -0.92218 -1.70412  0.89482
C   1.52792 -3.10880 -1.31597
C   0.18867 -3.32735 -1.70134
C   2.54208 -3.42083 -2.24644
C  -0.12510 -3.83070 -2.96572
C   2.22999 -3.92813 -3.51096
C   0.89552 -4.13175 -3.87327
H  -0.63014 -3.10700 -1.01223
H   3.59397 -3.27623 -1.98663
H  -1.16970 -3.99246 -3.24252
H   3.03194 -4.16990 -4.21273
H   0.65048 -4.52944 -4.86114
O  -6.93069 -0.87116  0.34335
C  -7.67721 -2.04057  0.63467
H  -7.43163 -2.86047 -0.06187
H  -7.50844 -2.37950  1.67115
H  -8.73342 -1.77010  0.51279
O  -1.32658  5.55535 -1.35670
C  -1.49619  5.91824 -2.71395
H  -0.59351  5.69791 -3.31040
H  -2.36243  5.40519 -3.16704
H  -1.67617  7.00071 -2.72498

86
TS(III-IV)H_OMe
P  -0.02924 -0.68953  0.22753
C   2.67171  2.48480 -0.05252
C  -0.06782 -1.42873  1.92961
C   1.64460  0.12184  0.13933
C   2.87747 -0.71132  0.11337
C   1.60221  1.48370 -0.00116
C   0.10602 -2.15319 -0.89629
C   4.03434  2.24412  0.27734
C   2.32323  3.80461 -0.42733
C  -0.59864 -2.71143  2.18848
C  -0.67998 -2.12278 -2.06849
C   0.95650 -3.26005 -0.67768
C   4.98040  3.26030  0.21601
C   4.61195  4.56645 -0.18336
C   0.29082 -0.61526  3.02930
C   3.26509  4.83561 -0.50431
C   3.36419 -1.38960  1.25893
C   5.21365 -2.32680 -0.02070
C   3.58663 -0.87595 -1.09628
C   4.51373 -2.17695  1.19753
C   1.01289 -4.30572 -1.60954
C  -0.74769 -3.17150  3.50693
C  -0.37507 -2.36063  4.58834
C   0.22682 -4.26276 -2.77202
C   0.14480 -1.07912  4.34352
C  -0.61993 -3.16887 -3.00128
C   4.73879 -1.66936 -1.17426
H   6.02653  3.07552  0.47776
H   4.34875  1.24885  0.59873
H   1.27801  4.02724 -0.67377
H   2.94654  5.83625 -0.80750
H  -1.23659 -3.13005 -3.90603
H  -1.34337 -1.26875 -2.24910
H   1.57745 -3.30487  0.22239
H   1.67763 -5.15733 -1.42819
H   0.27474 -5.08235 -3.49726
H  -0.88594 -3.36307  1.35611
H  -1.14883 -4.17528  3.68632
H  -0.48390 -2.72516  5.61527
H   0.44355 -0.43879  5.18101
H   0.70216  0.38586  2.85114
H   3.22582 -0.37142 -1.99874
H   5.25447 -1.77036 -2.13282
H   4.89916 -2.68806  2.08498
H   2.84096 -1.28394  2.21382
Si -4.27404  0.43555  0.67825
C  -3.06161  1.75876  1.18958
H  -3.20747  2.72067  0.66832
H  -3.09920  1.93238  2.27926
H  -2.05017  1.37879  0.93902
C  -4.20183 -1.13334  1.67629
H  -4.98587 -1.85150  1.37964
H  -3.21835 -1.61491  1.52724
H  -4.31108 -0.91974  2.75419
H   0.59542  1.92066 -0.08560
C  -4.48716  0.21246 -1.16645
C  -3.72024  0.96517 -2.08954
C  -5.40440 -0.74002 -1.67583
C  -3.86889  0.77520 -3.47097
C  -5.55671 -0.92530 -3.05626
C  -4.78918 -0.16718 -3.95471
H  -2.98613  1.69555 -1.73048
H  -6.00422 -1.35233 -0.99122
H  -3.26249  1.35993 -4.17062
H  -6.26867 -1.66723 -3.43276
H  -4.90504 -0.31549 -5.03355
O   5.61272  5.48092 -0.21709
C   5.31500  6.82034 -0.60567
H   4.91601  6.86001 -1.63680
H   4.59075  7.28808  0.08768
H   6.26879  7.36528 -0.56087
O   6.31915 -3.11627  0.02131
C   7.07995 -3.30070 -1.16980
H   6.47683 -3.78222 -1.96292
H   7.47884 -2.33952 -1.54578
H   7.91519 -3.96062 -0.89431
C  -6.71672  2.00163  0.94248
O  -5.90854  1.07421  1.26577
C  -7.98968  2.09635  1.71013
C  -6.40388  2.97445 -0.14517
H  -8.00106  1.39452  2.55557
H  -7.30188  3.51560 -0.47811
H  -8.83403  1.87380  1.02719
H  -8.14663  3.13453  2.05740
H  -5.91138  2.46977 -0.99459
H  -5.68484  3.71863  0.25422
 
63
TS(II-III)O_CF3
P   0.24448  1.66532  1.17546
C  -1.47290 -0.96481 -0.37535
C  -1.45031  1.35224  1.81115
C   0.86504  0.08165  0.30066
C   2.33670 -0.03846  0.16718
C  -0.10302 -0.71717 -0.08167
C   0.04349  2.86329 -0.19832
C  -2.04202 -0.40090 -1.54926
C  -2.28730 -1.74016  0.49251
C  -1.53986  0.76809  3.09590
C   0.50073  2.63159 -1.51316
C  -0.47926  4.13593  0.13455
C  -3.39993 -0.57407 -1.82002
C  -4.20026 -1.31566 -0.93388
C  -2.63323  1.73365  1.14116
C  -3.64127 -1.91029  0.21319
C   2.89965 -0.58512 -1.01042
C   5.13124 -0.25752 -0.10965
C   3.19536  0.42004  1.18916
C   4.28602 -0.69085 -1.14662
C  -0.56522  5.14004 -0.83740
C  -2.79107  0.54545  3.68604
C  -3.96245  0.92012  3.00876
C  -0.11785  4.89766 -2.14581
C  -3.88187  1.51576  1.73983
C   0.41705  3.64507 -2.47913
C   4.58357  0.30295  1.05466
H  -3.84364 -0.13636 -2.71874
H  -1.41233  0.17958 -2.22888
H  -1.85338 -2.18380  1.39272
H  -4.27496 -2.49663  0.88427
H   0.77400  3.45329 -3.49644
H   0.92867  1.66229 -1.78824
H  -0.81941  4.34370  1.15561
H  -0.97699  6.11826 -0.56864
H  -0.18112  5.68649 -2.90221
H  -0.62515  0.50575  3.64112
H  -2.85133  0.09938  4.68432
H  -4.93969  0.75975  3.47615
H  -4.79600  1.80748  1.21248
H  -2.57634  2.20694  0.15587
H   2.77119  0.86970  2.09274
H   5.24377  0.65734  1.85136
H   4.71762 -1.09573 -2.06686
H   2.24517 -0.91121 -1.82385
C   1.16413 -3.42690  0.11199
O   0.65710 -2.57100 -0.63262
C   1.52374 -4.76525 -0.47800
C   1.45977 -3.18062  1.56614
H   1.39233 -4.75896 -1.56911
H   0.85539 -2.35514  1.96943
H   0.87249 -5.53916 -0.02949
H   2.56257 -5.03028 -0.21141
H   2.52726 -2.89684  1.64648
H   1.32230 -4.09789  2.16154
C   6.63136 -0.43427 -0.23932
F   7.30664  0.45935  0.51319
F   7.00339 -1.67310  0.16906
F   7.03629 -0.29599 -1.52081
C  -5.69508 -1.41893 -1.17757
F  -5.99107 -1.35249 -2.49081
F  -6.19906 -2.57003 -0.68756
F  -6.33798 -0.39605 -0.56029
 
63
IIIO_CF3
P   0.20556  1.38490  1.17705
C  -1.66679 -1.23592 -0.26834
C  -1.60029  1.59507  1.37260
C   0.63742 -0.20947  0.36699
C   2.11246 -0.36354  0.20324
C  -0.23738 -1.22789  0.05711
C   0.76728  2.68232  0.00989
C  -2.23456 -0.18932 -1.03148
C  -2.49890 -2.30195  0.14932
C  -2.27448  0.78733  2.31689
C   0.88888  2.48528 -1.38255
C   1.09829  3.93980  0.56213
C  -3.59880 -0.18585 -1.32522
C  -4.42012 -1.22961 -0.86659
C  -2.31093  2.61795  0.70733
C  -3.86466 -2.29745 -0.14319
C   2.63261 -0.92473 -0.99022
C   4.90533 -0.59550 -0.19749
C   3.02794  0.09617  1.18058
C   4.01086 -1.03883 -1.18815
C   1.52310  4.98536 -0.26838
C  -3.64460  0.95989  2.54323
C  -4.35094  1.96374  1.85983
C   1.64124  4.78155 -1.65181
C  -3.67861  2.79942  0.95578
C   1.32764  3.53114 -2.20633
C   4.40940 -0.01826  0.98102
H  -4.02940  0.62457 -1.91985
H  -1.59537  0.61421 -1.40624
H  -2.08281 -3.13551  0.72402
H  -4.50403 -3.11901  0.19154
H   1.42150  3.36971 -3.28534
H   0.64555  1.51325 -1.82523
H   1.02398  4.09974  1.64388
H   1.77293  5.95794  0.16790
H   1.98190  5.59678 -2.29838
H  -1.72513  0.02212  2.87809
H  -4.16191  0.32055  3.26606
H  -5.42164  2.10013  2.04216
H  -4.22171  3.59582  0.43622
H  -1.79537  3.26897 -0.00607
H   2.64958  0.54413  2.10535
H   5.10457  0.34691  1.74257
H   4.39796 -1.45215 -2.12448
H   1.94692 -1.24308 -1.78267
C   0.99547 -3.25008  0.71097
O   0.29468 -2.56876 -0.13252
C   1.51035 -4.54199  0.18872
C   1.26702 -2.79713  2.09507
H   1.15478 -4.73063 -0.83389
H   0.49951 -2.08875  2.44649
H   1.21572 -5.36689  0.86310
H   2.61813 -4.51452  0.19948
H   2.23874 -2.26096  2.11644
H   1.35411 -3.66747  2.76533
C   6.39688 -0.78163 -0.39106
F   7.10898  0.11526  0.32215
F   6.77979 -2.01902  0.01384
F   6.74559 -0.65943 -1.69024
C  -5.91392 -1.16842 -1.11249
F  -6.19706 -0.61197 -2.31029
F  -6.47947 -2.39369 -1.07481
F  -6.52144 -0.41160 -0.16360
 
65
TS(II-III)O_OMe
P   0.24986  1.48659  1.22874
C  -1.40773 -1.09440 -0.56938
C  -1.53813  1.24976  1.60360
C   0.85052 -0.06473  0.33552
C   2.32363 -0.19552  0.26366
C  -0.07416 -0.91479 -0.10331
C   0.29316  2.77782 -0.08198
C  -1.83281 -0.43441 -1.76127
C  -2.33643 -1.93520  0.09949
C  -1.84465  0.59120  2.81589
C   0.71335  2.55149 -1.40858
C  -0.03548  4.09383  0.31792
C  -3.12268 -0.59577 -2.24196
C  -4.03905 -1.43327 -1.55742
C  -2.58868  1.77179  0.82105
C  -3.63214 -2.10625 -0.37794
C   2.94372 -0.71393 -0.89720
C   5.15094 -0.39535  0.07632
C   3.15904  0.23760  1.32599
C   4.33461 -0.81543 -0.99871
C   0.02706  5.14999 -0.59944
C  -3.17631  0.43145  3.22162
C  -4.21562  0.95157  2.43416
C   0.44046  4.91421 -1.92024
C  -3.91922  1.62457  1.23879
C   0.78765  3.61604 -2.31978
C   4.54413  0.13030  1.24054
H  -3.46043 -0.09092 -3.15143
H  -1.12911  0.21043 -2.29497
H  -2.03562 -2.44868  1.01794
H  -4.32636 -2.75067  0.16633
H   1.11845  3.42760 -3.34677
H   0.99381  1.54412 -1.73286
H  -0.34277  4.29322  1.35133
H  -0.23773  6.16277 -0.27810
H   0.49778  5.74267 -2.63378
H  -1.03246  0.22204  3.45431
H  -3.40208 -0.07542  4.16599
H  -5.25555  0.84788  2.76193
H  -4.72758  2.04319  0.62969
H  -2.36492  2.30342 -0.10934
H   2.70580  0.65982  2.22908
H   5.18928  0.45726  2.06112
H   4.77594 -1.20155 -1.92104
H   2.32502 -1.02446 -1.74521
C   1.12310 -3.41132  0.37517
O   0.69902 -2.60979 -0.48382
C   1.53555 -4.77817 -0.09194
C   1.26712 -3.05711  1.82475
H   1.46741 -4.85749 -1.18587
H   0.47466 -2.36271  2.14530
H   0.88277 -5.53440  0.38348
H   2.56511 -4.99057  0.24959
H   2.23095 -2.52191  1.94041
H   1.29169 -3.95426  2.46167
O   6.50047 -0.44773  0.08390
C   7.19180 -0.93819 -1.06761
H   6.92238 -1.99007 -1.27715
H   6.97858 -0.31496 -1.95547
H   8.26105 -0.87494 -0.82220
O  -5.26342 -1.52653 -2.10181
C  -6.26047 -2.35407 -1.48710
H  -5.93470 -3.40930 -1.46023
H  -6.48834 -2.00240 -0.46489
H  -7.15340 -2.25828 -2.11964
 
65
IIIO_OMe
P   0.24986  1.48659  1.22874
C  -1.40773 -1.09440 -0.56938
C  -1.53813  1.24976  1.60360
C   0.85052 -0.06473  0.33552
C   2.32363 -0.19552  0.26366
C  -0.07416 -0.91479 -0.10331
C   0.29316  2.77782 -0.08198
C  -1.83281 -0.43441 -1.76127
C  -2.33643 -1.93520  0.09949
C  -1.84465  0.59120  2.81589
C   0.71335  2.55149 -1.40858
C  -0.03548  4.09383  0.31792
C  -3.12268 -0.59577 -2.24196
C  -4.03905 -1.43327 -1.55742
C  -2.58868  1.77179  0.82105
C  -3.63214 -2.10625 -0.37794
C   2.94372 -0.71393 -0.89720
C   5.15094 -0.39535  0.07632
C   3.15904  0.23760  1.32599
C   4.33461 -0.81543 -0.99871
C   0.02706  5.14999 -0.59944
C  -3.17631  0.43145  3.22162
C  -4.21562  0.95157  2.43416
C   0.44046  4.91421 -1.92024
C  -3.91922  1.62457  1.23879
C   0.78765  3.61604 -2.31978
C   4.54413  0.13030  1.24054
H  -3.46043 -0.09092 -3.15143
H  -1.12911  0.21043 -2.29497
H  -2.03562 -2.44868  1.01794
H  -4.32636 -2.75067  0.16633
H   1.11845  3.42760 -3.34677
H   0.99381  1.54412 -1.73286
H  -0.34277  4.29322  1.35133
H  -0.23773  6.16277 -0.27810
H   0.49778  5.74267 -2.63378
H  -1.03246  0.22204  3.45431
H  -3.40208 -0.07542  4.16599
H  -5.25555  0.84788  2.76193
H  -4.72758  2.04319  0.62969
H  -2.36492  2.30342 -0.10934
H   2.70580  0.65982  2.22908
H   5.18928  0.45726  2.06112
H   4.77594 -1.20155 -1.92104
H   2.32502 -1.02446 -1.74521
C   1.12310 -3.41132  0.37517
O   0.69902 -2.60979 -0.48382
C   1.53555 -4.77817 -0.09194
C   1.26712 -3.05711  1.82475
H   1.46741 -4.85749 -1.18587
H   0.47466 -2.36271  2.14530
H   0.88277 -5.53440  0.38348
H   2.56511 -4.99057  0.24959
H   2.23095 -2.52191  1.94041
H   1.29169 -3.95426  2.46167
O   6.50047 -0.44773  0.08390
C   7.19180 -0.93819 -1.06761
H   6.92238 -1.99007 -1.27715
H   6.97858 -0.31496 -1.95547
H   8.26105 -0.87494 -0.82220
O  -5.26342 -1.52653 -2.10181
C  -6.26047 -2.35407 -1.48710
H  -5.93470 -3.40930 -1.46023
H  -6.48834 -2.00240 -0.46489
H  -7.15340 -2.25828 -2.11964
 
63
TS(II-III)P_CF3
P   0.53906  1.44486  0.09113
C  -1.78922 -1.48452 -0.19476
C  -0.48946  1.43639  1.60059
C   0.82290 -0.95339 -0.19004
C   2.23336 -1.27800 -0.16814
C  -0.39879 -1.21522 -0.19949
C  -0.54367  1.84898 -1.33369
C  -2.41372 -1.94316  0.99789
C  -2.56722 -1.33784 -1.37489
C   0.23799  1.42857  2.81520
C  -0.22850  1.26201 -2.58254
C  -1.55302  2.83894 -1.27876
C  -3.77597 -2.24145  1.00473
C  -4.53787 -2.07669 -0.16615
C  -1.90135  1.41775  1.64254
C  -3.93131 -1.62938 -1.35363
C   2.66774 -2.36432  0.62912
C   4.94973 -2.01882 -0.12458
C   3.18306 -0.56419 -0.93395
C   4.01691 -2.72831  0.64930
C  -2.24716  3.20393 -2.44046
C  -0.43233  1.42839  4.04360
C  -1.83640  1.42762  4.07469
C  -1.94349  2.59693 -3.66838
C  -2.56658  1.41709  2.87629
C  -0.92977  1.62802 -3.73837
C   4.52905 -0.93716 -0.91706
H  -4.25416 -2.60878  1.91728
H  -1.81645 -2.06650  1.90538
H  -2.08951 -1.00068 -2.29824
H  -4.53015 -1.52450 -2.26276
H  -0.67915  1.16118 -4.69659
H   0.56182  0.50600 -2.65016
H  -1.77704  3.34437 -0.33534
H  -3.02618  3.97143 -2.38530
H  -2.48904  2.88576 -4.57270
H   1.33450  1.42488  2.79498
H   0.13911  1.42852  4.97745
H  -2.36196  1.43029  5.03532
H  -3.66122  1.40564  2.90054
H  -2.48275  1.39514  0.71668
H   2.86012  0.28103 -1.54915
H   5.26038 -0.38539 -1.51477
H   4.34938 -3.56342  1.27252
H   1.94090 -2.91817  1.23001
C   1.79466  4.32434  0.30112
O   0.76010  3.64153  0.41544
C   3.09478  3.75670 -0.19785
C   1.73254  5.78336  0.66002
H   3.13131  2.66477 -0.06477
H   0.69472  6.10001  0.83481
H   3.95555  4.24372  0.28855
H   3.16561  3.98086 -1.28045
H   2.20173  6.39407 -0.13159
H   2.32753  5.94489  1.57940
C   6.40506 -2.44166 -0.14087
F   6.65032 -3.30566 -1.15283
F   7.22387 -1.37747 -0.31348
F   6.75737 -3.05450  1.01045
C  -6.03167 -2.33905 -0.13417
F  -6.34665 -3.30126  0.75858
F  -6.70334 -1.21722  0.22457
F  -6.49530 -2.71895 -1.34345
 
65
TS(II-III)P_OMe
P   0.60673  1.05334  0.11596
C  -1.89309 -1.75720 -0.05678
C  -0.32122  1.17800  1.68011
C   0.75722 -1.55051 -0.07493
C   2.15921 -1.83337 -0.05037
C  -0.48766 -1.59624 -0.08131
C  -0.55153  1.51796 -1.22861
C  -2.56478 -2.02121  1.17439
C  -2.66447 -1.71117 -1.24783
C   0.47880  1.21957  2.84868
C  -0.35772  0.90243 -2.48821
C  -1.50079  2.56162 -1.11802
C  -3.93580 -2.22972  1.20281
C  -4.69360 -2.17990  0.00653
C  -1.72854  1.18506  1.81066
C  -4.04389 -1.91692 -1.22218
C   2.82153 -2.06673  1.18593
C   4.92710 -2.43359  0.02096
C   2.91841 -1.90106 -1.24218
C   4.17903 -2.36150  1.22012
C  -2.25187  2.95449 -2.23399
C  -0.11396  1.29737  4.11344
C  -1.51360  1.32000  4.23043
C  -2.06803  2.31908 -3.47184
C  -2.31615  1.25797  3.08102
C  -1.11704  1.29410 -3.59817
C   4.28378 -2.19961 -1.21502
H  -4.45891 -2.44484  2.13902
H  -1.98497 -2.07024  2.10026
H  -2.16650 -1.51956 -2.20215
H  -4.60721 -1.88136 -2.15776
H  -0.96136  0.80406 -4.56511
H   0.38744  0.10609 -2.59394
H  -1.63277  3.08467 -0.16622
H  -2.98126  3.76559 -2.13670
H  -2.65816  2.62966 -4.34043
H   1.57157  1.19784  2.76000
H   0.51378  1.33933  5.00956
H  -1.97867  1.38049  5.22000
H  -3.40729  1.26279  3.17276
H  -2.36557  1.12184  0.92431
H   2.42637 -1.73480 -2.20581
H   4.83688 -2.25867 -2.15569
H   4.69458 -2.55417  2.16546
H   2.24976 -2.02478  2.11799
C   2.05952  3.82215 -0.14770
O   1.09113  3.23981  0.37244
C   2.94045  3.15338 -1.16891
C   2.33847  5.24777  0.24022
H   3.08622  2.09101 -0.91009
H   1.56160  5.62876  0.91791
H   3.90662  3.66773 -1.28322
H   2.41434  3.18525 -2.14280
H   2.40583  5.87647 -0.66646
H   3.32798  5.29952  0.73276
O   6.23791 -2.73237  0.16122
C   7.05627 -2.86192 -1.00336
H   6.68570 -3.66801 -1.66308
H   7.10269 -1.91157 -1.56717
H   8.05930 -3.11970 -0.63563
O  -6.01725 -2.39954  0.14162
C  -6.85648 -2.39641 -1.01768
H  -6.83978 -1.41064 -1.51772
H  -6.55026 -3.18323 -1.73084
H  -7.87056 -2.60610 -0.65027
 
48
HP1
P   0.86771 -0.85152  0.15109
C  -2.10038 -1.56444  0.14652
C   1.74070 -0.20265  1.64407
C  -0.50945  0.56181 -0.14804
C  -1.24042  1.82136 -0.31480
C  -0.88994 -0.73387  0.07798
C   1.84697 -0.71118 -1.40383
C  -3.35714 -1.06337 -0.26956
C  -2.02632 -2.89564  0.61792
C   2.64486 -1.04389  2.32141
C   2.28343 -1.87651 -2.06095
C   2.17548  0.55025 -1.93457
C  -4.49923 -1.86932 -0.20734
C  -4.41348 -3.18827  0.26891
C   1.54475  1.11285  2.10240
C  -3.17273 -3.69796  0.68043
C  -2.12466  2.28453  0.69476
C  -2.57002  4.31974 -0.56421
C  -1.03703  2.64755 -1.44870
C  -2.76978  3.52151  0.57325
C   2.93078  0.64350 -3.11149
C   3.34108 -0.57626  3.44508
C   3.13743  0.73487  3.90095
C   3.34529 -0.52219 -3.77618
C   2.23787  1.57724  3.22897
C   3.01762 -1.78178 -3.25275
C  -1.70609  3.87088 -1.57592
H  -5.31015 -3.81588  0.31635
H  -5.46474 -1.46732 -0.53440
H  -3.42772 -0.03817 -0.64604
H  -1.05951 -3.29698  0.94021
H  -3.09750 -4.72619  1.05148
H   3.33729 -2.69266 -3.77099
H   2.04334 -2.85949 -1.63840
H   1.83736  1.45386 -1.41578
H   3.19670  1.62772 -3.51287
H   3.92709 -0.44784 -4.70162
H   2.79928 -2.06962  1.96594
H   4.04128 -1.23782  3.96712
H   3.67944  1.10040  4.78023
H   2.07618  2.60154  3.58235
H   0.84401  1.76578  1.57163
H  -0.36049  2.30909 -2.24049
H  -1.54584  4.48343 -2.47056
H  -3.08171  5.28342 -0.66074
H  -3.44140  3.86103  1.37026
H  -2.29266  1.66322  1.58139
H   1.30658 -2.23734  0.39260
 
48
HP2
P   0.54220 -0.57060 -0.69861
C  -2.76329 -0.46654 -0.65669
C   2.34534  0.06455 -0.83759
C  -0.48845  0.73528 -0.07538
C  -0.52014  2.09608  0.48018
C  -1.32468 -0.28691 -0.46020
C   0.86509 -2.04173  0.37233
C  -3.64985  0.62652 -0.83820
C  -3.29483 -1.77787 -0.73363
C   2.96699  0.15285 -2.09556
C  -0.03711 -2.38476  1.39530
C   1.99609 -2.85140  0.14860
C  -5.01126  0.41140 -1.07739
C  -5.52411 -0.89611 -1.12690
C   3.04110  0.53760  0.29443
C  -4.66134 -1.98956 -0.95206
C  -1.51280  2.46895  1.41879
C  -0.55864  4.69942  1.59022
C   0.45845  3.05134  0.11796
C  -1.52900  3.75651  1.96723
C   2.20837 -3.99824  0.92809
C   4.25882  0.68991 -2.22837
C   4.94179  1.15024 -1.09336
C   1.31162 -4.32754  1.95551
C   4.33043  1.07334  0.17000
C   0.19223 -3.51489  2.19303
C   0.43268  4.34104  0.66401
H  -6.59198 -1.06096 -1.30821
H  -5.68008  1.26710 -1.22399
H  -3.25518  1.64715 -0.80323
H  -2.61464 -2.62807 -0.61402
H  -5.05511 -3.01110 -0.99747
H  -0.50754 -3.76405  2.99835
H  -0.92183 -1.76015  1.56334
H   2.71384 -2.58393 -0.63452
H   3.08179 -4.63137  0.73673
H   1.48541 -5.21654  2.57181
H   2.43246 -0.20436 -2.98792
H   4.73122  0.74968 -3.21580
H   5.94886  1.57102 -1.19098
H   4.86326  1.43267  1.05807
H   2.57111  0.48325  1.28515
H   1.23577  2.77615 -0.60169
H   1.19373  5.07058  0.36542
H  -0.57394  5.70714  2.01961
H  -2.30206  4.02661  2.69551
H  -2.26627  1.73412  1.72186
H   0.53720 -0.96270 -2.08104
 

 

 
