103
Sulfonylyldiide complex formation - reactant (doublet) 
Ce      0.55928      8.48672      4.13560
S      -1.07913      5.98339      5.17864
P       1.11873      4.47977      3.82837
O      -1.19755      7.47588      5.50447
O      -2.24454      5.42026      4.44786
C      -0.94191      8.12613      1.81859
C       0.19075      8.90666      1.43348
C       0.06181     10.19115      2.05037
C      -1.13495     10.19216      2.83293
C      -1.75498      8.91717      2.67809
C      -1.31163      6.77724      1.28010
H      -0.43564      6.20599      0.96121
H      -1.96929      6.87758      0.40567
H      -1.83656      6.17767      2.02692
C       1.15819      8.59300      0.32795
H       2.17448      8.93668      0.54947
H       0.85352      9.08559     -0.60670
H       1.20526      7.52134      0.11497
C       0.84920     11.39975      1.63859
H       0.74264     12.22430      2.34561
H       0.49450     11.76458      0.66431
H       1.91731     11.18934      1.52458
C      -1.75553     11.37641      3.51627
H      -2.29192     11.08585      4.42479
H      -2.47956     11.87833      2.85921
H      -1.00987     12.12465      3.79924
C      -3.10264      8.53790      3.21426
H      -3.19633      7.46041      3.36374
H      -3.89171      8.85598      2.51889
H      -3.30315      9.01293      4.17853
C       1.47613      9.94544      6.25477
C       2.11690     10.55454      5.13420
C       3.06367      9.62607      4.60023
C       3.03017      8.45607      5.40962
C       2.05318      8.65083      6.42771
C       0.52487     10.62973      7.19347
H      -0.08541     11.37569      6.67618
H       1.06205     11.15031      7.99914
H      -0.16413      9.92325      7.66495
C       2.02658     12.01392      4.79916
H       2.44316     12.23870      3.81559
H       2.59751     12.60182      5.53082
H       1.00001     12.39306      4.82483
C       4.05882      9.89678      3.50957
H       4.29723      8.98863      2.94718
H       5.00316     10.28106      3.91928
H       3.69555     10.64163      2.79553
C       3.99422      7.31171      5.35990
H       3.51698      6.36702      5.63302
H       4.82167      7.47563      6.06521
H       4.43192      7.18090      4.36766
C       1.82988      7.72471      7.58512
H       1.04165      8.09314      8.24565
H       2.74110      7.63461      8.19117
H       1.54532      6.71686      7.26665
C       0.41973      5.92078      4.42537
C      -1.23250      5.19963      6.80013
C      -1.19403      5.96463      7.96175
H      -1.06845      7.03796      7.88502
C      -1.35425      5.34362      9.19965
H      -1.33269      5.94663     10.10454
C      -1.55426      3.96380      9.29816
C      -1.60318      3.21579      8.11345
H      -1.77174      2.14260      8.16405
C      -1.45570      3.82287      6.87262
H      -1.53018      3.23280      5.96524
C      -1.74590      3.29586     10.63386
H      -1.12205      2.40046     10.72622
H      -2.78659      2.97815     10.77009
H      -1.49560      3.96857     11.45861
C       2.76070      4.87722      3.13092
C       2.85301      5.89323      2.17054
H       1.96806      6.46230      1.90416
C       4.07625      6.17685      1.56529
H       4.13424      6.95897      0.81372
C       5.21741      5.45650      1.91889
H       6.17032      5.67973      1.44670
C       5.13107      4.44579      2.87454
H       6.01602      3.88151      3.15496
C       3.90582      4.15122      3.47433
H       3.84723      3.35609      4.21066
C       1.45527      3.19101      5.09941
C       1.92464      3.60567      6.35285
H       2.03024      4.66697      6.55525
C       2.23559      2.66936      7.33460
H       2.59798      3.00398      8.30241
C       2.06911      1.30817      7.07929
H       2.30713      0.57710      7.84726
C       1.59158      0.88765      5.83934
H       1.45526     -0.17127      5.63737
C       1.28813      1.82308      4.85043
H       0.92077      1.48717      3.88594
C       0.32094      3.51759      2.46428
C      -1.07024      3.34637      2.44052
H      -1.69022      3.84034      3.18412
C      -1.66360      2.58054      1.43810
H      -2.74351      2.46125      1.42707
C      -0.88318      1.98250      0.45009
H      -1.35105      1.39077     -0.33217
C       0.49995      2.15337      0.46433
H       1.11575      1.69655     -0.30572
C       1.10054      2.91569      1.46490
H       2.17874      3.04116      1.46298
103
Sulfonylyldiide complex formation - reactant (quartet) 
Ce      0.53421      8.60167      4.09267
S      -1.08145      6.02325      5.21484
P       1.20214      4.27527      3.92674
O      -1.12636      7.50381      5.56204
O      -2.22552      5.50817      4.43107
C      -0.93189      8.15807      1.78099
C       0.19665      8.94592      1.39379
C       0.04545     10.23925      1.98428
C      -1.16476     10.24205      2.75244
C      -1.76554      8.95712      2.61682
C      -1.28818      6.80703      1.23742
H      -0.40496      6.22212      0.96911
H      -1.89753      6.91039      0.32928
H      -1.86151      6.21897      1.95670
C       1.19478      8.60367      0.32545
H       2.18928      9.00837      0.53913
H       0.88367      9.01654     -0.64472
H       1.29620      7.52350      0.19099
C       0.82879     11.45308      1.57977
H       0.74779     12.26155      2.30923
H       0.44914     11.84379      0.62552
H       1.89047     11.23605      1.43067
C      -1.81274     11.43765      3.38756
H      -2.41955     11.15507      4.25248
H      -2.47824     11.94777      2.67702
H      -1.07943     12.17556      3.72440
C      -3.11528      8.57460      3.14724
H      -3.21588      7.49515      3.27407
H      -3.90374      8.90910      2.45959
H      -3.31470      9.03334      4.12018
C       1.45693      9.92716      6.27508
C       2.04188     10.63147      5.18133
C       3.00247      9.77163      4.55975
C       3.03927      8.55198      5.29247
C       2.07871      8.64120      6.34297
C       0.50284     10.49580      7.28630
H       0.00572     11.39481      6.91097
H       1.02554     10.77677      8.21112
H      -0.28122      9.78225      7.55909
C       1.86478     12.09638      4.91121
H       2.25637     12.38145      3.93286
H       2.41127     12.68653      5.65876
H       0.81877     12.41465      4.96061
C       3.96156     10.14103      3.46613
H       4.16368      9.29330      2.80358
H       4.92660     10.46309      3.88022
H       3.58787     10.96332      2.85055
C       4.07661      7.48144      5.15493
H       3.71901      6.51624      5.51925
H       4.96828      7.74171      5.74283
H       4.39541      7.33822      4.12033
C       1.93211      7.65858      7.46689
H       1.03149      7.85216      8.05278
H       2.78453      7.73111      8.15576
H       1.88365      6.62036      7.12487
C       0.40198      5.94484      4.28191
C      -1.16527      5.20237      6.80336
C      -1.17755      5.96379      7.97003
H      -1.11289      7.04311      7.90432
C      -1.31385      5.32132      9.19746
H      -1.33464      5.91392     10.10867
C      -1.42937      3.92967      9.27675
C      -1.42955      3.19079      8.08561
H      -1.51972      2.10904      8.12191
C      -1.30940      3.81475      6.85151
H      -1.32250      3.22373      5.94329
C      -1.53867      3.23281     10.60534
H      -0.60551      2.70992     10.84597
H      -2.33531      2.48197     10.59708
H      -1.74373      3.93809     11.41500
C       2.82796      4.80548      3.29518
C       2.88805      5.75872      2.26317
H       1.98761      6.29031      1.97219
C       4.09392      6.02180      1.61441
H       4.12111      6.74913      0.80722
C       5.25850      5.35914      1.99917
H       6.19892      5.56962      1.49741
C       5.20616      4.41119      3.02715
H       6.10764      3.88600      3.33049
C       3.99846      4.11919      3.65401
H       3.95422      3.35230      4.42114
C       1.45951      3.02446      5.13599
C       2.18981      3.33985      6.33155
H       2.67670      4.30723      6.42911
C       2.29779      2.41816      7.35812
H       2.87405      2.68160      8.24255
C       1.67885      1.16181      7.27887
H       1.76854      0.44621      8.08989
C       0.93779      0.84858      6.11972
H       0.46574     -0.12745      6.02901
C       0.81730      1.74558      5.07824
H       0.25509      1.46765      4.19164
C       0.36331      3.50380      2.49668
C      -1.03068      3.37688      2.43953
H      -1.65265      3.83891      3.19894
C      -1.62451      2.67088      1.39277
H      -2.70613      2.57470      1.35931
C      -0.83861      2.09768      0.39529
H      -1.30547      1.54919     -0.41850
C       0.54859      2.23102      0.44155
H       1.16740      1.78574     -0.33250
C       1.14932      2.93249      1.48502
H       2.22978      3.02692      1.51881
105
Sulfonylyldiide complex formation - CO insertion adduct 
C       0.16899      3.10376      2.30549
C       0.31504      4.33619      1.58158
C       1.70420      4.54662      1.34751
C       2.42101      3.44964      1.92923
C       1.47305      2.57282      2.53214
Ce      1.05689      2.33826     -0.15915
C       0.84203      1.80749     -2.82691
C       1.09515      3.21898     -2.75130
C       2.42651      3.39751     -2.27594
C       3.00049      2.09795     -2.06431
C       2.02702      1.12479     -2.42151
C       0.20767      4.30573     -3.28586
C       3.19464      4.68578     -2.28762
C       4.42745      1.82383     -1.68673
C       2.21654     -0.35961     -2.45815
C      -0.37267      1.13851     -3.40299
C      -0.76295      5.35298      1.34049
C       2.30663      5.82604      0.84701
C       3.91305      3.33250      2.04574
C       1.78790      1.36112      3.35500
C      -1.10152      2.55972      2.89316
C      -1.23661      2.77726     -0.60308
O      -2.31874      3.11851     -0.85612
O       1.07415      0.12537      0.44226
S       0.09247     -1.05155      0.78267
O      -0.65932     -0.72116      2.03333
C      -0.67206     -1.50087     -0.57184
P      -2.07665     -2.41900     -0.49113
C      -3.61046     -1.54220      0.03085
C      -4.71993     -2.19940      0.57829
C      -5.86735     -1.48046      0.91146
C      -5.91521     -0.10271      0.70225
C      -4.81106      0.55735      0.16368
C      -3.66365     -0.15897     -0.16758
C      -2.44756     -3.00661     -2.18841
C      -3.71857     -3.46796     -2.55245
C      -3.95307     -3.92936     -3.84610
C      -2.92268     -3.93117     -4.78626
C      -1.65725     -3.46671     -4.43032
C      -1.42030     -3.00488     -3.13684
C      -2.08448     -3.93795      0.54897
C      -1.99995     -5.21952     -0.00780
C      -1.93174     -6.34228      0.81636
C      -1.94513     -6.19506      2.20173
C      -2.01856     -4.92002      2.76361
C      -2.08506     -3.79508      1.94593
C       1.31292     -2.28550      1.30890
C       1.97100     -3.06494      0.35861
C       2.90426     -4.01007      0.77007
C       3.18962     -4.20410      2.12877
C       2.50262     -3.42538      3.06475
C       1.56889     -2.47038      2.66454
C       4.21169     -5.22201      2.56145
H      -4.68445     -3.26998      0.76063
H      -0.44889     -2.62159     -2.83680
H      -2.79033      0.34602     -0.56899
H      -2.12061     -2.80194      2.38527
H       1.72394     -2.93994     -0.69101
H      -4.53113     -3.45560     -1.83190
H       1.02301     -1.87932      3.39201
H       4.82731      2.57714     -1.00046
H       5.07480      1.82452     -2.57375
H       4.53983      0.84711     -1.20758
H      -0.57801      5.94286      0.43796
H      -0.81841      6.05568      2.18259
H      -1.74893      4.89517      1.23509
H       2.69401     -3.57285      4.12555
H       3.41332     -4.61822      0.02511
H      -4.83625      1.63167      0.00509
H      -0.85358     -3.45995     -5.16192
H      -3.10854     -4.28867     -5.79565
H      -1.98477      2.95045      2.38088
H      -1.18676      2.84643      3.95003
H      -1.13904      1.46807      2.83436
H      -6.80955      0.45607      0.96541
H      -6.72154     -1.99706      1.34134
H       2.56278      5.55325     -2.08134
H       3.64953      4.84663     -3.27430
H       4.00961      4.68676     -1.55846
H      -0.85135      4.04685     -3.21189
H       0.42414      4.49399     -4.34599
H       0.35109      5.25136     -2.75447
H       3.31428      5.68558      0.44907
H       2.38273      6.55436      1.66551
H       1.70194      6.29129      0.06298
H      -1.89461     -7.07088      2.84324
H      -1.99137     -5.34188     -1.08667
H       0.96947      0.63923      3.31490
H       1.94999      1.64318      4.40406
H       2.69131      0.85166      3.00823
H      -2.02137     -4.79996      3.84361
H      -4.94356     -4.28122     -4.12164
H      -0.63953      0.24169     -2.83379
H      -0.18761      0.83588     -4.44238
H      -1.24079      1.80300     -3.41008
H       3.02962     -0.68080     -1.80231
H       2.46304     -0.68706     -3.47728
H       1.30781     -0.87826     -2.13414
H       4.24637      2.29033      2.02698
H       4.26433      3.76295      2.99281
H       4.43211      3.86369      1.24253
H      -1.87051     -7.33274      0.37320
H       4.14193     -5.42943      3.63294
H       4.08550     -6.16864      2.02561
H       5.23114     -4.87095      2.35931
105
Sulfonylyldiide complex formation - CO insertion TS 
C       0.11833      0.20906      2.21235
C       1.46668      0.49307      2.46810
C       2.35908      0.60800      1.39926
C       1.91270      0.43892      0.08990
C       0.57166      0.15225     -0.15978
C      -0.32508      0.03781      0.90275
P       2.10185      0.65419      4.17954
C       3.55392      1.52205      4.11286
C       3.56488      3.66921      3.07534
O       2.64466      3.71106      2.36988
C       2.15807     -1.07237      4.82759
C       1.76768     -2.16239      4.03859
C       1.84714     -3.46104      4.53939
C       2.31541     -3.68684      5.83163
C       2.71564     -2.60841      6.61977
C       2.64551     -1.30829      6.12448
C       0.67747      1.43244      5.05881
C       0.12210      0.90683      6.22982
C      -0.92818      1.56516      6.87040
C      -1.43969      2.74851      6.34463
C      -0.89624      3.27652      5.17249
C       0.15695      2.62677      4.53542
S       4.65349      1.46761      5.32380
C       5.74065      0.02682      5.19068
C       5.79547     -0.72705      4.02389
C       6.65914     -1.81883      3.94873
C       7.47481     -2.17071      5.02848
C       7.39303     -1.40277      6.19860
C       6.53445     -0.31260      6.28717
C       8.42744     -3.33315      4.93631
O       4.20770      1.45302      6.74906
O       5.68786      2.60422      5.11369
Ce      5.62367      4.70320      4.09415
C       6.44253      5.03194      1.51732
C       7.37340      5.78316      2.29498
C       8.16112      4.86118      3.06324
C       7.72724      3.54561      2.74568
C       6.66054      3.64457      1.80561
C       8.34552      2.27092      3.23277
C       9.35561      5.20890      3.90323
C       7.67953      7.24122      2.11927
C       5.55250      5.57449      0.43565
C       6.02127      2.48339      1.10077
C       3.77123      6.48567      5.02158
C       4.98906      7.22361      4.98212
C       5.87154      6.67695      5.96947
C       5.19358      5.60673      6.62347
C       3.89765      5.48272      6.03758
C       2.51137      6.84882      4.29061
C       5.18975      8.49865      4.21729
C       7.20294      7.24170      6.36955
C       5.69395      4.80902      7.79142
C       2.79730      4.60202      6.55163
H       0.50065     -0.02179      6.64362
H       3.39486      0.85024      1.61815
H       0.57162      3.04119      3.62113
H       2.98923     -0.47639      6.73404
H       5.14611     -0.46286      3.19452
H      -0.58593      0.12611      3.03533
H       6.45849      0.26867      7.20038
H       9.27727      6.20810      4.34080
H      10.27581      5.19317      3.30352
H       9.49450      4.49973      4.72488
H       2.71787      7.27344      3.30373
H       1.93696      7.59733      4.85391
H       1.86019      5.98394      4.14430
H       8.00819     -1.66855      7.05576
H       6.69363     -2.41100      3.03706
H      -1.29481      4.19596      4.75216
H       2.61212      0.53648     -0.73592
H       0.22310      0.02243     -1.18090
H       2.03181      4.41764      5.79446
H       2.29810      5.07965      7.40603
H       3.16568      3.62778      6.88310
H      -2.26064      3.25734      6.84252
H      -1.34822      1.14558      7.78048
H       6.79549      7.82613      1.85286
H       8.41242      7.38189      1.31316
H       8.11201      7.68472      3.02052
H       4.61493      5.01716      0.35560
H       6.04853      5.52404     -0.54377
H       5.29250      6.62297      0.60862
H       6.24535      8.75651      4.10667
H       4.70690      9.33688      4.73759
H       4.75169      8.45271      3.21503
H       2.37533     -4.69957      6.22117
H       1.40267     -2.00138      3.02967
H       5.37985      3.76377      7.72621
H       5.30667      5.21612      8.73531
H       6.78596      4.82589      7.85587
H       3.09359     -2.77709      7.62433
H      -1.37238     -0.17988      0.71200
H       5.79437      1.66452      1.78991
H       6.68732      2.08773      0.32234
H       5.08676      2.77342      0.61344
H       8.82784      2.39844      4.20547
H       9.11253      1.91964      2.52930
H       7.60554      1.47570      3.34398
H       7.88876      6.46674      6.72558
H       7.08997      7.96921      7.18438
H       7.69295      7.76326      5.54222
H       1.54191     -4.29647      3.91497
H       8.46088     -3.89953      5.87241
H       8.14468     -4.02074      4.13420
H       9.44875     -2.98990      4.72978
105
Sulfonylyldiide complex formation - CO insertion product 
C      -3.86574     -2.47673     -2.02858
C      -2.55422     -2.12634     -1.68136
C      -1.55338     -2.14601     -2.65635
C      -1.85782     -2.51383     -3.96410
C      -3.16320     -2.86472     -4.30706
C      -4.16546     -2.84472     -3.33817
P      -2.14933     -1.74551      0.05497
C      -0.65983     -0.81055      0.16595
C      -0.56072      0.47788     -0.55862
O      -1.49547      0.76831     -1.33274
C      -2.00495     -3.36335      0.89062
C      -1.99713     -4.54433      0.13556
C      -1.90124     -5.78226      0.76727
C      -1.82009     -5.85626      2.15577
C      -1.82474     -4.68555      2.91341
C      -1.91201     -3.44368      2.29056
C      -3.67626     -0.96646      0.71018
C      -4.48479     -1.60082      1.66313
C      -5.65988     -0.99318      2.10353
C      -6.04306      0.24500      1.59438
C      -5.25044      0.87323      0.63424
C      -4.07473      0.27632      0.18764
S       0.56791     -1.13330      1.32269
C       1.37535     -2.69514      0.96689
C       1.62807     -3.09088     -0.34475
C       2.32463     -4.27006     -0.58244
C       2.78287     -5.06533      0.47682
C       2.51135     -4.64849      1.78415
C       1.81219     -3.47107      2.03766
C       3.56265     -6.32428      0.20825
O       0.10688     -1.24165      2.72202
O       1.63693     -0.08948      1.09092
Ce      1.36772      2.07773     -0.05238
C       1.87491      2.55145     -2.68483
C       2.89004      3.26959     -1.97967
C       3.76755      2.31835     -1.36618
C       3.31103      1.01833     -1.71686
C       2.14684      1.15726     -2.52879
C       4.01311     -0.25799     -1.36034
C       5.04660      2.63555     -0.64706
C       3.17515      4.73654     -2.10945
C       0.82122      3.13088     -3.58428
C       1.43857      0.07084     -3.28022
C      -0.54949      3.77438      0.89722
C       0.63591      4.56579      0.83656
C       1.54950      4.07788      1.82693
C       0.92714      2.99293      2.50093
C      -0.36935      2.80175      1.92836
C      -1.82540      4.02853      0.14914
C       0.77283      5.84843      0.06974
C       2.87366      4.68871      2.18128
C       1.47264      2.25256      3.68662
C      -1.44556      1.91521      2.48142
H      -4.21175     -2.57216      2.05977
H      -0.54766     -1.84285     -2.39059
H      -3.45428      0.75347     -0.56535
H      -1.88182     -2.54032      2.88880
H       1.26817     -2.48287     -1.16751
H      -4.65308     -2.45603     -1.28116
H       1.59381     -3.15085      3.05067
H       4.98341      3.57427     -0.08790
H       5.88583      2.73812     -1.35038
H       5.31576      1.84966      0.06509
H      -1.65598      4.65581     -0.73074
H      -2.56079      4.54574      0.78192
H      -2.27773      3.09759     -0.20287
H       2.84985     -5.25623      2.61982
H       2.51541     -4.58007     -1.60710
H      -5.54630      1.83578      0.22680
H      -1.07599     -2.51322     -4.71811
H      -3.40040     -3.14680     -5.32911
H      -2.18072      1.65034      1.71779
H      -1.98762      2.42872      3.28848
H      -1.04779      0.98518      2.89503
H      -6.95883      0.71670      1.94016
H      -6.27589     -1.49513      2.84440
H       2.27286      5.32319     -2.29710
H       3.85594      4.91736     -2.95289
H       3.66061      5.14769     -1.21923
H      -0.11968      2.57818     -3.50609
H       1.13543      3.11034     -4.63801
H       0.60683      4.17400     -3.33370
H       1.81541      6.15454     -0.04194
H       0.25286      6.66346      0.59145
H       0.33774      5.78425     -0.93274
H      -1.75080     -6.82277      2.64724
H      -2.06930     -4.49912     -0.94581
H       1.18055      1.19899      3.67889
H       1.10385      2.69014      4.62482
H       2.56558      2.29032      3.71913
H      -1.75544     -4.73477      3.99632
H      -5.18535     -3.11058     -3.60134
H       1.62768     -0.91218     -2.83828
H       1.78828      0.02441     -4.32121
H       0.35734      0.23246     -3.29882
H       4.34274     -0.26315     -0.31653
H       4.90176     -0.40748     -1.98813
H       3.36931     -1.12999     -1.49299
H       3.57626      3.94209      2.56468
H       2.76366      5.45967      2.95642
H       3.34647      5.16981      1.31957
H      -1.89473     -6.68925      0.16953
H       3.56492     -6.98885      1.07651
H       3.15133     -6.87652     -0.64242
H       4.60752     -6.09244     -0.03130
105
Sulfonylyldiide complex formation - O coordination TS 
C      -0.42490      2.89798      1.84135
C      -0.65150      3.83800      0.79071
C       0.53490      4.61287      0.62718
C       1.49319      4.16100      1.59025
C       0.90378      3.10153      2.33395
Ce      1.19644      2.06388     -0.18653
C       2.23704      0.93330     -2.46047
C       2.01724      2.31508     -2.76825
C       2.95693      3.08170     -2.01959
C       3.73841      2.17819     -1.22729
C       3.30443      0.85433     -1.52235
C       1.07759      2.82339     -3.82359
C       3.25835      4.53702     -2.21883
C       4.95251      2.53233     -0.41776
C       3.95134     -0.39009     -0.99440
C       1.57738     -0.20665     -3.17638
C      -1.95646      4.06407      0.08771
C       0.65101      5.83852     -0.23206
C       2.82446      4.78956      1.87941
C       1.50120      2.41095      3.52430
C      -1.47265      2.04182      2.48906
C      -0.46496      0.40723     -0.53417
O      -1.17129      1.12686     -1.28380
C      -0.70291     -0.83475      0.08467
P      -2.33145     -1.66825      0.03958
C      -3.71280     -0.87931      0.87436
C      -4.36725     -1.43209      1.99422
C      -5.40486     -0.74450      2.60938
C      -5.81978      0.50231      2.12880
C      -5.17424      1.05896      1.02105
C      -4.12163      0.39314      0.40572
C      -2.76382     -1.72730     -1.71818
C      -4.10856     -1.68575     -2.12784
C      -4.44116     -1.86094     -3.46542
C      -3.44524     -2.10449     -4.41745
C      -2.11167     -2.16557     -4.01629
C      -1.76939     -1.97827     -2.67992
C      -2.19981     -3.37672      0.64778
C      -2.45018     -4.44751     -0.22466
C      -2.39316     -5.75932      0.23643
C      -2.09328     -6.02182      1.57413
C      -1.84008     -4.96448      2.44532
C      -1.88224     -3.64740      1.99158
O       1.54418      0.02648      1.16116
S       0.49452     -1.07100      1.32143
O      -0.06496     -1.16363      2.68607
C       1.36896     -2.60750      1.05422
C       1.44328     -3.20405     -0.20088
C       2.20246     -4.36025     -0.36532
C       2.89920     -4.92818      0.70622
C       2.80571     -4.30849      1.96140
C       2.04759     -3.15972      2.14433
C       3.72802     -6.17136      0.52733
H      -4.07876     -2.40921      2.36677
H      -0.72876     -1.99889     -2.37728
H      -3.60774      0.84102     -0.44159
H      -1.64863     -2.83526      2.67192
H       0.89560     -2.77533     -1.03280
H      -4.89015     -1.51213     -1.39537
H       1.96249     -2.69537      3.12136
H       4.88305      3.53199      0.02054
H       5.85877      2.51816     -1.03969
H       5.11409      1.82390      0.40034
H      -1.82580      4.65318     -0.82432
H      -2.65847      4.60984      0.73287
H      -2.42735      3.11991     -0.19797
H       3.33109     -4.73933      2.81063
H       2.24904     -4.83135     -1.34399
H      -5.48458      2.02863      0.64070
H      -1.32982     -2.35016     -4.74811
H      -3.70999     -2.24751     -5.46116
H      -2.26758      1.77420      1.78962
H      -1.94472      2.58155      3.32208
H      -1.06313      1.11231      2.89162
H      -6.63110      1.03509      2.61595
H      -5.90410     -1.19074      3.46544
H       2.37747      5.11031     -2.51830
H       4.00792      4.66293     -3.01187
H       3.66990      5.00172     -1.31852
H       0.11959      2.29539     -3.80045
H       1.50312      2.69119     -4.82824
H       0.86762      3.89017     -3.70247
H       1.69085      6.13520     -0.38627
H       0.14024      6.68937      0.23812
H       0.19672      5.70139     -1.21905
H      -2.05538     -7.04640      1.93376
H      -2.69999     -4.25263     -1.26254
H       1.17851      1.36880      3.58858
H       1.19985      2.91043      4.45527
H       2.59490      2.41553      3.49256
H      -1.59835     -5.16093      3.48620
H      -5.48373     -1.81276     -3.76730
H       1.71322     -1.14883     -2.63906
H       2.00769     -0.33890     -4.17859
H       0.50330     -0.04072     -3.29773
H       4.12484     -0.33368      0.08438
H       4.92216     -0.55662     -1.47950
H       3.33907     -1.27626     -1.17200
H       3.56317      4.05309      2.21155
H       2.73934      5.53956      2.67724
H       3.23778      5.30207      1.00586
H      -2.59218     -6.57756     -0.45004
H       3.63502     -6.57401     -0.48464
H       4.78963     -5.96784      0.70948
H       3.42592     -6.95506      1.23075
105
Sulfonylyldiide complex formation - O coordination product 
C      -0.46740      2.78295      1.74701
C      -0.67467      3.70935      0.68143
C       0.50586      4.49394      0.53565
C       1.44745      4.05898      1.52573
C       0.84483      3.00617      2.27037
Ce      1.21746      1.95233     -0.24084
C       2.41439      0.78640     -2.42537
C       2.19002      2.15364     -2.78737
C       3.07890      2.96134     -2.02243
C       3.82675      2.09854     -1.15909
C       3.43040      0.75618     -1.43065
C       1.27268      2.61557     -3.88256
C       3.35337      4.41841     -2.24565
C       4.98049      2.49740     -0.28444
C       4.07550     -0.46037     -0.83860
C       1.79885     -0.38774     -3.12454
C      -1.96021      3.89314     -0.06838
C       0.63697      5.71000     -0.33548
C       2.75403      4.72144      1.85156
C       1.41521      2.33569      3.48515
C      -1.52310      1.91594      2.36604
C      -0.33697      0.30630     -0.55521
O      -0.82147      1.14685     -1.38079
C      -0.65178     -0.91017      0.01664
P      -2.41454     -1.65831      0.09246
C      -3.87337     -0.97681      0.89762
C      -4.39853     -1.47063      2.11876
C      -5.38507     -0.77295      2.79985
C      -5.88152      0.44089      2.31001
C      -5.36114      0.94998      1.11367
C      -4.36614      0.27231      0.42625
C      -2.83304     -1.68770     -1.67971
C      -4.17993     -1.75612     -2.08046
C      -4.51340     -1.87409     -3.42515
C      -3.51338     -1.95007     -4.39769
C      -2.17581     -1.90611     -4.00942
C      -1.83617     -1.77809     -2.66480
C      -2.25187     -3.38941      0.65116
C      -2.49958     -4.43545     -0.25015
C      -2.41211     -5.76225      0.16477
C      -2.07947     -6.06391      1.48438
C      -1.82556     -5.03155      2.38511
C      -1.90283     -3.70137      1.97575
O       1.58442     -0.02288      1.20470
S       0.53469     -1.13443      1.28909
O      -0.05306     -1.27129      2.63732
C       1.44625     -2.64501      0.99077
C       1.38758     -3.31269     -0.22757
C       2.15832     -4.45909     -0.41501
C       2.99169     -4.94554      0.59672
C       3.02725     -4.25549      1.81747
C       2.26048     -3.11626      2.02402
C       3.82451     -6.18268      0.39454
H      -4.05289     -2.42105      2.51193
H      -0.79380     -1.73487     -2.37157
H      -3.96800      0.69149     -0.49486
H      -1.66901     -2.90839      2.67753
H       0.73237     -2.94686     -1.01064
H      -4.96361     -1.71384     -1.33132
H       2.27706     -2.60003      2.97852
H       4.89015      3.52522      0.07744
H       5.93100      2.43250     -0.83151
H       5.07272      1.84599      0.59047
H      -1.82889      4.53501     -0.94386
H      -2.71823      4.36214      0.57188
H      -2.36208      2.93783     -0.41779
H       3.66201     -4.62241      2.62074
H       2.10404     -4.98663     -1.36396
H      -5.73490      1.89025      0.71529
H      -1.38869     -1.96756     -4.75626
H      -3.77658     -2.04931     -5.44711
H      -2.28740      1.62342      1.64224
H      -2.03650      2.45796      3.17227
H      -1.11145      1.00047      2.79746
H      -6.65223      0.98124      2.85119
H      -5.78635     -1.18969      3.72071
H       2.46982      4.96431     -2.58632
H       4.12501      4.54472     -3.01687
H       3.72466      4.91306     -1.34375
H       0.32285      2.07252     -3.86670
H       1.72569      2.46079     -4.87100
H       1.04283      3.68178     -3.79750
H       1.68003      5.99789     -0.48485
H       0.12937      6.56904      0.12280
H       0.18903      5.56727     -1.32430
H      -2.01628     -7.09922      1.80848
H      -2.77256     -4.21129     -1.27635
H       1.12150      1.28464      3.53939
H       1.05969      2.82928      4.39947
H       2.50858      2.37578      3.50147
H      -1.55837     -5.25767      3.41371
H      -5.56006     -1.91410     -3.71436
H       1.88548     -1.30151     -2.53123
H       2.29422     -0.57397     -4.08713
H       0.73776     -0.21773     -3.32825
H       4.21144     -0.36865      0.24283
H       5.06546     -0.62513     -1.28405
H       3.48355     -1.36147     -1.00974
H       3.49177      4.01296      2.24051
H       2.61892      5.49514      2.61919
H       3.19516      5.21375      0.98016
H      -2.61221     -6.56044     -0.54491
H       3.69244     -6.59614     -0.60862
H       4.89042     -5.96937      0.53237
H       3.55653     -6.96225      1.11656
105
Sulfonylyldiide complex formation - P - C activation TS 
C      -4.62323     -1.83478     -2.10179
C      -3.28010     -1.77812     -1.69535
C      -2.28380     -1.72452     -2.68232
C      -2.62205     -1.71791     -4.03365
C      -3.95869     -1.76220     -4.42518
C      -4.95717     -1.82211     -3.45402
P      -2.80696     -1.81935      0.07785
C      -0.64912     -0.93380     -0.12662
C      -0.38036      0.27574     -0.66889
O      -0.77962      1.16098     -1.49014
C      -2.50891     -3.59344      0.43437
C      -2.79351     -4.60163     -0.49673
C      -2.56504     -5.93943     -0.17977
C      -2.05460     -6.28762      1.06978
C      -1.76356     -5.29055      1.99964
C      -1.98050     -3.95013      1.68546
C      -4.39786     -1.46125      0.94145
C      -4.95949     -2.30082      1.91599
C      -6.08007     -1.89619      2.63955
C      -6.66126     -0.65079      2.40810
C      -6.10774      0.19628      1.44589
C      -4.98211     -0.19720      0.73080
S       0.41899     -1.12358      1.22053
C       1.40205     -2.60133      0.98025
C       1.28265     -3.38208     -0.16394
C       2.07802     -4.51988     -0.29916
C       2.99298     -4.88644      0.69158
C       3.08638     -4.08529      1.83959
C       2.29845     -2.95214      1.99273
C       3.86720     -6.10147      0.53383
O      -0.27087     -1.30330      2.51630
O       1.46309      0.00887      1.25732
Ce      1.18340      1.92879     -0.24528
C       2.23887      2.07532     -2.75387
C       3.09826      2.89333     -1.96598
C       3.81471      2.04069     -1.06543
C       3.42560      0.69611     -1.33151
C       2.44400      0.71322     -2.36218
C       4.04524     -0.51432     -0.70086
C       4.92979      2.45444     -0.14844
C       3.38149      4.34797     -2.19625
C       1.36467      2.52296     -3.88912
C       1.84465     -0.47093     -3.05958
C      -0.77188      3.69406      0.52410
C       0.41585      4.47656      0.45874
C       1.28428      4.04674      1.51753
C       0.62819      3.00171      2.22579
C      -0.63956      2.77171      1.60524
C      -2.00137      3.86508     -0.31704
C       0.61007      5.69434     -0.39817
C       2.57078      4.70773      1.91864
C       1.10910      2.33667      3.48137
C      -1.73002      1.88726      2.13316
H      -4.52707     -3.27864      2.10297
H      -1.24237     -1.68105     -2.38221
H      -4.55570      0.47629     -0.00926
H      -1.72258     -3.17620      2.40285
H       0.56309     -3.10486     -0.92720
H      -5.41080     -1.88981     -1.35760
H       2.36828     -2.34640      2.89068
H       4.80499      3.47582      0.22267
H       5.89940      2.41726     -0.66358
H       5.00667      1.79454      0.72145
H      -1.81972      4.52514     -1.16974
H      -2.81517      4.30743      0.27173
H      -2.35242      2.90710     -0.71300
H       3.78497     -4.35905      2.62694
H       1.97735     -5.13559     -1.18951
H      -6.55030      1.17093      1.25728
H      -1.83553     -1.67138     -4.78201
H      -4.22118     -1.75196     -5.47965
H      -2.40386      1.56033      1.33728
H      -2.33817      2.42577      2.87321
H      -1.33907      0.98906      2.61694
H      -7.53486     -0.33953      2.97398
H      -6.50536     -2.56520      3.38337
H       2.50972      4.89037     -2.57139
H       4.17861      4.46628     -2.94239
H       3.72219      4.85219     -1.28741
H       0.40896      1.99028     -3.89383
H       1.85012      2.34179     -4.85741
H       1.14446      3.59318     -3.83452
H       1.66405      5.96344     -0.49955
H       0.10026      6.56074      0.04379
H       0.20316      5.56711     -1.40635
H      -1.88043     -7.33164      1.31629
H      -3.19893     -4.34069     -1.46942
H       0.84654      1.27612      3.50132
H       0.65883      2.81060      4.36361
H       2.19492      2.41146      3.59408
H      -1.35605     -5.55287      2.97213
H      -6.00273     -1.86443     -3.74752
H       1.91403     -1.37621     -2.45203
H       2.36167     -0.66829     -4.00845
H       0.78789     -0.30423     -3.28878
H       4.14063     -0.41103      0.38381
H       5.05094     -0.68530     -1.10688
H       3.45847     -1.41622     -0.88472
H       3.26859      4.00630      2.38584
H       2.39003      5.51084      2.64558
H       3.08201      5.16212      1.06470
H      -2.79297     -6.71091     -0.91068
H       4.89993     -5.81510      0.30100
H       3.89711     -6.69404      1.45397
H       3.51405     -6.74807     -0.27393
105
Sulfonylyldiide complex formation - P - C activation product 
C       0.55847      2.89895      2.44141
C       0.48950      4.11855      1.69109
C       1.74697      4.77441      1.80278
C       2.60328      3.95675      2.61618
C       1.85871      2.81410      3.02705
Ce      2.19822      2.51880      0.33162
C       3.05536      2.06880     -2.21751
C       2.97470      3.49177     -2.06364
C       4.00380      3.88975     -1.15775
C       4.69937      2.71065     -0.73100
C       4.12812      1.59617     -1.41168
C       2.08272      4.39925     -2.86152
C       4.47109      5.29565     -0.92456
C       5.94997      2.67442      0.09976
C       4.64652      0.19252     -1.34219
C       2.22928      1.26059     -3.17414
C      -0.74474      4.66689      1.03764
C       2.02608      6.18599      1.37799
C       3.96929      4.33751      3.10909
C       2.31414      1.75965      3.99099
C      -0.60341      1.99335      2.73084
C       0.20893      0.89117     -0.42721
O      -0.01345      2.02184     -0.85178
C       0.27661     -0.35283     -0.10022
S       1.45888     -0.81471      1.00260
O       2.57395      0.25585      1.07600
C       2.24463     -2.26827      0.33234
C       1.86882     -2.77913     -0.90543
C       2.50720     -3.91955     -1.38975
C       3.51103     -4.55644     -0.65364
C       3.86545     -4.02003      0.59307
C       3.23810     -2.88662      1.09428
C       4.17578     -5.80554     -1.16615
O       0.95664     -1.17401      2.34296
P      -4.50058     -3.26733     -1.35856
C      -5.73608     -1.91093     -1.15390
C      -6.18552     -1.43139      0.08303
C      -7.10335     -0.38277      0.14570
C      -7.58953      0.19740     -1.02449
C      -7.14680     -0.26949     -2.26224
C      -6.22046     -1.30724     -2.32479
C      -5.58529     -4.74114     -1.61176
C      -6.96702     -4.75938     -1.38027
C      -7.71215     -5.91372     -1.62138
C      -7.08818     -7.06803     -2.09123
C      -5.71336     -7.06211     -2.32686
C      -4.97170     -5.90587     -2.09808
C      -3.88499     -3.52261      0.36086
C      -4.47421     -4.39648      1.28517
C      -3.93287     -4.54444      2.56145
C      -2.80008     -3.82003      2.93122
C      -2.20330     -2.94805      2.02085
C      -2.73911     -2.80738      0.74151
H      -5.81272     -1.87817      1.00009
H      -3.90302     -5.90203     -2.30106
H      -5.86384     -1.65356     -3.29239
H      -2.25351     -2.13727      0.03522
H       1.07664     -2.29072     -1.46521
H      -7.46255     -3.86555     -1.01238
H       3.50860     -2.48756      2.06676
H       5.97735      3.47578      0.84408
H       6.84279      2.79172     -0.52957
H       6.05488      1.72452      0.63225
H      -0.50483      5.43397      0.29587
H      -1.40634      5.12822      1.78253
H      -1.31525      3.88495      0.52920
H       4.64165     -4.50308      1.18180
H       2.21209     -4.32381     -2.35481
H      -7.51466      0.18280     -3.17954
H      -5.21989     -7.95600     -2.69939
H      -7.67053     -7.96625     -2.27848
H      -1.31328      1.96830      1.89946
H      -1.15199      2.34893      3.61363
H      -0.28845      0.96583      2.92778
H      -8.30451      1.01424     -0.97315
H      -7.43984     -0.02010      1.11363
H       3.66778      6.02630     -1.04293
H       5.25205      5.55507     -1.65167
H       4.90579      5.43319      0.06963
H       1.08343      3.97407     -2.99428
H       2.49634      4.57590     -3.86356
H       1.96390      5.37784     -2.38726
H       3.09534      6.38995      1.29487
H       1.62161      6.88784      2.11919
H       1.56174      6.43605      0.41910
H      -2.37776     -3.93954      3.92563
H      -5.35525     -4.96610      1.00312
H       1.88894      0.78123      3.75544
H       2.00958      2.02208      5.01277
H       3.40272      1.65337      3.99370
H      -1.31346     -2.38788      2.29503
H      -8.78373     -5.91009     -1.43860
H       2.17918      0.20853     -2.88274
H       2.65297      1.30406     -4.18592
H       1.20218      1.63101     -3.23230
H       4.81787     -0.12958     -0.31146
H       5.59755      0.10981     -1.88367
H       3.95103     -0.52007     -1.79025
H       4.57809      3.45892      3.34117
H       3.90256      4.93549      4.02752
H       4.51970      4.93680      2.37763
H      -4.39802     -5.22821      3.26729
H       4.03115     -5.92396     -2.24329
H       5.25170     -5.79768     -0.96559
H       3.76181     -6.69610     -0.67800
105
Sulfonylyldiide complex formation - Isomerization TS 
C       0.44409      3.20382      1.87188
C       0.65137      4.43023      1.15563
C       1.91877      4.95022      1.55212
C       2.50147      4.03986      2.49847
C       1.57610      2.97707      2.70738
Ce      2.43951      2.70994      0.13245
C       3.49173      2.65167     -2.38530
C       3.69980      3.98389     -1.92506
C       4.64238      3.92979     -0.84782
C       5.00508      2.55927     -0.63734
C       4.29624      1.77470     -1.59867
C       3.17640      5.22568     -2.58584
C       5.36254      5.10660     -0.25855
C       6.08924      2.06216      0.27477
C       4.46608      0.30291     -1.82342
C       2.64431      2.25343     -3.55739
C      -0.36971      5.12625      0.30287
C       2.40870      6.33693      1.25403
C       3.74215      4.28041      3.30884
C       1.72798      1.86090      3.69576
C      -0.82067      2.39491      1.86219
C       0.24112      1.08753     -1.18258
O      -0.22071      2.14288     -1.51450
C       0.78365     -0.04090     -0.92808
S       1.46870     -0.59375      0.47844
O       2.55710      0.39324      0.91872
C       2.34145     -2.08580      0.05234
C       1.99471     -2.80813     -1.08493
C       2.65404     -4.00542     -1.35205
C       3.64939     -4.49209     -0.49769
C       3.97758     -3.74031      0.63917
C       3.33000     -2.54396      0.92397
C       4.33604     -5.80195     -0.77648
O       0.52795     -0.91943      1.56832
P      -5.36854     -3.59838     -1.50956
C      -6.67750     -2.42079     -0.95509
C      -6.90279     -2.06139      0.38004
C      -7.89730     -1.13997      0.70775
C      -8.68384     -0.56894     -0.29123
C      -8.46706     -0.91684     -1.62451
C      -7.46585     -1.82734     -1.95311
C      -6.28633     -5.19897     -1.58522
C      -7.56288     -5.40784     -1.04716
C      -8.19278     -6.64579     -1.17564
C      -7.55525     -7.69383     -1.83726
C      -6.28475     -7.49762     -2.37862
C      -5.66126     -6.25801     -2.26142
C      -4.33996     -3.80051      0.00753
C      -4.55868     -4.77874      0.98699
C      -3.71741     -4.86775      2.09566
C      -2.65293     -3.97939      2.24285
C      -2.42217     -3.00137      1.27515
C      -3.25654     -2.92184      0.16173
H      -6.29398     -2.50028      1.16515
H      -4.67881     -6.10479     -2.70257
H      -7.28768     -2.07916     -2.99625
H      -3.06195     -2.17111     -0.60109
H       1.22822     -2.42237     -1.75078
H      -8.06735     -4.59753     -0.52881
H       3.59396     -1.96347      1.80217
H       6.22181      2.71412      1.14284
H       7.05512      2.01610     -0.24731
H       5.87274      1.05777      0.64940
H       0.08862      5.89083     -0.33044
H      -1.12340      5.62799      0.92498
H      -0.89340      4.42611     -0.35320
H       4.75479     -4.09729      1.31051
H       2.38912     -4.56994     -2.24249
H      -9.07035     -0.46990     -2.41033
H      -5.78374     -8.30746     -2.90245
H      -8.04823     -8.65722     -1.93647
H      -1.35345      2.49262      0.91288
H      -1.49941      2.74167      2.65268
H      -0.63407      1.33131      2.03544
H      -9.45739      0.14950     -0.03344
H      -8.05725     -0.86881      1.74816
H       4.78155      6.02763     -0.33783
H       6.30666      5.27462     -0.79367
H       5.61782      4.95848      0.79476
H       2.19623      5.06121     -3.04225
H       3.85335      5.55881     -3.38429
H       3.07799      6.05895     -1.88437
H       3.46990      6.45535      1.48142
H       1.86530      7.06676      1.86845
H       2.25306      6.62493      0.20977
H      -1.99783     -4.05133      3.10700
H      -5.38611     -5.47444      0.87925
H       1.20821      0.95687      3.37081
H       1.31743      2.15449      4.67093
H       2.77830      1.59641      3.84719
H      -1.58792     -2.31316      1.38135
H      -9.18460     -6.79090     -0.75506
H       2.31059      1.21536     -3.48062
H       3.21083      2.34719     -4.49306
H       1.75197      2.87899     -3.64913
H       4.73689     -0.21921     -0.90288
H       5.25938      0.11240     -2.55821
H       3.54978     -0.15846     -2.20112
H       4.21090      3.34313      3.62212
H       3.50698      4.84462      4.22139
H       4.49163      4.85861      2.76161
H      -3.89651     -5.63351      2.84638
H       4.30662     -6.05214     -1.84051
H       5.38303     -5.78133     -0.45972
H       3.84772     -6.62049     -0.23368
105
Sulfonylyldiide complex formation - Isomerization product 
C       0.29413      3.36484      1.55366
C       0.68440      4.47599      0.74293
C       1.86504      5.04125      1.32301
C       2.21607      4.26143      2.47176
C       1.23615      3.23504      2.61479
Ce      2.64223      2.64826      0.32073
C       3.71267      2.76331     -2.17535
C       4.12402      3.98473     -1.56742
C       5.05179      3.67225     -0.52239
C       5.21905      2.25770     -0.49218
C       4.39425      1.69493     -1.51442
C       3.79957      5.35072     -2.09656
C       5.84689      4.65711      0.28408
C       6.19101      1.49937      0.36379
C       4.39706      0.26312     -1.96054
C       2.86868      2.63415     -3.40949
C      -0.12705      5.07986     -0.36698
C       2.42666      6.39368      0.99725
C       3.28155      4.60380      3.47284
C       1.15276      2.26562      3.75611
C      -0.97271      2.57599      1.40167
C       0.28347      0.47945     -1.22888
O      -0.54413      0.42814     -2.06145
C       1.24640      0.63478     -0.36697
S       1.66066     -0.35663      0.94363
O       2.79779      0.43882      1.55275
C       2.37665     -1.90601      0.40578
C       1.58733     -2.80394     -0.31462
C       2.13121     -4.02300     -0.69791
C       3.44991     -4.36769     -0.36576
C       4.20949     -3.45522      0.37269
C       3.68382     -2.22400      0.76068
C       4.02800     -5.68476     -0.80752
O       0.54546     -0.70064      1.84072
P      -5.30632     -3.42799     -1.36966
C      -6.63175     -2.39658     -0.60211
C      -6.76583     -2.17985      0.77545
C      -7.78566     -1.36611      1.26885
C      -8.68807     -0.76256      0.39485
C      -8.56273     -0.96884     -0.97902
C      -7.53714     -1.77097     -1.47289
C      -6.14258     -5.06573     -1.53799
C      -7.30192     -5.43529     -0.84296
C      -7.87971     -6.68841     -1.04337
C      -7.30598     -7.59182     -1.93701
C      -6.15333     -7.23506     -2.63614
C      -5.58247     -5.97885     -2.44385
C      -4.15478     -3.70611      0.04469
C      -4.17269     -4.83894      0.86832
C      -3.24720     -4.97587      1.90329
C      -2.29933     -3.98087      2.13440
C      -2.27021     -2.84612      1.32221
C      -3.18425     -2.71847      0.27815
H      -6.06660     -2.64576      1.46370
H      -4.69490     -5.69733     -3.00609
H      -7.43234     -1.91200     -2.54637
H      -3.14661     -1.84128     -0.36464
H       0.55669     -2.56674     -0.56181
H      -7.75558     -4.73671     -0.14576
H       4.26791     -1.51819      1.34141
H       6.50154      2.08044      1.23659
H       7.09947      1.24824     -0.20013
H       5.76694      0.56023      0.73142
H       0.49713      5.61100     -1.09215
H      -0.85314      5.80577      0.02488
H      -0.69274      4.32187     -0.91555
H       5.22877     -3.70973      0.65218
H       1.51852     -4.72441     -1.25859
H      -9.25751     -0.49505     -1.66747
H      -5.70476     -7.93096     -3.34020
H      -7.75890     -8.56727     -2.09298
H      -1.29635      2.52240      0.35836
H      -1.78622      3.04622      1.97000
H      -0.86500      1.55085      1.76474
H      -9.48148     -0.12844      0.78124
H      -7.87453     -1.20523      2.34016
H       5.34876      5.62751      0.35082
H       6.83105      4.83254     -0.17015
H       6.02208      4.30688      1.30634
H       2.73694      5.46148     -2.33719
H       4.35757      5.54581     -3.02174
H       4.06475      6.13941     -1.38960
H       3.49739      6.46600      1.20714
H       1.93261      7.16056      1.60934
H       2.26656      6.66991     -0.04713
H      -1.58031     -4.08668      2.94224
H      -4.91104     -5.61735      0.69903
H       0.61519      1.35532      3.48239
H       0.62935      2.72124      4.60716
H       2.14378      1.96188      4.10538
H      -1.53106     -2.06990      1.50129
H      -8.78066     -6.95927     -0.49888
H       2.30133      1.69936     -3.41896
H       3.49184      2.64503     -4.31478
H       2.15065      3.45425     -3.50050
H       4.73264     -0.40991     -1.16826
H       5.07638      0.12520     -2.81266
H       3.40425     -0.07106     -2.27399
H       3.63864      3.71697      4.00412
H       2.89967      5.30246      4.23041
H       4.14861      5.08146      3.00675
H      -3.27186     -5.86234      2.53218
H       4.23991     -5.67774     -1.88333
H       4.96319     -5.90815     -0.28754
H       3.33067     -6.50785     -0.62168
105
Sulfonylyldiide complex formation - S - C activation TS
C      -3.35117     -1.81229     -2.81139
C      -2.37186     -2.27085     -1.90245
C      -1.35216     -3.12401     -2.39167
C      -1.31372     -3.48195     -3.73509
C      -2.27863     -3.01056     -4.62599
C      -3.29917     -2.17768     -4.14805
P      -2.27745     -1.73532     -0.19710
C      -0.67365     -0.87678      0.19310
C      -0.44361      0.39515     -0.25778
O      -1.00969      1.30412     -0.96014
C      -2.28305     -3.23708      0.84660
C      -2.77556     -4.44666      0.33983
C      -2.84611     -5.57305      1.15791
C      -2.43800     -5.49742      2.48892
C      -1.95568     -4.29364      3.00066
C      -1.87380     -3.16619      2.18454
C      -3.82729     -0.87475      0.21348
C      -4.69565     -1.32636      1.22390
C      -5.82283     -0.58506      1.56637
C      -6.10541      0.61607      0.91513
C      -5.23654      1.08394     -0.07344
C      -4.09656      0.36138     -0.41002
S       0.88381     -1.10932      1.30158
C       1.70498     -2.65098      0.87520
C       1.87167     -3.01227     -0.45976
C       2.52517     -4.20263     -0.76527
C       3.01666     -5.03821      0.24604
C       2.83346     -4.64970      1.57860
C       2.17330     -3.46733      1.90096
C       3.69499     -6.33865     -0.09157
O       0.57419     -1.22553      2.74828
O       1.92042     -0.00275      0.99074
Ce      1.14209      2.04787     -0.11780
C       1.56961      2.57644     -2.76487
C       2.58405      3.32852     -2.10655
C       3.50442      2.40549     -1.51882
C       3.09011      1.08692     -1.87399
C       1.88944      1.18643     -2.62953
C       3.87768     -0.15334     -1.57359
C       4.80191      2.74980     -0.84427
C       2.78631      4.81054     -2.20873
C       0.44224      3.11734     -3.59563
C       1.14607      0.08481     -3.32543
C      -0.61935      3.66939      1.22103
C       0.54157      4.46881      1.02800
C       1.59145      3.92130      1.83889
C       1.06686      2.79590      2.53492
C      -0.29774      2.62782      2.14435
C      -1.98459      3.93578      0.66230
C       0.57466      5.78939      0.31513
C       2.94061      4.54073      2.06300
C       1.78090      2.00737      3.59239
C      -1.29591      1.69742      2.76789
H      -4.49571     -2.26494      1.73032
H      -0.60610     -3.52105     -1.70966
H      -3.39107      0.76014     -1.13380
H      -1.48015     -2.23913      2.58946
H       1.48385     -2.37341     -1.24612
H      -4.15933     -1.17900     -2.46088
H       2.01290     -3.16869      2.93190
H       4.75281      3.70553     -0.31380
H       5.61911      2.83116     -1.57431
H       5.09784      1.98561     -0.11871
H      -1.95023      4.64445     -0.17001
H      -2.64124      4.36502      1.43027
H      -2.45457      3.01796      0.29823
H       3.20959     -5.28536      2.37680
H       2.65645     -4.48835     -1.80620
H      -5.43764      2.02793     -0.57308
H      -0.52669     -4.14439     -4.08755
H      -2.24587     -3.29410     -5.67379
H      -2.07480      1.40847      2.05709
H      -1.79340      2.18677      3.61665
H      -0.82737      0.78231      3.13593
H      -6.98690      1.19069      1.18542
H      -6.48942     -0.95373      2.34173
H       1.84455      5.35684     -2.30526
H       3.38790      5.04914     -3.09607
H       3.32210      5.21689     -1.34584
H      -0.47088      2.52931     -3.46252
H       0.69391      3.09691     -4.66455
H       0.20850      4.15543     -3.34057
H       1.59184      6.09964      0.06656
H       0.14597      6.57578      0.95042
H      -0.00520      5.78066     -0.61339
H      -2.49713     -6.37554      3.12666
H      -3.10111     -4.50535     -0.69433
H       1.42036      0.97794      3.64432
H       1.63124      2.46873      4.57780
H       2.86000      1.96796      3.41500
H      -1.63933     -4.22764      4.03795
H      -4.06965     -1.81945     -4.82593
H       1.50724     -0.90235     -3.02841
H       1.27165      0.15928     -4.41349
H       0.07260      0.11697     -3.11733
H       3.96237     -0.34678     -0.49925
H       4.89230     -0.07032     -1.98188
H       3.41843     -1.03606     -2.02254
H       3.70289      3.79384      2.30458
H       2.91282      5.25083      2.90040
H       3.28809      5.09622      1.18662
H      -3.22289     -6.50891      0.75432
H       4.42760     -6.61777      0.67109
H       2.96441     -7.15434     -0.15645
H       4.20946     -6.28480     -1.05532
105
Sulfonylyldiide complex formation - S - C activation product 
C      -4.10598     -3.39118     -2.61064
C      -3.02963     -2.66082     -2.08964
C      -1.74213     -2.87223     -2.59363
C      -1.53651     -3.79358     -3.61848
C      -2.61111     -4.51123     -4.14177
C      -3.89556     -4.30950     -3.63623
P      -3.24528     -1.50146     -0.69470
C      -1.85475     -0.56665     -0.52994
C      -1.32147      0.59527     -0.43337
O      -1.29897      1.86704     -0.44536
C      -3.50928     -2.51573      0.79733
C      -4.72934     -3.16578      1.03264
C      -4.87902     -3.98208      2.15034
C      -3.81203     -4.16153      3.03196
C      -2.59647     -3.52348      2.79265
C      -2.43739     -2.70146      1.67776
C      -4.82170     -0.62323     -1.00535
C      -5.56499     -0.11419      0.07206
C      -6.66493      0.70722     -0.15748
C      -7.03141      1.04356     -1.46089
C      -6.28659      0.55878     -2.53626
C      -5.18552     -0.26294     -2.31293
S       1.48342     -1.87695      0.46176
C       3.09927     -2.63730      0.81847
C       4.10951     -2.65020     -0.14343
C       5.31196     -3.29458      0.12928
C       5.52429     -3.94182      1.35455
C       4.49369     -3.92385      2.29972
C       3.28327     -3.28497      2.03490
C       6.81900     -4.66052      1.62875
O       0.75963     -1.96979      1.78201
O       1.99118     -0.38484      0.17947
Ce      1.00189      1.66077     -0.03652
C       1.12628      3.28004     -2.25161
C       2.47847      3.16413     -1.79939
C       2.89523      1.81536     -2.00952
C       1.81539      1.11157     -2.62333
C       0.72920      2.01552     -2.77881
C       1.88750     -0.29956     -3.11777
C       4.26022      1.24542     -1.75784
C       3.38397      4.30642     -1.44485
C       0.30912      4.53631     -2.33409
C      -0.56845      1.74975     -3.47822
C      -0.06021      3.05926      2.09817
C       1.15067      3.73473      1.78856
C       2.23989      2.85342      2.10747
C       1.69030      1.64972      2.62989
C       0.26814      1.76029      2.59801
C      -1.43896      3.64378      2.04399
C       1.26233      5.19308      1.45129
C       3.70011      3.20378      2.12400
C       2.47374      0.52249      3.22913
C      -0.70548      0.77398      3.17329
H      -5.28422     -0.36591      1.09082
H      -0.91375     -2.31271     -2.16671
H      -4.60809     -0.63013     -3.15666
H      -1.48015     -2.21562      1.49613
H       3.96436     -2.15375     -1.09895
H      -5.11023     -3.23602     -2.22637
H       2.47468     -3.26865      2.76018
H       4.87354      1.91480     -1.14807
H       4.80052      1.07998     -2.69942
H       4.20212      0.28572     -1.23499
H      -1.45765      4.58126      1.48134
H      -1.80625      3.86128      3.05526
H      -2.14976      2.96372      1.56610
H       4.64004     -4.41945      3.25714
H       6.10176     -3.29497     -0.61905
H      -6.56340      0.82161     -3.55361
H      -0.53409     -3.95244     -4.00607
H      -2.44882     -5.22989     -4.94045
H      -1.68674      0.85373      2.69693
H      -0.84809      0.95486      4.24787
H      -0.35591     -0.25317      3.04447
H      -7.88988      1.68551     -1.63743
H      -7.23729      1.08637      0.68473
H       2.84473      5.13840     -0.98672
H       3.86587      4.69713     -2.35095
H       4.18326      4.00826     -0.76176
H      -0.73713      4.35688     -2.06529
H       0.31528      4.94538     -3.35327
H       0.69339      5.31810     -1.67349
H       2.24488      5.44654      1.04746
H       1.12182      5.80467      2.35242
H       0.50876      5.51767      0.72725
H      -3.93064     -4.80064      3.90299
H      -5.56688     -3.02555      0.35484
H       1.93531     -0.42366      3.14544
H       2.66881      0.71912      4.29242
H       3.44151      0.39182      2.73683
H      -1.75839     -3.66147      3.46948
H      -4.73525     -4.86815     -4.04032
H      -0.81228      0.68471     -3.49798
H      -0.52551      2.10072     -4.51786
H      -1.39899      2.26243     -2.98604
H       2.26947     -0.97217     -2.34430
H       2.55498     -0.37595     -3.98620
H       0.90646     -0.66984     -3.42519
H       4.32900      2.37540      1.78127
H       4.02704      3.44917      3.14313
H       3.92264      4.07200      1.49908
H      -5.82868     -4.47752      2.33307
H       6.96082     -4.83572      2.69889
H       6.84193     -5.63732      1.13002
H       7.67913     -4.09113      1.26210
105
Sulfonylyldiide complex formation - Final product 
C       0.02410     -2.87769      3.09348
C      -0.40183     -2.10367      2.01629
C      -1.75669     -1.83747      1.82127
C      -2.68492     -2.33745      2.72937
C      -2.28408     -3.11366      3.82523
C      -0.91869     -3.37168      3.99264
S       0.80624     -1.55675      0.79167
O       0.36179     -0.10261      0.43420
C      -3.30150     -3.67145      4.78440
O       2.09604     -1.34162      1.64005
Ce      2.47232      1.03726      1.10144
C       2.40642      1.48695      3.79002
C       3.28773      2.48948      3.29052
C       2.51615      3.39999      2.50058
C       1.16153      2.95213      2.50065
C       1.09516      1.77195      3.30592
C       4.72211      2.66330      3.69797
C       2.97307      4.72533      1.96554
C      -0.01629      3.69694      1.94248
C      -0.16686      1.06740      3.70474
C       2.76916      0.39157      4.74869
C       2.98320      0.66071     -1.57285
C       3.90525     -0.18187     -0.89123
C       4.82627      0.64593     -0.17748
C       4.48013      2.00788     -0.44545
C       3.32476      2.01804     -1.29068
C       1.89590      0.21997     -2.50701
C       3.98586     -1.67766     -0.97377
C       6.06689      0.16876      0.52076
C       5.35565      3.19100     -0.15439
C       2.71913      3.22589     -1.94524
C      -6.68391      3.19936     -3.90522
C      -6.55199      4.37501     -4.36377
O      -6.46231      5.48649     -4.77277
P      -6.51325      1.61336     -3.52414
C      -7.79653      1.06820     -2.33774
C      -7.58952      0.01315     -1.44107
C      -8.60900     -0.37382     -0.57228
C      -9.83366      0.29218     -0.59101
C     -10.03779      1.35226     -1.47442
C      -9.02236      1.74334     -2.34332
C      -4.90322      1.21206     -2.74989
C      -4.27419      2.20941     -1.99448
C      -3.05549      1.94967     -1.37387
C      -2.44849      0.69919     -1.50612
C      -3.06867     -0.29085     -2.26902
C      -4.29093     -0.03917     -2.89181
C      -6.66288      0.49739     -4.97159
C      -6.20914      0.96986     -6.20876
C      -6.28266      0.15741     -7.33690
C      -6.81723     -1.12750     -7.23987
C      -7.28263     -1.59768     -6.01308
C      -7.20867     -0.78842     -4.87984
H      -6.62924     -0.49412     -1.40665
H      -5.81861      1.98143     -6.28055
H      -9.15745      2.58405     -3.01885
H      -4.74028      3.18808     -1.91620
H       1.08432     -3.06659      3.23307
H      -7.59166     -1.15353     -3.93115
H      -2.07821     -1.22228      0.98587
H       6.36644      0.83951      1.33161
H       6.91465      0.10698     -0.17648
H       5.92870     -0.82700      0.95174
H       0.26248      4.32632      1.09232
H      -0.46215      4.35643      2.70063
H      -0.80290      3.01521      1.60581
H      -3.74045     -2.11518      2.59007
H      -0.58720     -3.96383      4.84248
H     -10.98673      1.88111     -1.48133
H      -5.93036      0.53107     -8.29418
H      -6.87993     -1.75832     -8.12231
H      -0.88744      1.02166      2.88389
H      -0.65188      1.58897      4.54097
H       0.02415      0.04109      4.02620
H     -10.62530     -0.00810      0.09003
H      -8.44236     -1.18993      0.12540
H       4.79987      4.13111     -0.16836
H       6.14182      3.27280     -0.91724
H       5.86169      3.11228      0.81212
H       1.65972      3.07526     -2.17103
H       3.22362      3.45827     -2.89340
H       2.79673      4.11721     -1.31562
H       4.06076      4.78850      1.89653
H       2.64476      5.53765      2.62733
H       2.56105      4.93909      0.97373
H      -1.49492      0.50031     -1.02177
H      -4.75495     -0.80939     -3.50178
H       2.20826     -0.52581      4.54943
H       2.55692      0.68996      5.78425
H       3.83262      0.14213      4.69341
H      -2.57121      2.72843     -0.79145
H      -7.71266     -2.59260     -5.93757
H       1.54262     -0.78866     -2.27792
H       2.25232      0.21622     -3.54540
H       1.02698      0.88218     -2.46067
H       4.09424     -2.13573      0.01411
H       4.84441     -1.98616     -1.58398
H       3.09157     -2.10652     -1.43361
H       5.23468      1.70461      3.82361
H       4.79347      3.19383      4.65702
H       5.29019      3.24746      2.96943
H      -2.59320     -1.26054     -2.39032
H      -4.11121     -2.95864      4.96817
H      -3.75816     -4.58533      4.38498
H      -2.84843     -3.92568      5.74656
110
thioyldiide complex formation - reactant (doublet) 
Ce      5.58969      4.21167      4.52844
P       5.03697      1.57324      6.58135
S       6.25696      3.15029      7.06502
P       2.71621      1.33574      4.62109
C       3.35344      5.85462      4.68425
C       3.91305      2.01671      9.15180
H       4.33207      3.01378      9.05529
C       5.17979      6.52735      5.93214
C       3.92453      5.84763      5.98939
C       4.25252      6.54282      3.81732
C       4.12453      1.09001      8.12654
C       6.11116      0.08077      6.42156
C       2.75307     -0.43244      4.05488
C       5.36486      6.98663      4.59868
C       7.50285      4.78168      2.63131
C       7.07409      2.52051      2.79094
C       0.16348      0.47851      5.59998
H       0.15278     -0.24717      4.79204
C       1.27068      1.32350      5.77466
C       2.93139     -0.57544      9.42872
H       2.56610     -1.59299      9.54015
C       2.97037      2.66722      2.16189
H       4.03929      2.56413      2.32408
C       1.25936      2.24267      6.82629
H       2.12264      2.88353      6.96681
C       4.15461      2.05054      5.17969
C       3.64267     -0.21600      8.28616
H       3.85150     -0.96372      7.52640
C       2.56776     -1.48483      4.96371
H       2.30528     -1.26829      5.99455
C       8.21151      4.27946      3.76465
C       6.00844     -0.78635      5.33329
H       5.29850     -0.56983      4.54308
C       2.07501      2.20074      3.13411
C       0.70058      2.36070      2.91906
H      -0.01110      2.02302      3.66392
C       7.74303     -2.18991      6.26259
H       8.37840     -3.06943      6.19996
C       7.04015     -0.19772      7.43424
H       7.13290      0.47902      8.27951
C       6.77265      3.70016      2.04885
C       9.24407      5.00922      4.57403
H       9.05602      6.08632      4.60630
H      10.25058      4.86975      4.15365
H       9.27162      4.64972      5.60703
C       1.96035      5.43423      4.32796
H       1.88133      5.12622      3.28262
H       1.25468      6.26320      4.48105
H       1.61377      4.59632      4.93799
C       7.85221     -1.32402      7.35341
H       8.57433     -1.52673      8.13982
C       6.82018     -1.92106      5.25558
H       6.72832     -2.58937      4.40375
C       0.16774      2.32300      7.68942
H       0.18057      3.03716      8.50763
C       7.95927      2.87406      3.84647
C       2.49444      3.27235      0.99673
H       3.19922      3.62183      0.24883
C       1.12494      3.42858      0.79396
H       0.75829      3.90287     -0.11240
C       3.24171      5.45025      7.26215
H       2.26328      5.00679      7.06640
H       3.07295      6.33037      7.89697
H       3.83416      4.73786      7.84402
C       3.20734      1.65611     10.29874
H       3.05907      2.38518     11.09108
C      -0.92941      1.48456      7.50632
H      -1.78107      1.54493      8.17855
C       2.70685      0.36254     10.43596
H       2.15915      0.08058     11.33122
C      -0.92950      0.56165      6.46019
H      -1.78076     -0.09789      6.31421
C       7.78533      6.07191      1.92140
H       6.89390      6.51885      1.47159
H       8.49506      5.89116      1.10164
H       8.24041      6.81513      2.57759
C       6.10959      3.74831      0.70291
H       5.49263      2.86317      0.52313
H       6.85904      3.77919     -0.10138
H       5.47531      4.63261      0.57836
C       3.94478      6.93170      2.40100
H       4.84900      7.14270      1.82400
H       3.32529      7.83862      2.36661
H       3.39202      6.14714      1.87512
C       3.02085     -3.10897      3.23297
H       3.12214     -4.14289      2.91481
C       3.06824     -0.74596      2.72555
H       3.19668      0.04903      1.99745
C       6.01621      6.89908      7.12090
H       6.01497      6.10692      7.87538
H       5.63559      7.81244      7.60098
H       7.05735      7.08851      6.84376
C       2.69966     -2.81067      4.55633
H       2.54870     -3.61167      5.27498
C       0.22870      2.97324      1.75930
H      -0.84094      3.09783      1.61570
C       6.69761      1.12966      2.37653
H       6.97119      0.40009      3.13962
H       7.21951      0.84982      1.45146
H       5.62517      1.01335      2.19076
C       8.70618      1.94147      4.75233
H       8.70138      2.28633      5.79030
H       9.75327      1.86164      4.42934
H       8.28426      0.93476      4.74756
C       6.38015      8.01657      4.20167
H       7.38547      7.78949      4.57120
H       6.10183      8.99099      4.62563
H       6.44085      8.14491      3.12004
C       3.20340     -2.07230      2.31894
H       3.44269     -2.29422      1.28247
110
thioyldiide complex formation - reactant (quartet)
Ce      5.63929      4.29654      4.55605
P       4.96712      1.44513      6.57749
S       6.03766      3.11040      7.12418
P       2.58354      1.23657      4.64208
C       3.37811      5.91622      4.69443
C       3.42488      1.72868      8.89984
H       3.56778      2.79453      8.75922
C       5.20246      6.60329      5.94181
C       3.94113      5.93482      6.00506
C       4.28658      6.58590      3.82118
C       3.99727      0.82143      7.99018
C       6.11226      0.04572      6.26626
C       2.65553     -0.49918      4.16180
C       5.39533      7.04203      4.60147
C       7.55902      4.82019      2.67248
C       7.08058      2.57005      2.84678
C       0.18319      0.54830      5.93745
H       0.13178     -0.31947      5.28753
C       1.30479      1.41644      5.87429
C       3.15172     -1.01386      9.33557
H       3.05845     -2.08253      9.50948
C       2.92187      2.62896      2.16204
H       3.99014      2.59471      2.35436
C       1.30307      2.56455      6.70089
H       2.14763      3.24274      6.66400
C       4.15339      2.06402      5.08183
C       3.86240     -0.55961      8.23227
H       4.32199     -1.27656      7.55987
C       2.46572     -1.53161      5.11077
H       2.19342     -1.27871      6.13066
C       8.25474      4.31053      3.81372
C       5.94484     -0.87654      5.23055
H       5.13650     -0.76373      4.51730
C       2.03127      2.10272      3.10521
C       0.65437      2.18368      2.85896
H      -0.04792      1.79238      3.58919
C       7.85104     -2.13230      6.03196
H       8.52631     -2.97867      5.94002
C       7.15546     -0.12909      7.18710
H       7.29287      0.59212      7.98817
C       6.80745      3.75194      2.09523
C       9.30107      5.02672      4.61737
H       9.12016      6.10452      4.66175
H      10.30116      4.88510      4.18270
H       9.33896      4.65795      5.64646
C       1.98080      5.51873      4.32105
H       1.92712      5.10895      3.30930
H       1.31483      6.39264      4.35420
H       1.56288      4.76796      4.99494
C       8.01799     -1.21424      7.07040
H       8.82353     -1.34148      7.78817
C       6.81635     -1.96236      5.11574
H       6.67487     -2.67445      4.30803
C       0.24430      2.81984      7.56204
H       0.27236      3.70704      8.19000
C       7.97207      2.91433      3.90428
C       2.44150      3.21802      0.99079
H       3.14198      3.62014      0.26479
C       1.06989      3.29577      0.75598
H       0.69860      3.75962     -0.15391
C       3.25576      5.58618      7.29259
H       2.22515      5.26844      7.12191
H       3.21266      6.46626      7.94654
H       3.77996      4.79906      7.84593
C       2.71883      1.26322     10.00605
H       2.28583      1.97688     10.70163
C      -0.84277      1.94560      7.63571
H      -1.66850      2.14714      8.31112
C       2.57184     -0.10379     10.22727
H       2.02176     -0.46215     11.09269
C      -0.85661      0.80622      6.81541
H      -1.70010      0.12144      6.85254
C       7.87599      6.09980      1.95878
H       7.00789      6.53399      1.45486
H       8.62722      5.90544      1.18040
H       8.29570      6.85572      2.62395
C       6.13468      3.80794      0.75435
H       5.49243      2.93913      0.58652
H       6.87823      3.81348     -0.05554
H       5.52244      4.70735      0.62982
C       3.98683      6.95073      2.39670
H       4.89396      7.16211      1.82418
H       3.35896      7.85092      2.34460
H       3.44504      6.15309      1.87917
C       3.02903     -3.20393      3.44735
H       3.16838     -4.24558      3.17400
C       3.06247     -0.85495      2.85220
H       3.20466     -0.08576      2.09985
C       6.03440      6.99275      7.12860
H       5.99407      6.23338      7.91462
H       5.68085      7.93759      7.56669
H       7.08553      7.13334      6.86083
C       2.62971     -2.85886      4.75064
H       2.45724     -3.63672      5.48974
C       0.17655      2.77882      1.69344
H      -0.89420      2.84162      1.52051
C       6.69214      1.18394      2.42760
H       6.87980      0.45700      3.21840
H       7.27626      0.87285      1.55105
H       5.63579      1.09918      2.15476
C       8.69368      1.97668      4.82445
H       8.60881      2.27969      5.87276
H       9.76186      1.94898      4.57124
H       8.31420      0.95644      4.75009
C       6.41188      8.06657      4.19497
H       7.41232      7.85270      4.58508
H       6.12248      9.04834      4.59352
H       6.48714      8.17157      3.11178
C       3.24757     -2.19265      2.51225
H       3.55165     -2.44572      1.49954
112
thioyldiide complex formation - CO insertion adduct 
C       3.44671      1.01875     -1.50050
C       3.92549      2.34976     -1.32689
C       3.18338      3.20696     -2.20266
C       2.23489      2.40602     -2.90211
C       2.39140      1.04928     -2.45811
Ce      1.38667      2.38517     -0.30125
C       0.70472      4.99123      0.23338
C       1.77531      4.67872      1.12648
C       1.29245      3.72770      2.08185
C      -0.07761      3.46649      1.78515
C      -0.43984      4.24113      0.64256
C       3.08945      5.39705      1.22204
C       2.02561      3.22715      3.29168
C      -1.00003      2.66679      2.65208
C      -1.83035      4.43906      0.11176
C       0.68689      6.07594     -0.80352
C       5.13533      2.73334     -0.52609
C       3.52821      4.62729     -2.53985
C       1.39870      2.87175     -4.05902
C       1.70821     -0.15848     -3.02991
C       4.06644     -0.21257     -0.91614
S       1.31363      0.21316      1.38746
P       0.33599     -1.62213      0.92659
C       1.75434     -2.76323      0.62298
C       1.66512     -3.66783     -0.43721
C       2.70325     -4.56619     -0.68794
C       3.83357     -4.57122      0.12658
C       3.92737     -3.67175      1.19096
C       2.89645     -2.76794      1.43540
C      -0.26038     -2.13171      2.60298
C       0.12335     -3.33087      3.21429
C      -0.43695     -3.71492      4.43404
C      -1.38983     -2.91131      5.05498
C      -1.78465     -1.71685      4.44827
C      -1.22436     -1.33144      3.23409
C      -0.75729     -1.63740     -0.31232
P      -2.28671     -2.22814     -0.50836
C      -2.75301     -2.18653     -2.28999
C      -1.74222     -1.98765     -3.23337
C      -2.04063     -1.97599     -4.59523
C      -3.35454     -2.15793     -5.02404
C      -4.36988     -2.35035     -4.08686
C      -4.07152     -2.36484     -2.72598
C      -3.67790     -1.30404      0.29508
C      -4.90291     -1.88948      0.63981
C      -5.92157     -1.11990      1.20227
C      -5.72974      0.24299      1.42002
C      -4.51240      0.83328      1.07982
C      -3.49169      0.06337      0.52614
C      -2.62059     -3.98091     -0.02436
C      -2.78113     -4.31366      1.32913
C      -2.91624     -5.64399      1.71899
C      -2.88547     -6.66194      0.76583
C      -2.71735     -6.34223     -0.58022
C      -2.58590     -5.01113     -0.97339
C      -0.62065      1.98721     -1.57750
O      -1.54212      1.94432     -2.27310
H      -1.53944     -0.40484      2.76410
H      -5.06000     -2.95312      0.48428
H      -0.12474     -4.64751      4.89714
H      -0.73078     -1.83374     -2.86687
H      -2.53006      0.50390      0.27272
H       0.85924     -3.97214      2.74024
H      -2.79866     -3.53167      2.08294
H       0.77108     -3.64632     -1.05566
H      -4.87092     -2.50621     -2.00440
H       4.64193     -5.27202     -0.06580
H       2.97592     -2.05409      2.25076
H       5.10834      3.77876     -0.20693
H       6.04960      2.60221     -1.12039
H       5.24413      2.11082      0.36712
H      -1.83290      4.68941     -0.95263
H      -2.32671      5.26277      0.64171
H      -2.45235      3.54970      0.23982
H       4.80863     -3.67168      1.82740
H       2.62623     -5.26371     -1.51807
H      -4.36057      1.89608      1.25029
H      -1.24690     -1.82267     -5.32197
H      -3.58925     -2.14612     -6.08527
H      -1.89929      2.35293      2.11598
H      -1.32512      3.26187      3.51616
H      -0.50663      1.76569      3.02537
H      -2.52914     -1.08340      4.92350
H      -6.52397      0.84262      1.85679
H      -1.82378     -3.21089      6.00536
H      -6.86446     -1.58805      1.47284
H       2.65757      5.19589     -2.87653
H       4.26419      4.65590     -3.35467
H       3.97175      5.16047     -1.69476
H       0.52036      2.24144     -4.21445
H       1.98299      2.85316     -4.98866
H       1.04347      3.89724     -3.92033
H       1.69413      6.39769     -1.07611
H       0.15711      6.96126     -0.42758
H       0.17690      5.76425     -1.72117
H      -2.99043     -7.69952      1.07168
H      -2.46067     -4.77213     -2.02542
H       1.79335      2.17759      3.49638
H       1.75102      3.80988      4.18134
H       3.11019      3.30940      3.17578
H      -3.04215     -5.88364      2.77128
H      -5.39686     -2.48536     -4.41585
H       1.36539     -0.84418     -2.24874
H       2.38931     -0.70899     -3.69202
H       0.83206      0.12066     -3.62039
H       4.35337     -0.07633      0.12965
H       4.96966     -0.48504     -1.47898
H       3.38241     -1.06119     -0.94968
H       3.88768      4.75107      1.59859
H       3.01051      6.24352      1.91682
H       3.41343      5.80232      0.26038
H      -2.69214     -7.12981     -1.32891
112
thioyldiide complex formation - CO insertion TS 
C       8.10205      3.75451      3.41953
C       8.39367      5.14784      3.44161
C       7.52488      5.79727      2.50527
C       6.68246      4.80596      1.92203
C       7.04257      3.54028      2.49115
Ce      5.87901      4.94701      4.52372
C       4.94797      7.52355      4.84886
C       6.05918      7.39313      5.73898
C       5.69341      6.47616      6.77277
C       4.35192      6.05536      6.52814
C       3.89408      6.69739      5.33675
C       7.28829      8.25361      5.75097
C       6.48758      6.14768      8.00321
C       3.52989      5.25110      7.48801
C       2.48913      6.70824      4.80859
C       4.80442      8.51495      3.73167
C       9.55951      5.77571      4.14779
C       7.66909      7.20612      2.01190
C       5.75391      5.02067      0.76145
C       6.54965      2.20008      2.03387
C       8.88094      2.68550      4.12257
S       6.01752      2.82900      6.28679
P       4.76702      1.21754      5.78211
C       5.95854     -0.11138      5.29178
C       5.62120     -0.98503      4.25523
C       6.49053     -2.00771      3.87537
C       7.70927     -2.16723      4.53091
C       8.05680     -1.29886      5.56675
C       7.19017     -0.27452      5.94325
C       4.14741      0.63287      7.42252
C       4.57824     -0.54732      8.03837
C       4.03514     -0.94635      9.26094
C       3.05652     -0.17477      9.88234
C       2.61860      1.00330      9.27341
C       3.15922      1.40177      8.05470
C       3.59919      1.56613      4.63012
P       2.14032      0.82289      4.29995
C       1.76218      0.93830      2.49898
C       2.83879      0.89070      1.60701
C       2.61955      0.90218      0.23111
C       1.31920      0.97421     -0.26745
C       0.24186      1.03420      0.61518
C       0.46028      1.01359      1.99200
C       0.64990      1.56162      5.10960
C      -0.55473      0.86470      5.27514
C      -1.65340      1.48586      5.86855
C      -1.56159      2.80806      6.30112
C      -0.36542      3.50708      6.14277
C       0.73265      2.88446      5.55307
C       1.91514     -0.97940      4.65106
C       1.75011     -1.41118      5.97596
C       1.65836     -2.76930      6.26971
C       1.73217     -3.71601      5.24801
C       1.89550     -3.29707      3.92923
C       1.98521     -1.93787      3.63109
C       3.81523      3.82047      3.56659
O       2.91527      3.88242      2.84178
H       2.80776      2.31094      7.57735
H      -0.63314     -0.16989      4.95326
H       4.38033     -1.86647      9.72550
H       3.84511      0.86444      2.01523
H       1.67828      3.40714      5.43989
H       5.33356     -1.16489      7.56418
H       1.69118     -0.68500      6.78112
H       4.67210     -0.85345      3.74538
H      -0.38698      1.06926      2.66843
H       8.38913     -2.96194      4.23509
H       7.47007      0.41300      6.73642
H       9.40425      6.84054      4.33826
H      10.47188      5.68817      3.54218
H       9.76532      5.29100      5.10699
H       2.45748      6.77872      3.71765
H       1.93606      7.56975      5.20693
H       1.93443      5.80990      5.08862
H       9.00876     -1.41432      6.07847
H       6.21383     -2.67853      3.06631
H      -0.28700      4.53628      6.48303
H       3.46435      0.86233     -0.45156
H       1.14609      0.98958     -1.34025
H       2.60625      4.88968      7.02922
H       3.24264      5.86329      8.35366
H       4.08080      4.38179      7.85797
H       1.85385      1.61208      9.74852
H      -2.41794      3.28990      6.76524
H       2.63547     -0.48696     10.83438
H      -2.58014      0.93304      5.99779
H       6.72729      7.61021      1.63209
H       8.39130      7.24642      1.18515
H       8.03748      7.88465      2.78591
H       4.91114      4.32497      0.77029
H       6.28187      4.88393     -0.19246
H       5.33716      6.03213      0.75574
H       5.76983      8.90753      3.40588
H       4.19901      9.37388      4.05131
H       4.30801      8.08314      2.85608
H       1.66111     -4.77538      5.47950
H       2.10298     -1.62220      2.59878
H       6.35341      5.10268      8.29813
H       6.17565      6.77460      8.85018
H       7.55871      6.31437      7.85616
H       1.53123     -3.08619      7.30104
H      -0.77301      1.10132      0.23243
H       6.38292      1.51202      2.86642
H       7.27969      1.73282      1.35940
H       5.60912      2.28922      1.48553
H       9.24512      3.01848      5.09852
H       9.75421      2.39028      3.52445
H       8.27475      1.79459      4.29536
H       8.15385      7.73347      6.17096
H       7.12194      9.14590      6.36921
H       7.56125      8.60534      4.75271
H       1.94788     -4.02815      3.12675
112
thioyldiide complex formation - CO insertion product 
C       3.70370      1.04952     -1.32383
C       3.99550      2.44142     -1.29998
C       3.12355      3.09153     -2.23207
C       2.27903      2.10058     -2.81586
C       2.64212      0.83666     -2.25065
Ce      1.47659      2.24032     -0.21456
C       0.54535      4.82029      0.11402
C       1.65594      4.69259      1.00606
C       1.29336      3.77445      2.03654
C      -0.04805      3.35016      1.78869
C      -0.50754      3.99273      0.59955
C       2.88773      5.54902      1.01441
C       2.08712      3.44891      3.26827
C      -0.87109      2.54587      2.74836
C      -1.90791      3.99058      0.06122
C       0.40223      5.81254     -1.00272
C       5.16114      3.06888     -0.59333
C       3.26728      4.50154     -2.72306
C       1.33287      2.31476     -3.96197
C       2.14496     -0.50152     -2.70850
C       4.48303     -0.01971     -0.62129
S       1.62503      0.12236      1.54869
P       0.37270     -1.45867      1.03423
C       1.53649     -2.80860      0.53309
C       1.20664     -3.68330     -0.50438
C       2.07792     -4.70785     -0.87606
C       3.29212     -4.86870     -0.21274
C       3.63341     -3.99931      0.82413
C       2.76512     -2.97393      1.19359
C      -0.28399     -2.06928      2.65098
C       0.15984     -3.24662      3.26721
C      -0.36469     -3.64262      4.49881
C      -1.33824     -2.87246      5.13047
C      -1.78418     -1.69593      4.52498
C      -1.25976     -1.29739      3.29848
C      -0.79991     -1.01283     -0.14374
P      -2.26062     -1.85219     -0.45108
C      -2.63632     -1.75614     -2.24647
C      -1.56168     -1.81505     -3.14005
C      -1.78684     -1.80921     -4.51436
C      -3.08876     -1.73506     -5.00773
C      -4.16324     -1.66913     -4.12217
C      -3.94057     -1.68143     -2.74641
C      -3.74530     -1.13445      0.37426
C      -4.94509     -1.84162      0.53860
C      -6.04741     -1.22749      1.13198
C      -5.96392      0.09514      1.56595
C      -4.77363      0.80293      1.40692
C      -3.67138      0.18980      0.81543
C      -2.44296     -3.65920     -0.08275
C      -2.63066     -4.09380      1.23879
C      -2.74183     -5.45250      1.52685
C      -2.67209     -6.39760      0.50385
C      -2.49748     -5.97582     -0.81267
C      -2.38542     -4.61703     -1.10616
C      -0.58316      0.76495     -0.97430
O      -1.42827      1.03451     -1.76274
H      -1.61186     -0.38355      2.83082
H      -5.01754     -2.87616      0.21555
H      -0.00945     -4.55975      4.96143
H      -0.55183     -1.83993     -2.74193
H      -2.73652      0.72779      0.69405
H       0.90992     -3.86468      2.78591
H      -2.69360     -3.37116      2.04618
H       0.26473     -3.55506     -1.02750
H      -4.78430     -1.61532     -2.06683
H       3.97298     -5.66389     -0.50448
H       3.04216     -2.28444      1.98578
H       5.00274      4.13239     -0.39787
H       6.07439      2.98686     -1.19896
H       5.36667      2.58173      0.36474
H      -1.92998      4.03604     -1.03130
H      -2.46986      4.85632      0.43879
H      -2.45885      3.09301      0.35059
H       4.58225     -4.11304      1.34165
H       1.80631     -5.37769     -1.68748
H      -4.70136      1.83297      1.74491
H      -0.94433     -1.85053     -5.19927
H      -3.26542     -1.72154     -6.07983
H      -1.78845      2.17587      2.28288
H      -1.17131      3.15952      3.60891
H      -0.31838      1.68268      3.12983
H      -2.54124     -1.08525      5.00949
H      -6.82344      0.57071      2.03047
H      -1.74640     -3.18282      6.08860
H      -6.97056     -1.78625      1.26012
H       2.32487      4.90694     -3.10023
H       3.98821      4.54454     -3.55100
H       3.63644      5.17853     -1.94788
H       0.46173      1.65627     -3.90513
H       1.82941      2.12977     -4.92506
H       0.95583      3.34129     -3.98715
H       1.36833      6.20003     -1.33305
H      -0.19712      6.67521     -0.68097
H      -0.10054      5.38334     -1.87600
H      -2.75824     -7.45655      0.73160
H      -2.26039     -4.30130     -2.13739
H       1.95042      2.40578      3.56868
H       1.77973      4.08021      4.11422
H       3.15876      3.60965      3.11802
H      -2.88241     -5.76937      2.55626
H      -5.17907     -1.60046     -4.50159
H       1.99870     -1.19719     -1.87807
H       2.86113     -0.96426     -3.40129
H       1.19300     -0.40779     -3.23624
H       4.84313      0.31246      0.35667
H       5.35916     -0.31377     -1.21612
H       3.87846     -0.91281     -0.45259
H       3.75250      5.02479      1.43141
H       2.72815      6.44303      1.63233
H       3.15948      5.89883      0.01500
H      -2.45308     -6.70361     -1.61834
112
thioyldiide complex formation - O coordination TS
C       3.98702      1.01248     -1.17252
C       4.06224      2.40745     -1.04063
C       3.12754      3.20688     -1.71961
C       2.13073      2.61683     -2.49443
C       2.05261      1.23050     -2.60584
C       2.98621      0.43073     -1.94759
P       5.36683      3.18187     -0.02205
C       6.39516      4.14041     -1.18614
C       6.20928      4.09234     -2.57448
C       7.03989      4.82875     -3.41667
C       8.06622      5.60844     -2.88457
C       8.26297      5.64858     -1.50411
C       7.43159      4.92510     -0.65257
C       4.75952      4.10198      1.38931
P       3.19851      4.89633      1.65802
C       2.67848      5.86113      0.21310
C       1.32625      6.04040     -0.12931
C       0.97081      6.86658     -1.19035
C       1.94986      7.53351     -1.93091
C       3.29439      7.36661     -1.59462
C       3.65803      6.54643     -0.53110
S       3.35055      6.20432      3.36621
Ce      5.77357      5.72110      4.48759
C       7.83527      7.25230      3.37090
C       8.00721      7.36443      4.78213
C       6.91811      8.13153      5.29867
C       6.05499      8.45656      4.21538
C       6.62632      7.91406      3.01974
C       9.26543      6.98200      5.50561
C       6.79320      8.66974      6.69245
C       4.86926      9.37367      4.27321
C       6.12003      8.19040      1.63672
C       8.86116      6.67618      2.44062
C       4.18885      4.23583      6.21933
C       5.03911      5.01915      7.04759
C       6.37865      4.53451      6.88952
C       6.35267      3.46997      5.94217
C       4.99620      3.28651      5.52995
C       2.69183      4.28622      6.21333
C       4.57304      6.01275      8.07128
C       7.54140      4.89654      7.76552
C       7.50866      2.59847      5.54460
C       4.48786      2.13539      4.71881
C       1.82997      3.74035      2.01188
C       1.91003      2.37423      1.71625
C       0.85587      1.51849      2.02683
C      -0.29482      2.01472      2.63951
C      -0.37916      3.37123      2.95169
C       0.67676      4.22870      2.65088
C       6.41716      1.80216      0.53365
C       5.93361      0.94490      1.53259
C       6.67029     -0.17241      1.91566
C       7.89602     -0.44596      1.30871
C       8.37784      0.40142      0.31079
C       7.64263      1.51664     -0.08159
H       4.70510      6.42672     -0.27369
H       5.42075      3.48054     -2.99980
H      -0.07921      6.98703     -1.44412
H       4.98757      1.16429      2.01676
H       7.58844      4.93740      0.42278
H       0.55193      5.51787      0.42298
H       3.17835      4.28724     -1.65486
H       2.79754      1.97935      1.23562
H       8.02642      2.16840     -0.85916
H      -1.11643      1.34631      2.88179
H       0.62528      5.27556      2.93618
H       5.34014      6.75453      8.30833
H       4.30982      5.51044      9.01275
H       3.68266      6.55258      7.73510
H       8.58413      6.85251      1.39847
H       8.99191      5.59681      2.57026
H       9.83653      7.15403      2.60036
H      -1.26424      3.76348      3.44525
H       0.93441      0.46165      1.78679
H       9.06807      6.24619     -1.08582
H       6.28787     -0.82580      2.69487
H       8.47270     -1.31512      1.61211
H       6.51365      7.47510      0.90910
H       6.41688      9.19412      1.30174
H       5.02850      8.13709      1.59604
H       4.06697      7.87968     -2.16100
H       8.71316      6.18040     -3.54402
H       1.66730      8.17696     -2.75924
H       6.88588      4.78746     -4.49135
H       8.50199      4.76935      7.25984
H       7.56062      4.25524      8.65738
H       7.48636      5.92949      8.12036
H       7.51349      2.39737      4.46915
H       7.47495      1.63298      6.06807
H       8.46704      3.06406      5.79223
H       9.14355      7.01218      6.59050
H      10.07993      7.67617      5.25509
H       9.61229      5.97868      5.23593
H       1.27154      0.77462     -3.20792
H       4.71071      0.37854     -0.67224
H       4.10551      9.08801      3.54482
H       5.16330     10.41168      4.06217
H       4.39620      9.36336      5.25967
H       1.41380      3.24998     -3.00875
H       9.33149      0.19449     -0.16668
H       3.66080      2.42111      4.06342
H       4.12554      1.32997      5.37313
H       5.28391      1.71924      4.09855
H       2.31724      5.30986      6.30300
H       2.28378      3.70530      7.05228
H       2.27767      3.87727      5.28950
H       5.74906      8.75597      7.00811
H       7.23200      9.67444      6.76197
H       7.31220      8.04570      7.42533
H       2.94182     -0.65082     -2.03938
C       5.71336      4.38789      2.42942
O       6.92304      4.04017      2.41145
112
thioyldiide complex formation - O coordination product 
C      -2.68852     -4.37360     -1.44707
C      -2.51977     -3.55536     -0.31519
C      -2.39450     -4.16174      0.95154
C      -2.45438     -5.54952      1.07174
C      -2.61893     -6.35128     -0.05424
C      -2.73782     -5.75603     -1.31568
P      -2.42935     -1.75694     -0.46098
C      -3.79888     -1.04691      0.44408
C      -4.75054     -1.80808      1.15804
C      -5.78883     -1.18208      1.82893
C      -5.91963      0.21607      1.80432
C      -4.98872      0.97537      1.09440
C      -3.93026      0.36493      0.42820
C      -0.75757     -1.05499     -0.03613
C      -0.35136      0.17991     -0.53475
O      -0.82563      1.02407     -1.36150
Ce      1.19798      1.93595     -0.33319
C      -0.75324      3.72311      0.51058
C       0.28987      4.53921     -0.01846
C       1.40859      4.45037      0.86789
C       1.07117      3.54434      1.91225
C      -0.27316      3.09659      1.69236
C       0.10983      5.51325     -1.14675
C       2.62361      5.32925      0.84308
C       1.87965      3.27295      3.14695
C      -1.07120      2.28172      2.66529
C      -2.14553      3.66351     -0.04434
C       3.52197      0.81816     -1.38102
C       3.72200      2.22659     -1.42561
C       2.82019      2.77034     -2.39825
C       2.04611      1.69774     -2.92542
C       2.47996      0.49004     -2.29524
C       4.39022     -0.15737     -0.64788
C       4.85798      2.95162     -0.76377
C       2.87301      4.16135     -2.95619
C       1.03908      1.78405     -4.03477
C       2.07955     -0.89242     -2.71142
P       0.42582     -1.56303      1.19175
C      -0.40303     -2.07565      2.72109
C       0.10160     -3.09093      3.55086
C      -0.54562     -3.41297      4.73825
C      -1.70760     -2.73263      5.11825
C      -2.21126     -1.72087      4.30329
C      -1.56261     -1.38419      3.11657
S       1.75093      0.01636      1.65165
C       1.43161     -2.98611      0.65367
C       1.01350     -3.83417     -0.38068
C       1.80394     -4.91119     -0.77264
C       3.02155     -5.15930     -0.13678
C       3.44960     -4.31592      0.88765
C       2.66748     -3.23065      1.27782
C      -2.66037     -1.35339     -2.21601
C      -1.65107     -1.68537     -3.13411
C      -1.85589     -1.50257     -4.50028
C      -3.05786     -0.97078     -4.96368
C      -4.06287     -0.63290     -4.05358
C      -3.87199     -0.83203     -2.68966
H      -1.95738     -0.58985      2.49300
H      -4.67666     -2.89062      1.17213
H      -0.14677     -4.20339      5.36840
H      -0.70640     -2.08100     -2.77462
H      -3.21334      0.96600     -0.12369
H       0.98978     -3.64150      3.25717
H      -2.26100     -3.55307      1.83784
H       0.06442     -3.65795     -0.87430
H      -4.66229     -0.58178     -1.98938
H       3.63591     -6.00134     -0.44338
H       3.02092     -2.55391      2.05055
H       4.67341      4.02527     -0.68297
H       5.78427      2.82729     -1.34122
H       5.05951      2.57217      0.24318
H      -2.82837      3.20055      0.67168
H      -2.20574      3.09252     -0.97762
H      -2.52174      4.67339     -0.24645
H       4.40217     -4.49448      1.37922
H       1.46386     -5.56063     -1.57441
H      -5.08526      2.05771      1.06007
H      -1.06992     -1.76907     -5.20174
H      -3.21379     -0.82210     -6.02851
H      -1.93120      1.80510      2.18715
H      -1.45468      2.91116      3.48023
H      -0.46389      1.49072      3.11403
H      -3.11458     -1.18768      4.58567
H      -6.73815      0.69998      2.32869
H      -2.21338     -2.99199      6.04412
H      -6.51508     -1.78634      2.36615
H       1.90444      4.49627     -3.33590
H       3.57918      4.20563     -3.79637
H       3.21353      4.89280     -2.21868
H       0.69656      2.81114     -4.19070
H       0.15532      1.17355     -3.82671
H       1.46898      1.43893     -4.98452
H       1.06304      5.90081     -1.51265
H      -0.48365      6.37849     -0.82022
H      -0.41814      5.06977     -1.99748
H      -2.65688     -7.43240      0.04502
H      -2.79419     -3.92466     -2.42892
H       1.75368      2.24275      3.49207
H       1.57428      3.93863      3.96590
H       2.94870      3.43673      2.98104
H      -2.36102     -6.00076      2.05555
H      -5.00281     -0.21922     -4.40788
H       2.06742     -1.59362     -1.87349
H       2.77750     -1.28778     -3.46237
H       1.08455     -0.89092     -3.16141
H       4.68575      0.21250      0.33784
H       5.30824     -0.35251     -1.21948
H       3.88339     -1.11141     -0.49235
H       3.50160      4.83711      1.27060
H       2.44902      6.23903      1.43328
H       2.88230      5.65433     -0.16848
H      -2.87988     -6.37232     -2.19910
112
thioyldiide complex formation - P - C activation TS 
C       3.56385      1.06842     -1.42064
C       3.68752      2.48351     -1.49450
C       2.71864      2.96240     -2.43522
C       1.98972      1.84050     -2.92376
C       2.50762      0.66806     -2.29137
Ce      1.21550      2.05430     -0.31044
C       0.28555      4.62014      0.14889
C       1.43286      4.49774      0.99487
C       1.13412      3.54118      2.00563
C      -0.21249      3.08990      1.80357
C      -0.73324      3.77072      0.66959
C       2.63976      5.38775      0.96982
C       1.98875      3.21713      3.19591
C      -0.98075      2.21910      2.75248
C      -2.14102      3.72041      0.15624
C       0.06390      5.64801     -0.92288
C       4.81555      3.27359     -0.89747
C       2.66031      4.35138     -2.99896
C       0.94671      1.85381     -4.00180
C       2.15651     -0.73919     -2.66700
C       4.51692      0.15528     -0.71113
S       1.82375      0.00922      1.61059
P       0.45318     -1.46419      1.15749
C       1.38100     -2.94509      0.57691
C       0.69840     -4.00140     -0.04143
C       1.39068     -5.13176     -0.46971
C       2.76912     -5.22461     -0.27934
C       3.45226     -4.18413      0.34692
C       2.76342     -3.04886      0.77437
C      -0.34463     -2.05544      2.69233
C       0.27094     -3.01771      3.50300
C      -0.32085     -3.40414      4.70271
C      -1.53285     -2.83911      5.10040
C      -2.15096     -1.88227      4.29685
C      -1.55928     -1.48793      3.09754
C      -0.75808     -0.90370     -0.00296
P      -2.40046     -2.00778     -0.40867
C      -2.45782     -1.69911     -2.21523
C      -1.34781     -2.02389     -3.00459
C      -1.40265     -1.88770     -4.39012
C      -2.56428     -1.41296     -5.00025
C      -3.67159     -1.08572     -4.22080
C      -3.62241     -1.23377     -2.83481
C      -3.78951     -1.07322      0.30840
C      -4.91402     -1.70512      0.86886
C      -5.96008     -0.95639      1.39785
C      -5.92362      0.43861      1.35635
C      -4.82791      1.07454      0.77640
C      -3.76518      0.33371      0.26041
C      -2.95935     -3.77690     -0.32024
C      -3.04411     -4.38447      0.95658
C      -3.22514     -5.75447      1.08884
C      -3.27781     -6.57765     -0.04120
C      -3.15146     -6.00021     -1.30575
C      -2.99123     -4.62477     -1.45003
C      -0.37115      0.31641     -0.50307
O      -0.79885      1.18472     -1.33225
H      -2.03984     -0.74123      2.47358
H      -4.97577     -2.78745      0.88150
H       0.16274     -4.15177      5.32529
H      -0.44169     -2.38965     -2.53080
H      -2.93219      0.84685     -0.21002
H       1.20931     -3.46865      3.19442
H      -2.96041     -3.77014      1.85035
H      -0.37704     -3.95628     -0.18233
H      -4.49109     -0.98473     -2.23318
H       3.30759     -6.10675     -0.61514
H       3.29280     -2.23427      1.26012
H       4.59379      4.34180     -0.84815
H       5.72520      3.16200     -1.50317
H       5.06776      2.94011      0.11456
H      -2.79545      3.23044      0.88015
H      -2.22765      3.17653     -0.79104
H      -2.52840      4.73363     -0.00229
H       4.52533     -4.25166      0.50421
H       0.84598     -5.94028     -0.94875
H      -4.80370      2.15871      0.71178
H      -0.53755     -2.15089     -4.99271
H      -2.60512     -1.30046     -6.08033
H      -1.82128      1.72494      2.25829
H      -1.38646      2.81064      3.58479
H      -0.34722      1.43700      3.17960
H      -3.09643     -1.44080      4.59882
H      -6.74736      1.02203      1.75820
H      -1.99466     -3.14552      6.03512
H      -6.81543     -1.46812      1.83109
H       1.65201      4.63309     -3.31361
H       3.30633      4.43134     -3.88353
H       3.00701      5.10248     -2.28413
H       0.54420      2.85798     -4.16284
H       0.10469      1.19955     -3.75780
H       1.36865      1.51631     -4.95771
H       1.00226      6.03666     -1.32432
H      -0.49424      6.50672     -0.52480
H      -0.51828      5.25281     -1.76168
H      -3.40396     -7.65123      0.06491
H      -2.91656     -4.20073     -2.44614
H       1.85410      2.18111      3.51887
H       1.73540      3.86536      4.04582
H       3.05333      3.36223      2.98761
H      -3.31137     -6.18776      2.08231
H      -4.57920     -0.71595     -4.69013
H       2.28397     -1.43453     -1.83355
H       2.79304     -1.09210     -3.49057
H       1.11950     -0.80666     -3.00164
H       4.82287      0.54745      0.26341
H       5.42762      0.01689     -1.31015
H       4.07746     -0.82918     -0.54165
H       3.53752      4.88461      1.33925
H       2.47917      6.26568      1.60999
H       2.85783      5.76312     -0.03401
H      -3.19580     -6.62548     -2.19464
112
thioyldiide complex formation - P - C activation product 
C      -4.31421     -5.39624     -2.53772
C      -3.51669     -5.08719     -1.42826
C      -3.30520     -6.07740     -0.45624
C      -3.89246     -7.33416     -0.57820
C      -4.68618     -7.62948     -1.68662
C      -4.89170     -6.65952     -2.66607
P      -2.67560     -3.46526     -1.16642
C      -3.88567     -2.55742     -0.11094
C      -5.21537     -2.95586      0.08108
C      -6.06286     -2.21835      0.90757
C      -5.59559     -1.07117      1.54709
C      -4.27314     -0.66756      1.36378
C      -3.41982     -1.40952      0.54926
C       0.05888      0.02305      1.02671
C       0.07927      1.02118      0.24343
O       0.03291      1.97051     -0.52754
Ce      2.31400      2.98721      0.05865
C       0.54294      4.83579      1.02098
C       1.55438      5.60974      0.38864
C       2.76496      5.45346      1.14186
C       2.49265      4.59053      2.24417
C       1.12021      4.19413      2.16043
C       1.32477      6.59428     -0.72061
C       4.02406      6.24935      0.95825
C       3.41785      4.29608      3.38742
C       0.37270      3.40087      3.19123
C      -0.90931      4.80514      0.64918
C       4.23407      1.59509     -1.36022
C       4.59660      2.96900     -1.45652
C       3.59871      3.63415     -2.24363
C       2.60401      2.67574     -2.59943
C       2.99584      1.41467     -2.04191
C       5.08474      0.50580     -0.78278
C       5.90811      3.55753     -1.02466
C       3.73081      5.01086     -2.82374
C       1.43895      2.88822     -3.52225
C       2.29941      0.10769     -2.28062
P       1.39450     -0.39664      2.00633
C       0.83368     -0.62089      3.73129
C       1.73015     -0.50256      4.79967
C       1.28991     -0.71226      6.10461
C      -0.04403     -1.03718      6.35003
C      -0.94030     -1.14897      5.28778
C      -0.50593     -0.94173      3.98022
S       2.95603      0.96935      1.96014
C       2.01454     -2.04036      1.50026
C       1.22013     -2.85919      0.69006
C       1.67728     -4.12278      0.31849
C       2.92308     -4.57268      0.75169
C       3.71855     -3.75549      1.55638
C       3.26900     -2.49193      1.93002
C      -2.87579     -2.64282     -2.80624
C      -1.87522     -2.87259     -3.76275
C      -1.94492     -2.28458     -5.02342
C      -3.00837     -1.44022     -5.34187
C      -4.00055     -1.19215     -4.39491
C      -3.93722     -1.79009     -3.13659
H      -1.20167     -1.01800      3.14965
H      -5.58781     -3.84786     -0.41455
H       1.98861     -0.61519      6.93106
H      -1.03236     -3.51328     -3.51331
H      -2.38426     -1.09338      0.43443
H       2.76376     -0.22718      4.60871
H      -2.67295     -5.85964      0.40181
H       0.25221     -2.50499      0.34637
H      -4.71389     -1.58826     -2.40467
H       3.27825     -5.55736      0.45966
H       3.89717     -1.84831      2.53967
H       5.83251      4.62981     -0.82526
H       6.66968      3.43007     -1.80611
H       6.29336      3.07853     -0.11986
H      -1.33702      3.80448      0.75174
H      -1.07094      5.12157     -0.38467
H      -1.48629      5.48128      1.29377
H       4.69366     -4.10076      1.88902
H       1.05399     -4.75058     -0.31206
H      -3.89772      0.22257      1.86155
H      -1.16277     -2.47645     -5.75316
H      -3.05912     -0.97217     -6.32127
H      -0.47661      2.86530      2.75736
H      -0.02242      4.05742      3.97855
H       1.01639      2.65734      3.66780
H      -1.98178     -1.39503      5.47571
H      -6.25791     -0.49708      2.18975
H      -0.38569     -1.19739      7.36907
H      -7.09115     -2.54103      1.04949
H       2.76159      5.45486     -3.06353
H       4.30691      4.97348     -3.75805
H       4.25752      5.69646     -2.15412
H       1.18345      3.94745     -3.61778
H       0.54429      2.36362     -3.17347
H       1.66492      2.51769     -4.53119
H       2.25239      6.86494     -1.22939
H       0.89307      7.52321     -0.32489
H       0.62905      6.21608     -1.47643
H      -5.13712     -8.61289     -1.78871
H      -4.48196     -4.64649     -3.30545
H       3.25477      3.29182      3.78708
H       3.26285      5.01230      4.20608
H       4.46853      4.36455      3.09085
H      -3.72169     -8.08686      0.18695
H      -4.82866     -0.53016     -4.63461
H       2.47737     -0.60496     -1.47102
H       2.65419     -0.35744     -3.21027
H       1.21792      0.23693     -2.37465
H       5.67368      0.85201      0.07079
H       5.78557      0.13126     -1.54124
H       4.48478     -0.33760     -0.43527
H       4.90884      5.70537      1.30126
H       3.97843      7.18264      1.53533
H       4.18990      6.52942     -0.08552
H      -5.50596     -6.88414     -3.53427
112
thioyldiide complex formation - Isomerization TS 
C      -4.26181     -2.10178     -3.44755
C      -3.12293     -2.84843     -3.11888
C      -2.22214     -3.18636     -4.14040
C      -2.46458     -2.80869     -5.45874
C      -3.60350     -2.06802     -5.77435
C      -4.49761     -1.71280     -4.76591
P      -2.69542     -3.39254     -1.40866
C      -3.84935     -2.39746     -0.36876
C      -5.11796     -2.83224      0.03725
C      -5.92139     -2.02205      0.83936
C      -5.47213     -0.76527      1.24161
C      -4.21022     -0.32289      0.84496
C      -3.40110     -1.13680      0.05486
C      -3.43911     -5.07935     -1.32783
C      -4.33841     -5.59309     -2.27122
C      -4.83300     -6.89113     -2.14499
C      -4.44146     -7.69149     -1.07314
C      -3.54563     -7.19122     -0.12824
C      -3.04176     -5.89969     -0.26063
P       1.48462     -0.19062      1.97354
C       1.97396     -1.84504      1.36295
C       1.12456     -2.54822      0.50172
C       1.47690     -3.82396      0.06457
C       2.67439     -4.40147      0.48397
C       3.52557     -3.69972      1.33848
C       3.17992     -2.42372      1.77696
C       0.74005     -0.50067      3.61252
C       1.54825     -0.61012      4.74964
C       0.97296     -0.88722      5.98743
C      -0.40783     -1.05286      6.09622
C      -1.21501     -0.93796      4.96506
C      -0.64528     -0.66229      3.72362
S       3.14907      1.01233      2.15841
Ce      2.44268      2.97846      0.25278
C       3.14432      1.55081     -1.97517
C       4.32741      1.55403     -1.18514
C       4.79978      2.89717     -1.09514
C       3.92110      3.72100     -1.87619
C       2.88565      2.89109     -2.40637
C       5.05183      0.34753     -0.67286
C       6.11781      3.31431     -0.50903
C       4.22083      5.11913     -2.32929
C       1.83453      3.30124     -3.39649
C       2.37911      0.33905     -2.41901
C       0.54581      4.63700      1.30861
C       1.38924      5.48951      0.54383
C       2.67112      5.52690      1.18384
C       2.61584      4.68919      2.34008
C       1.29780      4.14075      2.41755
C      -0.91696      4.40924      1.06931
C       0.93527      6.33263     -0.61160
C       3.78517      6.48639      0.88327
C       3.67245      4.57670      3.39936
C       0.74644      3.35004      3.56543
H      -1.26851     -0.56236      2.83935
H      -5.47766     -3.80957     -0.27164
H       1.60288     -0.96671      6.86913
H      -1.32110     -3.74528     -3.89759
H      -2.41095     -0.78890     -0.22969
H       2.62099     -0.45747      4.66721
H      -2.32981     -5.52165      0.46993
H       0.19511     -2.09623      0.16803
H      -4.96401     -1.81885     -2.66879
H       2.94877     -5.39532      0.14057
H       3.85365     -1.86712      2.42270
H       6.13290      4.37473     -0.24206
H       6.93529      3.15347     -1.22563
H       6.36050      2.74509      0.39300
H      -1.24859      3.45380      1.48434
H      -1.16254      4.40462      0.00450
H      -1.51247      5.19838      1.54788
H       4.46437     -4.14338      1.65858
H       0.80975     -4.35823     -0.60593
H      -3.84826      0.65334      1.15574
H      -1.75788     -3.08193     -6.23779
H      -3.78867     -1.76259     -6.80060
H      -0.05860      2.67957      3.25201
H       0.33637      4.01959      4.33385
H       1.51584      2.73281      4.03474
H      -2.29143     -1.06048      5.04735
H      -6.10064     -0.13489      1.86503
H      -0.85472     -1.26573      7.06356
H      -6.90220     -2.37462      1.14800
H       3.31644      5.70891     -2.50185
H       4.76894      5.09292     -3.28078
H       4.84604      5.66002     -1.61653
H       1.64027      4.37694     -3.35682
H       0.88645      2.78903     -3.21229
H       2.14716      3.06791     -4.42371
H       1.77265      6.68665     -1.21776
H       0.39852      7.22279     -0.25707
H       0.25291      5.78827     -1.27185
H      -4.82769     -8.70265     -0.97725
H      -4.65008     -4.97613     -3.10907
H       3.67817      3.58394      3.85780
H       3.50293      5.31007      4.20038
H       4.67308      4.76074      2.99798
H      -3.23057     -7.81112      0.70695
H      -5.38364     -1.13012     -5.00426
H       2.43843     -0.47784     -1.69452
H       2.77969     -0.03953     -3.36892
H       1.32230      0.56732     -2.57754
H       5.57609      0.55383      0.26364
H       5.79715      0.01439     -1.40799
H       4.37564     -0.48868     -0.48243
H       4.77448      6.02894      0.98542
H       3.75259      7.33221      1.58265
H       3.71035      6.90033     -0.12404
H      -5.52790     -7.27628     -2.88679
C       0.31112      0.47729      0.95532
C       0.06789      1.21577     -0.04341
O      -0.19859      1.94502     -0.96797
112
thioyldiide complex formation - Isomerization product (Final product) 
C       1.11213      3.93744      2.54604
C       0.74252      4.70787      1.40145
C       1.79266      5.63562      1.14064
C       2.81351      5.43757      2.12505
C       2.39272      4.38956      2.99269
Ce      2.82363      3.14251      0.60153
C       3.61362      3.48430     -1.97963
C       3.92550      2.11398     -1.72261
C       4.98634      2.06833     -0.77445
C       5.34165      3.40670     -0.43525
C       4.50605      4.28459     -1.19744
C       3.36061      0.94033     -2.46477
C       5.72058      0.83929     -0.32996
C       6.52954      3.81006      0.38952
C       4.75293      5.75004     -1.40110
C       2.67734      3.98510     -3.04268
C      -0.59326      4.67727      0.71867
C       1.70819      6.76715      0.15807
C       4.01812      6.30501      2.34557
C       3.07734      3.95307      4.25472
C       0.23002      2.96598      3.26981
S       3.17545      0.74291      2.21790
P       1.58553      0.01216      1.19515
C       1.08969      1.28127      0.14678
C       0.29196      1.44095     -0.85494
O      -0.40928      1.67315     -1.78104
C       2.00966     -1.52151      0.28396
C       1.11482     -2.02591     -0.66875
C       1.40580     -3.20827     -1.34280
C       2.59133     -3.89315     -1.06980
C       3.48331     -3.39396     -0.12284
C       3.19550     -2.20950      0.55578
C       0.24594     -0.53240      2.31861
C       0.56694     -1.06332      3.57283
C      -0.44416     -1.53285      4.40776
C      -1.77567     -1.47524      3.99594
C      -2.09793     -0.94249      2.74849
C      -1.09022     -0.46828      1.91051
C      -3.14194     -0.61002     -1.73759
C      -3.68231     -1.88075     -1.48803
C      -4.79206     -1.98500     -0.63807
C      -5.35303     -0.84445     -0.06325
C      -4.81316      0.41455     -0.32753
C      -3.70536      0.53055     -1.16741
P      -2.84846     -3.31996     -2.28746
C      -3.45159     -4.73978     -1.27454
C      -4.56455     -5.52522     -1.60129
C      -4.93753     -6.59701     -0.79035
C      -4.20781     -6.89534      0.35910
C      -3.09669     -6.12097      0.69322
C      -2.71651     -5.05785     -0.12214
C      -3.79656     -3.51709     -3.85750
C      -5.01334     -2.87906     -4.13034
C      -5.65343     -3.06867     -5.35485
C      -5.09102     -3.90180     -6.32034
C      -3.87828     -4.54027     -6.06111
C      -3.23236     -4.34087     -4.84362
H      -1.35236     -0.04084      0.94695
H      -5.21593     -2.96158     -0.42152
H      -0.19176     -1.93870      5.38352
H      -2.27737     -4.82625     -4.65478
H      -2.27004     -0.50676     -2.37899
H       1.60376     -1.09161      3.89731
H      -1.83824     -4.46982      0.13456
H       0.18845     -1.50304     -0.89088
H      -5.45918     -2.22854     -3.38380
H       2.81880     -4.81510     -1.59794
H       3.88865     -1.80926      1.29081
H       6.40677      4.80398      0.82918
H       7.44320      3.84080     -0.22079
H       6.71131      3.10787      1.20855
H      -1.00364      3.66466      0.67312
H      -0.53832      5.05605     -0.30611
H      -1.32156      5.29993      1.25701
H       4.40784     -3.92395      0.08902
H       0.70153     -3.58898     -2.07699
H      -3.26495      1.50158     -1.37327
H      -3.42945     -5.18504     -6.81194
H      -5.59147     -4.04760     -7.27376
H      -0.44858      2.44877      2.58688
H      -0.38612      3.48193      4.01912
H       0.81282      2.20230      3.79151
H      -3.13233     -0.89044      2.42208
H      -5.25157      1.30122      0.12261
H      -2.56268     -1.84006      4.65033
H      -6.21601     -0.94052      0.59090
H       3.85251      6.28566     -1.71043
H       5.49904      5.89683     -2.19413
H       5.14607      6.23713     -0.50499
H       2.28426      4.97820     -2.80525
H       1.81907      3.32042     -3.17546
H       3.18429      4.06311     -4.01487
H       2.68216      7.22527     -0.02636
H       1.04800      7.55751      0.53941
H       1.30013      6.45208     -0.80821
H      -4.49941     -7.73147      0.98896
H      -5.13840     -5.29994     -2.49558
H       2.98051      2.87536      4.41599
H       2.64206      4.45746      5.12853
H       4.14498      4.19108      4.24350
H      -2.51839     -6.35130      1.58399
H      -6.59530     -2.56385     -5.55323
H       3.37039      0.02830     -1.86306
H       3.95029      0.74122     -3.37000
H       2.32926      1.11253     -2.78325
H       6.05534      0.91388      0.70857
H       6.61020      0.67778     -0.95397
H       5.09840     -0.05560     -0.40495
H       4.88912      5.72970      2.67518
H       3.81889      7.05638      3.12132
H       4.30343      6.84893      1.44201
H      -5.80182     -7.19922     -1.05829
112
thioyldiide complex formation - S - C activation TS 
C       2.86486      3.08959     -1.83916
C       4.00791      2.75295     -1.04429
C       4.10323      1.33560     -0.99138
C       3.03522      0.79023     -1.77411
C       2.28398      1.87313     -2.30522
Ce      1.78498      1.91580      0.41436
O      -0.33383      1.66832     -0.57106
C      -0.06259      0.52840     -0.01350
C      -0.68991     -0.66949      0.09487
P      -2.08337     -1.22840     -0.75665
C      -2.56877     -2.88652     -0.14753
C      -2.77582     -3.96402     -1.01716
C      -3.15850     -5.20777     -0.51523
C      -3.34015     -5.38515      0.85516
C      -3.14335     -4.31332      1.72633
C      -2.76260     -3.06993      1.22790
C       5.05781      3.70470     -0.55089
C       5.23173      0.54641     -0.39576
C       2.88849     -0.65449     -2.13838
C       1.15186      1.77204     -3.28096
C       2.47877      4.45976     -2.31852
C       1.37098      2.53788      3.12200
C       0.17086      2.89819      2.44827
C       0.45832      4.00746      1.59400
C       1.83287      4.34164      1.75259
C       2.40881      3.40684      2.66994
C       1.50683      1.55207      4.24186
C      -1.20893      2.37409      2.71121
C      -0.56548      4.75898      0.79508
C       2.48353      5.60140      1.26531
C       3.79674      3.46394      3.24170
S       2.48300     -0.55440      1.64888
P       0.96082     -1.92404      1.32559
C       1.74235     -3.50498      0.82750
C       0.90722     -4.62041      0.62026
C       1.42546     -5.81106      0.12087
C       2.78129     -5.91182     -0.19809
C       3.61437     -4.81049     -0.00507
C       3.10295     -3.61755      0.50208
C       0.24605     -2.32413      2.96909
C       0.64254     -3.42693      3.73811
C       0.06687     -3.66148      4.98568
C      -0.90642     -2.79801      5.48839
C      -1.30404     -1.69430      4.73337
C      -0.73418     -1.46185      3.48317
C      -3.61567     -0.22556     -0.61728
C      -4.86958     -0.80184     -0.37409
C      -6.00120      0.00503     -0.26735
C      -5.89044      1.38796     -0.40374
C      -4.64387      1.96557     -0.64547
C      -3.50618      1.16794     -0.74819
C      -1.79440     -1.44557     -2.54663
C      -2.68359     -0.96850     -3.51770
C      -2.40254     -1.14833     -4.87136
C      -1.24203     -1.81195     -5.26604
C      -0.35536     -2.29518     -4.30225
C      -0.62457     -2.10978     -2.94923
H      -1.05110     -0.61409      2.88172
H      -4.96345     -1.87819     -0.26788
H       0.38854     -4.51880      5.57153
H       0.07096     -2.47862     -2.19994
H      -2.52888      1.61696     -0.91690
H       1.40659     -4.10048      3.36300
H      -2.60416     -2.24457      1.91344
H      -0.15211     -4.55649      0.85711
H      -3.59068     -0.45364     -3.21731
H       3.18312     -6.84078     -0.59346
H       3.75573     -2.76569      0.66983
H       4.69349      4.73366     -0.51791
H       5.92740      3.69534     -1.22144
H       5.42606      3.44801      0.44749
H      -1.71395      2.04972      1.79580
H      -1.83455      3.15072      3.17128
H      -1.18579      1.52887      3.40191
H       4.67318     -4.88116     -0.24143
H       0.76615     -6.66301     -0.02441
H      -4.55374      3.04360     -0.74723
H       0.55058     -2.81334     -4.60379
H      -1.02692     -1.95160     -6.32179
H       0.76910      0.75023      4.17808
H       1.37595      2.05644      5.20926
H       2.48771      1.07032      4.24668
H      -2.06106     -1.01474      5.11668
H      -6.77371      2.01503     -0.31708
H      -1.34921     -2.98185      6.46366
H      -6.96998     -0.44911     -0.07740
H       1.39276      4.59171     -2.36814
H       2.86708      4.64295     -3.32948
H       2.87866      5.24824     -1.67626
H       1.52618      1.81154     -4.31297
H       0.43515      2.58817     -3.15734
H       0.59639      0.83887     -3.16518
H      -0.10086      5.42660      0.06356
H      -1.19804      5.37920      1.44467
H      -1.22450      4.07550      0.24989
H      -3.63419     -6.35613      1.24436
H      -2.63315     -3.83642     -2.08540
H       4.18547      2.46681      3.47126
H       3.81665      4.03767      4.17841
H       4.50335      3.94533      2.55940
H      -3.27672     -4.44276      2.79630
H      -3.09438     -0.76856     -5.61813
H       3.10034     -1.30874     -1.28943
H       3.58318     -0.92266     -2.94667
H       1.87829     -0.87853     -2.48741
H       5.80055      1.13421      0.33102
H       5.93665      0.22628     -1.17506
H       4.87057     -0.35128      0.11579
H       3.56944      5.50683      1.19392
H       2.28132      6.42362      1.96506
H       2.10687      5.91683      0.28870
H      -3.31213     -6.03834     -1.19859
112
thioyldiide complex formation - S - C activation product 
C       2.11235      3.75667     -1.68667
C       3.35778      3.16677     -1.29799
C       3.30417      1.77437     -1.60228
C       2.01606      1.49953     -2.16012
C       1.28569      2.72714     -2.21573
Ce      1.51351      2.09037      0.43447
O      -0.83789      1.30852      0.10615
C      -1.73297      0.80454     -0.52653
C      -2.70890      0.37928     -1.19257
P      -3.71440     -0.75906     -1.87706
C      -4.58160     -1.76608     -0.62691
C      -4.90953     -3.10544     -0.86817
C      -5.59633     -3.83732      0.09950
C      -5.95363     -3.23839      1.30607
C      -5.62052     -1.90555      1.55130
C      -4.93407     -1.16900      0.59012
C       4.58724      3.91277     -0.86937
C       4.44056      0.79896     -1.52335
C       1.58199      0.18665     -2.74108
C      -0.04954      2.93179     -2.86893
C       1.80707      5.22427     -1.75651
C       1.91000      2.16312      3.17037
C       0.52345      2.39614      2.93953
C       0.38171      3.67293      2.30333
C       1.68994      4.21713      2.13422
C       2.63520      3.27358      2.65353
C       2.49619      1.02247      3.94386
C      -0.60313      1.52238      3.40518
C      -0.91814      4.37602      2.03760
C       2.00007      5.63240      1.74565
C       4.10693      3.50800      2.83124
S       2.08818     -0.59754      0.90679
P       0.44465     -1.91852      0.75073
C       1.19425     -3.45917      0.03164
C       0.45603     -4.65292      0.10157
C       0.91140     -5.81345     -0.51823
C       2.11155     -5.80418     -1.23217
C       2.85163     -4.62612     -1.30937
C       2.39839     -3.46444     -0.68140
C       0.18051     -2.52628      2.48388
C       1.22439     -2.99495      3.29529
C       0.96731     -3.45207      4.58430
C      -0.33727     -3.44685      5.08489
C      -1.38092     -2.97926      4.29075
C      -1.12163     -2.51969      2.99738
C      -5.00989      0.06707     -2.85985
C      -6.22915     -0.56268     -3.14041
C      -7.18829      0.09177     -3.91024
C      -6.93762      1.37481     -4.39621
C      -5.72881      2.00775     -4.10831
C      -4.76578      1.35854     -3.33929
C      -2.84914     -1.92213     -2.98064
C      -3.33874     -2.24812     -4.25110
C      -2.63932     -3.15230     -5.04935
C      -1.45827     -3.72829     -4.58388
C      -0.96703     -3.40089     -3.31938
C      -1.65682     -2.49592     -2.51691
H      -1.93639     -2.15213      2.37775
H      -6.43733     -1.55395     -2.74728
H       1.78452     -3.81518      5.20265
H      -1.26090     -2.22849     -1.53838
H      -3.82829      1.84740     -3.08834
H       2.23993     -2.99104      2.90840
H      -4.65360     -0.13715      0.78239
H      -0.47904     -4.67605      0.65717
H      -4.25247     -1.79292     -4.62104
H       2.46755     -6.70937     -1.71721
H       2.98735     -2.55192     -0.72075
H       4.34281      4.85249     -0.36671
H       5.21079      4.16723     -1.73700
H       5.21000      3.32637     -0.18736
H      -1.47710      1.61208      2.75409
H      -0.91990      1.79623      4.42084
H      -0.31534      0.46787      3.42347
H       3.79336     -4.60955     -1.85286
H       0.32959     -6.72892     -0.44225
H      -5.53713      3.01135     -4.47695
H      -0.04607     -3.84342     -2.95197
H      -0.91509     -4.43056     -5.21034
H       1.87092      0.12966      3.88435
H       2.60545      1.29378      5.00301
H       3.48273      0.73899      3.56687
H      -2.39749     -2.96894      4.67617
H      -7.68926      1.88503     -4.99211
H      -0.53538     -3.80399      6.09225
H      -8.13476     -0.39714     -4.12266
H       0.76246      5.44558     -1.51238
H       1.98503      5.60590     -2.77114
H       2.43477      5.80918     -1.08081
H       0.06810      3.14393     -3.94079
H      -0.59247      3.77400     -2.42897
H      -0.68942      2.04911     -2.78373
H      -0.80718      5.16629      1.28891
H      -1.31018      4.84722      2.95006
H      -1.68507      3.68596      1.67306
H      -6.48399     -3.81267      2.06049
H      -4.61495     -3.58046     -1.79959
H       4.67073      2.57079      2.80896
H       4.31410      3.98746      3.79797
H       4.51850      4.16019      2.05595
H      -5.88951     -1.44085      2.49549
H      -3.01618     -3.40022     -6.03768
H       1.98233     -0.65319     -2.16725
H       1.92763      0.08167     -3.77896
H       0.49288      0.08334     -2.75184
H       5.24196      1.16086     -0.87303
H       4.87850      0.62981     -2.51689
H       4.11226     -0.16829     -1.13081
H       3.00108      5.73469      1.31699
H       1.96376      6.28641      2.62767
H       1.28575      6.03266      1.02123
H      -5.84256     -4.87870     -0.08714
112
thioyldiide complex formation - Ph3CCO Decoordination 
C      -1.92732     -0.97378     -3.82037
C      -3.24513     -0.56464     -3.58401
C      -4.05013     -0.16308     -4.65679
C      -3.54379     -0.18941     -5.95573
C      -2.23539     -0.61018     -6.18778
C      -1.42712     -0.99910     -5.11933
P      -3.85165     -0.58401     -1.85640
C      -5.20287      0.64748     -1.77698
C      -6.52278      0.33502     -2.12391
C      -7.50946      1.31840     -2.06729
C      -7.18489      2.61181     -1.66110
C      -5.87299      2.92249     -1.30313
C      -4.88394      1.94392     -1.35645
C      -2.67065     -0.28854     -0.75460
C      -1.67604     -0.05767     -0.01049
O      -0.74500      0.15738      0.70328
Ce      4.10859      2.20103      0.85760
C       3.71039      4.79928      1.53121
C       2.42191      4.19392      1.66120
C       2.46445      3.31523      2.78277
C       3.78049      3.35688      3.33252
C       4.56051      4.26332      2.55217
C       4.23980      2.70455      4.60196
C       1.26833      2.62648      3.36957
C       1.18214      4.56686      0.90202
C       4.02091      6.00816      0.69932
C       5.94441      4.73775      2.89010
C       4.02003      2.82526     -1.81558
C       5.37202      3.07974     -1.41879
C       5.97865      1.83274     -1.09329
C       5.01281      0.80389     -1.31474
C       3.79952      1.41838     -1.75403
C       3.05752      3.81387     -2.40470
C       6.11281      4.37839     -1.54356
C       7.42677      1.60508     -0.77347
C       5.32381     -0.66239     -1.31080
C       2.57912      0.70681     -2.26250
C      -4.63306     -2.22099     -1.61467
C      -5.21790     -2.93285     -2.66920
C      -5.81765     -4.16788     -2.42745
C      -5.83043     -4.69831     -1.13821
C      -5.23741     -3.99681     -0.08850
C      -4.63714     -2.76266     -0.32416
S       5.30905      0.07248      2.32527
P       3.32063     -0.37672      2.00332
C       2.51907     -0.79321      3.61211
C       3.26280     -0.96521      4.78349
C       2.62465     -1.30712      5.97582
C       1.24204     -1.48013      6.00694
C       0.49603     -1.30542      4.84098
C       1.12699     -0.95983      3.64782
C       3.17146     -1.99649      1.13530
C       2.02211     -2.24976      0.37515
C       1.86485     -3.47942     -0.26532
C       2.85327     -4.45667     -0.15936
C       4.00094     -4.20448      0.59297
C       4.16034     -2.98036      1.23852
H       0.53310     -0.80854      2.74986
H      -6.78647     -0.67633     -2.42019
H       3.21163     -1.44051      6.88092
H      -1.29752     -1.25179     -2.97977
H      -3.86407      2.16865     -1.05609
H       4.34052     -0.82644      4.75294
H      -4.15163     -2.21727      0.48069
H       1.25012     -1.48866      0.28751
H      -5.06345      0.18638     -4.47998
H       2.73170     -5.41180     -0.66356
H       5.05780     -2.77407      1.81580
H       5.43799      5.23253     -1.62646
H       6.74044      4.37376     -2.44464
H       6.77890      4.56003     -0.69334
H       0.63222      2.17425      2.60313
H       0.65113      3.34569      3.92532
H       1.55125      1.83499      4.06541
H       4.77481     -4.96317      0.67648
H       0.96921     -3.67088     -0.85073
H      -5.62052      3.92643     -0.97398
H      -0.40291     -1.31460     -5.29634
H      -1.84162     -0.62535     -7.20026
H       3.60215      1.86314      4.88118
H       4.22305      3.42375      5.43196
H       5.25828      2.31616      4.51353
H      -0.58345     -1.43023      4.86023
H      -7.95639      3.37531     -1.61359
H       0.74616     -1.74536      6.93696
H      -8.53347      1.07013     -2.33189
H       2.02326      3.59985     -2.11701
H       3.09700      3.79118     -3.50234
H       3.28062      4.83928     -2.09924
H       2.63603      0.56904     -3.35187
H       1.65971      1.26134     -2.05274
H       2.47098     -0.28470     -1.81538
H       1.41174      4.94013     -0.10003
H       0.62360      5.35882      1.42093
H       0.50841      3.71227      0.79082
H      -6.29359     -5.66358     -0.95338
H      -5.19007     -2.53552     -3.68007
H       6.51377      3.96613      3.41554
H       5.91355      5.62232      3.54242
H       6.51476      5.01414      1.99811
H      -5.23528     -4.41455      0.91423
H      -4.17002      0.12834     -6.78467
H       5.88244     -0.95711     -0.41767
H       5.93286     -0.92228     -2.18736
H       4.42034     -1.27447     -1.34740
H       7.89434      2.49554     -0.34349
H       7.99311      1.34544     -1.67944
H       7.55775      0.78541     -0.06121
H       5.08720      6.09825      0.47894
H       3.72773      6.91941      1.23861
H       3.47831      6.01462     -0.25010
H      -6.26556     -4.71971     -3.24909
2
CO
C      -0.91252      1.96589     -1.43249
O      -1.89312      1.89194     -2.00323







