8
C2H6 --> Ethane @ B3LYP/GD3BJ/def2tzvp
C   -0.318423748   -0.5736543511   0.0000000302
H   0.0786235468   -1.5909329074   -0.0007262738
H   0.0786423574   -0.0656514455   0.8813480311
H   0.078642449   -0.0643934204   -0.8806216154
C   -1.8448056298   -0.5736354889   -0.0000000357
H   -2.2418718323   -1.0833464188   0.8803612206
H   -2.2418529246   0.4436425633   0.0012461737
H   -2.2418717296   -1.0811878911   -0.8816075528
10
C3H6O --> Acetone @ B3LYP/GD3BJ/def2tzvp
C      0.2717598468      1.2002512921      -0.0165275038
C      -1.227072774      1.1115707236      0.1688232038
H      -1.6969852613      0.7265777476      -0.7398155156
H      -1.4666844546      0.4089213036      0.9710267915
H      -1.632783416      2.0922220921      0.4055023693
C      0.9855606501      -0.090761817      -0.3519256397
H      0.8154740029      -0.8306322104      0.4344103222
H      0.5846081227      -0.5138691479      -1.2765214852
H      2.052068232      0.0899624155      -0.4623596059
O      0.8668796406      2.2461894925      0.0971857343
17
C8H8O --> Acetophenone @ B3LYP/GD3BJ/def2tzvp
C      0.1831556579      0.7272227291      0.4554731035
C      1.0248520529      0.2627892277      -0.7128643105
H      0.9489875177      0.9619103161      -1.5484359556
H      2.0606996728      0.1919632385      -0.3918784024
H      0.6869160494      -0.7116709654      -1.0719421165
O      0.6937603854      0.9539340397      1.5333022925
C      -1.288873003      0.9005233218      0.2545165081
C      -2.0634964564      1.3296527146      1.3358461437
C      -1.9116542097      0.6494798244      -0.9698938533
C      -3.4302749742      1.5036649063      1.195275098
H      -1.5675878821      1.5200875215      2.2775820265
C      -3.2822698673      0.8239296402      -1.1110247011
H      -1.3313165451      0.3168359602      -1.8191356044
C      -4.0427862407      1.2509287354      -0.0294395579
H      -4.0223674764      1.8362856044      2.0379881078
H      -3.7560132654      0.626865111      -2.0638408738
H      -5.1110481061      1.3869221346      -0.1393551943
24
C13H10O --> Benzophenone  @ B3LYP/GD3BJ/def2tzvp
C      0.2161449987      1.083677179      -0.013996774
O      0.8285301933      2.1248624943      0.1396147191
C      -1.270272262      1.1011937518      -0.1676523668
C      -1.8644041046      2.2341023236      -0.7285881895
C      -2.081000561      0.0615227597      0.2917257556
C      -3.2421129642      2.31404953      -0.8528149003
H      -1.2267535652      3.0423775986      -1.059549846
C      -3.4629745171      0.1528525115      0.1875736261
H      -1.6328166134      -0.8079146598      0.7521289075
C      -4.0444439994      1.2734211546      -0.393009185
H      -3.69423329      3.1887239435      -1.3021095937
H      -4.0853129244      -0.6500483374      0.5608032012
H      -5.1211531141      1.3392994837      -0.4829042908
C      0.9462263262      -0.2197889032      -0.0502238311
C      2.1429915284      -0.3281376145      0.6619105991
C      0.510974904      -1.2985107729      -0.8223244971
C      2.8767799203      -1.5028970144      0.6244730387
H      2.4810558021      0.5224804502      1.2377615624
C      1.2592090652      -2.4673417982      -0.877283062
H      -0.3998304414      -1.2155874858      -1.3987957136
C      2.436610042      -2.5747474389      -0.147181496
H      3.7954421629      -1.584387245      1.1908236243
H      0.9235670777      -3.2931812591      -1.4909513354
H      3.0139172459      -3.4897232114      -0.1826685028
37
C11H24Si2 --> R_Me3SiCMeCCMeSiMe3 @ B3LYP/GD3BJ/def2tzvp
C   -2.495860825   0.8959662057   0.2261554427
C   -1.2014275787   1.018492544   0.328091975
C   -3.773854953   0.7155467124   0.0386969351
C   -4.7187272135   0.3511732913   1.1662742748
H   -5.5175280335   1.0910310612   1.2636261755
H   -5.1977917432   -0.6128847817   0.9754110505
H   -4.195885946   0.288259864   2.120901034
C   -0.5297271621   2.3450526967   0.6214179286
H   0.0758560398   2.2861015523   1.5295713699
H   0.1424726609   2.6285398637   -0.1929058134
H   -1.2612161487   3.1428367932   0.7521760541
Si   -0.1651398626   -0.5212809358   0.0423328588
Si   -4.4173783199   0.8719364243   -1.7185385274
C   0.8285374972   -0.9036400803   1.5918592469
H   0.1694390643   -1.1056910704   2.4388208912
H   1.4647768888   -1.7796371612   1.4433648277
H   1.476295412   -0.0674840864   1.8645627077
C   1.019406225   -0.188065631   -1.380078038
H   1.6859998659   0.6477187311   -1.1563723687
H   1.6428913058   -1.062463805   -1.5822046163
H   0.4746576203   0.0554703749   -2.2947358555
C   -1.2834170214   -1.9647645902   -0.3815364226
H   -2.0002917852   -2.1584177422   0.4182374977
H   -1.8507579789   -1.7699127362   -1.2932581915
H   -0.6958806419   -2.8725240384   -0.5375772654
C   -2.9940787045   1.2410883177   -2.8812071905
H   -2.4845183359   2.1650343386   -2.602422274
H   -2.2543230786   0.438826145   -2.866483817
H   -3.354408081   1.3486446839   -3.9069601187
C   -5.2356897795   -0.7512793442   -2.201210725
H   -5.6241571664   -0.7046535649   -3.221544012
H   -4.5251119951   -1.5789458321   -2.1491819241
H   -6.0723629167   -0.9880122087   -1.5402550459
C   -5.6937627384   2.2500616574   -1.7975205154
H   -6.107884404   2.3436397576   -2.8044803814
H   -6.5251766864   2.0608227257   -1.1148386667
H   -5.2498285799   3.2099598381   -1.5253134106
37
C11H24Si2 --> S_Me3SiCMeCCMeSiMe3 @ B3LYP/GD3BJ/def2tzvp
C   -2.198990827   0.7735011284   -0.0577014686
C   -0.9146139956   0.9324122717   -0.2192202538
C   -3.4971433087   0.6985783979   0.0430607588
C   -4.1986998072   0.4580424942   1.3647798375
H   -4.860877213   1.292570296   1.6105941301
H   -4.8197767308   -0.4404898085   1.3217341358
H   -3.4847121819   0.3386528554   2.1800112034
Si   -4.4991545345   0.95561827   -1.5242184993
C   -3.3465998107   1.3152309087   -2.9581450575
H   -2.7663508515   2.2222515021   -2.7800858407
H   -2.6410420324   0.4972964655   -3.1137718132
H   -3.9141715308   1.4538868217   -3.8812979318
C   -5.5138945895   -0.5868917347   -1.8786004844
H   -6.1309075574   -0.4538651054   -2.7706887156
H   -4.8668623168   -1.4512466114   -2.0423626096
H   -6.1819871131   -0.8223566155   -1.0471418637
C   -5.6633331705   2.4084215085   -1.256849984
H   -6.2665644946   2.5948830158   -2.1487607443
H   -6.3494140464   2.2222146129   -0.4276654189
H   -5.1064864512   3.3202214252   -1.0305703941
C   0.0158515908   -0.2225213269   -0.5312145846
H   0.516096968   -0.0698805045   -1.4913169241
H   0.7989074149   -0.3114419958   0.2263244491
H   -0.5232734975   -1.1691205599   -0.5751276259
Si   -0.2417364271   2.6818026047   -0.1037445004
C   1.010097907   2.7799938213   1.2955009152
H   1.8321181726   2.0770620261   1.1429115746
H   1.4409546056   3.7817640381   1.3664975499
H   0.5434659208   2.5452550953   2.2545272092
C   -1.6498975651   3.880526804   0.2028343593
H   -2.374778082   3.8545482965   -0.6126124546
H   -2.1815908223   3.6392941852   1.1248741433
H   -1.2727131084   4.9024639194   0.2862050895
C   0.6153079659   3.0998942745   -1.7248886541
H   1.4438916077   2.417158125   -1.9255047757
H   -0.0806480964   3.0352719289   -2.5640130039
H   1.0215942192   4.1140719499   -1.7017483928
38
C12H24Si2 --> AcetoneCouplingprod. @ b3lyp/gd3bj/def2tzvp
C      0.1616938686      0.4875090552      0.0708714517
C      1.360626573      0.2874035203      0.0639856172
Si      3.1494060978      -0.0725910375      0.0377065302
C      -1.2509508057      0.6096493356      0.0614000016
C      -1.8402976969      1.8188369833      0.2124867188
Si      -2.1599322326      -1.0438695997      -0.1804513023
C      -3.3261258846      2.0193571889      0.2099598068
H      -3.8880893633      1.1010202097      0.0717995245
H      -3.6484634972      2.4757784647      1.1511227612
H      -3.6129973766      2.7152133469      -0.5846775666
C      -1.0562400432      3.0843706731      0.3976048021
H      0.0162169031      2.9059590426      0.3978761036
H      -1.2933387768      3.7979049335      -0.3980745026
H      -1.332667503      3.5682531026      1.3398704843
C      3.7276230075      -0.4154214059      1.7895109208
H      4.7969703773      -0.6404638866      1.8088097884
H      3.5517505588      0.4470221486      2.4353818507
H      3.1951375445      -1.2674711244      2.2165942418
C      3.432393909      -1.582484828      -1.0396874217
H      3.0955687968      -1.4007733475      -2.0622109113
H      4.4926250212      -1.8452266963      -1.0743692486
H      2.8825416444      -2.4434610377      -0.6544985658
C      4.065967106      1.4061939667      -0.6638796803
H      5.1418335894      1.2171146697      -0.6976004272
H      3.7298820517      1.6290792826      -1.678409303
H      3.898810072      2.2953522284      -0.0526490359
C      -0.8831226437      -2.4076014778      -0.3314816095
H      -0.215488509      -2.2365714313      -1.1770747771
H      -0.2655779418      -2.4739787534      0.5654639126
H      -1.3799300149      -3.3701622115      -0.4764863989
C      -3.1771960091      -1.0064123737      -1.7619259334
H      -3.6451382549      -1.9792595569      -1.933145843
H      -3.967747734      -0.2555366002      -1.7416845652
H      -2.5353894079      -0.7897223465      -2.6186859605
C      -3.2510044767      -1.4175848439      1.3052960074
H      -4.0483582484      -0.6866216113      1.4432557465
H      -3.715345096      -2.4008417485      1.1942336016
H      -2.6527653545      -1.4327451836      2.2189667609
45
C17H26Si2 --> EAcetophenonecouplingprod. @ b3lyp/gd3bj/def2tzvp
C      0.2587561205      -0.5569890006      0.0104896082
C      1.4725206078      -0.5395490962      0.0599142949
Si      3.2824786827      -0.316711318      0.0910667191
C      -1.152504601      -0.6618737986      -0.0448970904
C      -1.9331928271      0.4468694995      0.0171781108
Si      -1.7855812748      -2.4524365525      -0.1718534915
C      3.8672303811      -0.3087989181      1.8731551154
H      4.9492065772      -0.1641459016      1.92682961
H      3.3891512671      0.4957071686      2.4352211666
H      3.6273140707      -1.2520190421      2.3678504173
C      4.0918914502      -1.7238675235      -0.8489071579
H      3.7529214756      -1.7467648826      -1.8865421083
H      5.179543804      -1.6176730374      -0.85109339
H      3.8474968834      -2.6867970359      -0.3959443138
C      3.6730757369      1.3274167041      -0.7253684373
H      4.7466266091      1.5309276091      -0.7073561913
H      3.3454746979      1.3324071313      -1.7670063835
H      3.1614860656      2.1427811931      -0.2103901076
C      -0.3060426112      -3.5986540417      -0.2516542154
H      0.3262379683      -3.3747753389      -1.1120275176
H      0.313775324      -3.5099374387      0.6415909803
H      -0.6419290373      -4.6353914621      -0.3341162189
C      -2.7948352655      -2.6764513443      -1.7429533763
H      -3.10232839      -3.7202938827      -1.8457595133
H      -3.6942911173      -2.0606140195      -1.7662099452
H      -2.193448131      -2.4191430217      -2.6176211209
C      -2.7993979261      -2.898181546      1.3478926329
H      -3.7068515284      -2.3016611559      1.4464307808
H      -3.094038085      -3.9500062974      1.308382524
H      -2.2057833443      -2.7522158781      2.2529918569
C      -1.3566469917      1.812956262      0.0846547595
C      -0.3901710213      2.229790125      -0.8349599755
C      -1.7760425078      2.7203088645      1.0620226597
C      0.1474486901      3.5068655982      -0.7728496624
H      -0.0617384874      1.5439392878      -1.6023644584
C      -1.2277743854      3.9939784569      1.1345703491
H      -2.5186884292      2.4210733158      1.7899680797
C      -0.2647348438      4.3931449394      0.2158260798
H      0.8926362945      3.8096156004      -1.4973292021
H      -1.5538494882      4.6750129762      1.9102851405
H      0.1591775124      5.387640827      0.2682251213
C      -3.4341437089      0.3928579605      0.0214909508
H      -3.8216597386      -0.6184385503      -0.0472056674
H      -3.835928384      0.8420499589      0.933122877
H      -3.8354430936      0.9749616063      -0.8123532894
45
C17H26Si2 --> ZAcetophenonecouplingprod. @ b3lyp/gd3bj/def2tzvp
C      -0.0817164277      3.1815629771      -0.6136208649
C      1.1266435199      3.299870784      -0.6698797933
Si      2.9386894978      3.5228005521      -0.7128499101
C      -1.4961085468      3.15795985      -0.5177034203
C      -2.192457195      2.0619654566      -0.9009542092
Si      -2.2061444113      4.7531024882      0.24838765
C      3.5317910427      3.3822136034      -2.4866858129
H      4.6147412723      3.5167357955      -2.5461902918
H      3.2896226342      2.4025259984      -2.903266465
H      3.0618037801      4.1394384368      -3.1172216582
C      3.3386935996      5.2229522382      -0.0280351575
H      2.977857315      5.3252846334      0.9972743888
H      4.417144446      5.3996298303      -0.0265477877
H      2.8697207663      6.0055704067      -0.62780163
C      3.7391483853      2.1946629181      0.3426109776
H      4.8266928277      2.30271215      0.3438131235
H      3.3919853483      2.255073046      1.3758619085
H      3.4991526112      1.1983504331      -0.0338613366
C      -0.8875068762      5.4385993759      1.3955994315
H      -0.6132647187      4.7110504997      2.1623083138
H      0.0194126134      5.7025584237      0.851441101
H      -1.2600963279      6.334530785      1.8983368401
C      -3.7524152691      4.4423182255      1.2662143719
H      -3.9849002291      5.3463538382      1.8356744721
H      -4.6216379194      4.1908630215      0.6612299983
H      -3.5938503711      3.6320008336      1.9802301187
C      -2.5399758163      6.0148802315      -1.1028799256
H      -3.3821604798      5.7240271288      -1.7317152413
H      -2.7702900159      6.9894718843      -0.665029608
H      -1.6633668778      6.1345578606      -1.7431301243
C      -3.6753406129      2.0452769092      -0.9097821015
C      -4.3830648632      2.8748770764      -1.7804204779
C      -4.3916732239      1.1907125012      -0.0691445834
C      -5.7723060085      2.875837687      -1.7891154883
H      -3.8342128653      3.5197963802      -2.4531060468
C      -5.7791977983      1.1991709624      -0.0675272797
H      -3.8562336216      0.5396594926      0.6103368854
C      -6.47471675      2.0442811286      -0.9260637182
H      -6.3052533402      3.5284104724      -2.4687588465
H      -6.3199865702      0.5482200792      0.6074019465
H      -7.5568889794      2.0494354871      -0.9250681133
C      -1.540259362      0.7969681905      -1.3791421772
H      -0.4567643564      0.8449185662      -1.2972457235
H      -1.9047470731      -0.0592857271      -0.8050324515
H      -1.8096580026      0.6046209274      -2.4220800232
52
C22H28Si2 --> Benzophenonecouplingprod. @ b3lyp/gd3bj/def2tzvp
C      -0.0582967107      3.3744852643      -0.6340341897
C      1.1414225979      3.5616388377      -0.6892159401
Si      2.9631794169      3.6292120499      -0.7676379418
C      -1.4665269157      3.2673785038      -0.5587516646
C      -2.1139427652      2.1470801331      -0.9825663967
Si      -2.2575593948      4.8003158966      0.2579930154
C      3.4824725581      4.1266414478      -2.4993790797
H      4.5715619517      4.1633021929      -2.5829286726
H      3.1095099807      3.4132244124      -3.236677275
H      3.0901834172      5.1120915452      -2.7579316463
C      3.5852761652      4.8807134425      0.4828992377
H      3.2681051502      4.6149745668      1.4931950213
H      4.6768250595      4.9322915948      0.473433993
H      3.1991768255      5.8780430485      0.2627376358
C      3.6145975234      1.9162303632      -0.3623911021
H      4.7053498181      1.8859661414      -0.4219645861
H      3.3230255635      1.6169072341      0.6464237774
H      3.2143270563      1.1781465478      -1.060222455
C      -1.0169240153      5.4228161501      1.5228336999
H      -0.7844926912      4.65182199      2.2605045435
H      -0.0807303929      5.7237143243      1.0528337567
H      -1.4289105506      6.2840251363      2.0547482055
C      -3.8460173455      4.3960714081      1.1727601666
H      -4.1120180222      5.2494452928      1.8025088075
H      -4.6854853232      4.1877917372      0.512399262
H      -3.7097008287      3.5321506449      1.8259964339
C      -2.5341839981      6.1476690978      -1.0209196441
H      -3.34641661      5.9019938006      -1.7057553272
H      -2.785203918      7.0910261909      -0.5294164679
H      -1.6289992004      6.3083621425      -1.610377448
C      -3.5920305837      2.1222969241      -1.0995449416
C      -4.2499347167      3.0272763173      -1.9328437867
C      -4.3495349315      1.1786545928      -0.4017399103
C      -5.6352888347      3.015832828      -2.0400453952
H      -3.6645545734      3.7340462304      -2.5045073306
C      -5.7330870725      1.1765299224      -0.4942868841
H      -3.8452016088      0.4576372205      0.2285035931
C      -6.3812388253      2.0978305052      -1.3120993298
H      -6.1305063588      3.7238686404      -2.6921052194
H      -6.3090371159      0.4548263849      0.0705518917
H      -7.4608190137      2.091793227      -1.3876405008
C      -1.4221782606      0.904901132      -1.3946634764
C      -0.3072606691      0.4204756514      -0.7019369913
C      -1.892813953      0.1709970588      -2.4899985084
C      0.3271285565      -0.7451097543      -1.1039635017
H      0.0558758209      0.958482403      0.1606723397
C      -1.2492027175      -0.9873453325      -2.9011203102
H      -2.7641781015      0.5207325658      -3.0270797252
C      -0.1354428464      -1.450037786      -2.2099499201
H      1.1841142319      -1.1059852672      -0.5496184472
H      -1.6201632687      -1.5314760962      -3.7602208451
H      0.3633770912      -2.3573689463      -2.52541934
53
C22H30Zr --> rac(EBTHI)ZrMe2  @ b3lyp/gd3bj/def2tzvp
C      -2.3654056768      1.4895563218      0.3392668786
C      -0.2160906166      4.183655735      0.3466406447
C      -3.3060831866      2.9835336097      3.3076690935
C      0.6840324137      2.7041995244      3.3362840816
C      -3.7402502375      3.5837301822      2.1029545682
C      1.1359046502      2.1004685194      2.1398919511
C      -3.053079755      4.8055853491      1.9497059135
C      0.4522376777      0.8773736376      1.980987414
C      -2.1786455205      4.9524947145      3.0581841566
C      -0.4375905203      0.7331049339      3.0774794574
C      -2.3448643453      3.8330569725      3.9124723454
C      -0.2848103348      1.8556261795      3.9302162853
C      -1.26557349      -0.498536025      3.3012358279
C      -1.3523402138      6.1838896925      3.2894045959
C      -1.2400078606      -1.4262862943      2.0796611499
C      -1.3596784813      7.1075138555      2.0644660974
C      0.1655226846      -1.5454673306      1.486312569
C      -2.7567134302      7.2265395016      1.4513735779
C      0.6696215516      -0.1968922137      0.9568494842
C      -3.2551186107      5.876874026      0.9193148767
Zr      -1.3005541197      2.8403286071      1.8376813839
C      -1.0354919967      2.1340732338      5.2012437459
C      -1.6126662124      3.5581806504      5.1950159702
H      -0.8027189279      4.2809974274      5.3077158084
H      -1.8470101909      1.4115633051      5.3042325404
H      -2.2721603603      3.7012039942      6.0562931102
H      -0.3885664652      1.9935139157      6.0724102218
H      1.0184139616      3.6526139164      3.7276133699
H      -3.6469990797      2.0367547829      3.6973331
H      1.8818517947      2.5003860263      1.4730377494
H      -4.4771605491      3.1823919574      1.4269643142
H      0.1554419571      0.0396804344      0.0217749743
H      -2.7284732364      5.6368101998      -0.0078867473
H      1.7329072762      -0.2592595091      0.7136719644
H      -4.3149071868      5.9396835271      0.6614271612
H      -0.8649283654      -1.0330021273      4.1705493266
H      -1.7644052411      6.7217957419      4.1512225274
H      -2.2978070466      -0.2437644648      3.5555072843
H      -0.3240715347      5.9287379734      3.5589151417
H      0.8525585147      -1.9102333726      2.2572396409
H      -3.4538532537      7.5946319793      2.2115741834
H      0.1721053766      -2.2836094319      0.6817358596
H      -2.7512529752      7.9620882195      0.6444186524
H      -1.6124721521      -2.4118867031      2.3666248444
H      -0.9898185128      8.0935732333      2.3532123442
H      -1.9170239399      -1.0411921258      1.3152785626
H      -0.6727197101      6.7188925455      1.3107950923
H      0.305114659      3.5086093489      -0.3432296929
H      -0.8966436145      4.7954410604      -0.2496376597
H      0.5415230016      4.8437199329      0.7780179488
H      -1.6773715446      0.8743772786      -0.2447905865
H      -3.1290482157      0.8321145943      0.7639811745
H      -2.8770569978      2.1613033474      -0.3609052398
53
C22H30Zr --> meso(EBTHI)ZrMe2  @ b3lyp/gd3bj/def2svpp
C       0.3197704558       -1.7257082883       0.3767593617
C       2.0169143134       -1.8796039769       3.327948382
C       1.6694038381       1.6260484033       0.6400410053
C       -1.2451852902       0.85041729       2.1255312133
C       2.4006093325       0.5469793768       0.0760254825
C       -0.4425814592       1.5253385339       3.0889567978
C       3.3788182258       0.1391478188       1.0183416942
C       -0.2157720149       0.6113950296       4.1591408711
C       3.2432938594       0.9612069687       2.1739748909
C       -0.8933931243       -0.608299762       3.8643623632
C       2.1840141899       1.8889523498       1.9450147977
C       -1.5205155929       -0.4613045259       2.5993762754
C       -1.0412424586       -1.7266584392       4.8608288036
C       4.2025900739       0.9133663107       3.3336144464
C       -0.1294942188       -1.5360062419       6.0859585027
C       5.1643517253       -0.2856005555       3.2399196022
C       -0.086679937       -0.0749957557       6.5533869628
C       5.6455926688       -0.5355178185       1.8041190513
C       0.4935036053       0.8458809208       5.4673199619
C       4.47489016       -0.8805166293       0.8681523493
Zr       0.9741141686       -0.3153639509       2.0397574072
H       -1.5859471132       1.275133635       1.1802869886
H       0.8556590903       2.1646562898       0.1542591787
H       2.2509150977       0.1193652687       -0.9145406373
H       1.5792683018       0.6516834371       5.3725724461
H       4.1064398028       -1.8970693046       1.101897069
H       0.3960160417       1.9047426914       5.7665740009
H       4.8155796251       -0.9119543045       -0.1816117408
H       -2.0974107307       -1.7459823172       5.1943531438
H       4.7879368017       1.854051458       3.3351554643
H       -0.8541985411       -2.7091736241       4.3921642117
H       3.6677086986       0.8923179048       4.3005297011
H       -1.1108437827       0.2620894037       6.8044591259
H       6.1588506796       0.3697715936       1.4260788056
H       0.5136044768       0.0107329298       7.4762612562
H       6.3886044829       -1.3521707181       1.7920872036
H       -0.4792132847       -2.1864941873       6.9066139362
H       6.0282207285       -0.1115706012       3.905102925
H       0.8949808443       -1.8620411192       5.8391996604
H       4.65906059       -1.1936587387       3.608964763
H       1.2787113053       -2.6587066014       3.6002228551
H       2.7992169747       -2.3737520697       2.7209827133
H       2.4924525827       -1.5260130621       4.2610131488
H       -0.2992920221       -2.5393329898       0.8050053012
H       -0.277227473       -1.2356548676       -0.4180386141
H       1.2024764741       -2.1906601988       -0.1051683406
H       -2.1299560256       -1.2100484311       2.0946755313
C       1.6630620988       2.9215354233       2.9124387798
C       0.1206987569       2.9193081382       2.9669417064
H       2.0669131676       2.7080762207       3.9159582215
H       2.0260104516       3.9321537067       2.6436698257
H       -0.2836981111       3.3831323345       2.0512723953
H       -0.2203857201       3.5505925318       3.808648902
56
C22H32SiZr --> rac(Me2SiBTHI)ZrMe2  @ b3lyp/gd3bj/def2tzvp
C      -0.2640649341      0.0156633756      0.0095489658
C      1.7733154679      0.0268775726      2.7767986646
C      1.458132596      2.843292332      -0.6188824066
C      0.0806215935      2.8814744035      3.3607005438
C      2.2479484146      1.6839038729      -0.7529426803
C      -0.721399821      1.7327093972      3.5125765709
C      3.1929752643      1.6770183838      0.2948094079
C      -1.666401121      1.7195344332      2.4648621522
C      2.9599748268      2.8224421      1.0960577698
C      -1.4212679996      2.8498473054      1.6459671417
C      1.8922462117      3.5807226674      0.5226966314
C      -0.3456195657      3.6056264782      2.2077168443
C      -2.2917861881      3.1926642679      0.4688032148
C      3.8343073998      3.174287294      2.2677164677
C      -3.2643734568      2.0574035913      0.1269481031
C      4.7949725585      2.0342946359      2.6270942776
C      -3.8935703683      1.4523941395      1.3825523841
C      5.4174386739      1.4032226182      1.3809991592
C      -2.8330589895      0.7968274622      2.2746047586
C      4.3498492695      0.7450923474      0.4993372337
Zr      0.7623762357      1.5125570227      1.3814220485
H      0.9027152968      3.1541758716      4.0048653904
H      0.6388366406      3.1146321011      -1.2671733272
H      -0.6436505993      1.0042852059      4.3037786248
H      2.1623479867      0.9441449942      -1.5327350459
H      -2.515238025      -0.1472287907      1.8245781466
H      4.0221633421      -0.1884264855      0.964034097
H      -3.2594358787      0.5430569904      3.2480438417
H      4.7732936561      0.4716939842      -0.4700586263
H      -2.8587087389      4.098443765      0.7106638206
H      4.4106725147      4.0701930745      2.0118063909
H      -1.6942013723      3.4417303323      -0.4098220403
H      3.2395617187      3.4432219231      3.1424020942
H      -4.4040359436      2.2406193446      1.9458959007
H      5.9360543168      2.1771560841      0.805417017
H      -4.6523331222      0.7167316066      1.1083724298
H      6.1684636307      0.6639461113      1.6665284109
H      -4.0409531067      2.4361078959      -0.540878325
H      5.5756732446      2.4151411234      3.2888704436
H      -2.7330921457      1.2732708532      -0.4163813451
H      4.2556056797      1.2643541332      3.1826142009
H      2.177138254      0.4524857724      3.6992291255
H      0.9861749385      -0.6786782099      3.0710363612
H      2.565619982      -0.5504513112      2.295482446
H      -0.6636488842      0.4309375447      -0.9194159896
H      0.5156548625      -0.7025374736      -0.2736392766
H      -1.0622132036      -0.5458087373      0.4998865341
Si      0.7798878058      4.8307829681      1.3556468585
C      1.6566206055      5.915652871      2.6032796323
H      2.4855070072      6.4508563372      2.1350634188
H      0.9602459      6.6562573955      3.0032176795
H      2.0574592481      5.3495437242      3.4434525323
C      -0.0853778594      5.905508188      0.0913396988
H      -0.9084820978      6.4566653192      0.5511740092
H      0.6187938926      6.6323979609      -0.3199471186
H      -0.4922929543      5.3307781513      -0.7400128335
29
C12H16Zr  --> Cp2ZrMe2 @ b3lyp/gd3bj/def2svpp
C       -2.239924662       0.2916343685       -1.149482372
C       2.2399919336       0.2909830169       1.1495688434
C       -1.671774708       1.5158587597       -0.7120387333
C       1.6718104654       1.5154523706       0.7128522466
C       -1.6718328527       1.5153897767       0.7129450647
C       1.6717978815       1.5157959953       -0.7121316903
C       -2.2400341761       0.2908841226       1.149535828
C       2.2399648885       0.291533991       -1.1494494983
C       -2.5796921335       -0.4673556296       -0.0002364
C       2.5796930145       -0.4673555777       -0.0001264032
H       -2.3767625259       -0.0190821704       -2.1843925412
H       2.376881995       -0.0203220167       2.1842945577
H       -1.3224681887       2.3252090759       -1.3528481529
H       1.3225228355       2.3244324394       1.3541399465
H       -1.3225673665       2.3243135175       1.3543160299
H       1.3225138132       2.3250901182       -1.353024441
H       -2.376963178       -0.0205085175       2.1842297225
H       2.3768406002       -0.01927069       -2.1843279384
H       -3.0081382728       -1.4697125978       -0.0005841183
H       3.008139682       -1.469712329       -0.0003722383
C       0.0000007078       -1.7545076956       1.7278619613
H       -0.0000156977       -1.2882179443       2.732985864
H       -0.8960517837       -2.4026009384       1.6640732957
H       0.8960670841       -2.4025832833       1.6640941205
C       -0.0000012965       -1.7538431517       -1.7285304285
H       0.000014164       -1.2871510323       -2.7334683481
H       0.8960512611       -2.4019619452       -1.6650055586
H       -0.8960674184       -2.4019445995       -1.6650248479
Zr       -0.000000072       -0.2682384332       -0.0000507704
45
C22H22Zr --> rac(EBI)ZrMe2  @ b3lyp/gd3bj/def2tzvp
C      -1.513378454      1.5870908659      0.3891783266
C      -3.4928305271      1.0432712057      -2.3960631311
C      -3.613438464      4.148365181      0.7101682668
C      -2.0909886237      4.3262676927      -3.0437291555
C      -4.310495005      2.9254963257      0.7885462469
C      -1.48276481      3.119864237      -3.4364198424
C      -5.171525752      2.8488061849      -0.3414343045
C      -0.3939356008      2.8809291491      -2.553672842
C      -4.9401078449      4.0263477177      -1.1415630702
C      -0.3724623434      3.9523987607      -1.5877100311
C      -3.9576243116      4.8268434381      -0.4824739185
C      -1.4577830209      4.834027833      -1.8803115511
C      0.6241763081      3.9665859832      -0.5835918131
C      -5.658086464      4.1976056504      -2.3516309171
C      1.5576905839      2.9651326288      -0.5601859636
C      -6.5807383484      3.2548199932      -2.7164192771
C      1.5337603772      1.9104006595      -1.5091194128
C      -6.825486208      2.1096238072      -1.9130810748
C      0.5758103072      1.8549588228      -2.4864307962
C      -6.1379331629      1.9004688633      -0.7496647921
Zr      -2.6581314187      2.7571940387      -1.1710086293
C      -1.8617906858      6.0615499946      -1.1149201601
C      -3.3907534714      6.1336505755      -0.9620826727
H      -3.8398487183      6.3830075716      -1.9247488929
H      -1.4029265607      6.0296634629      -0.1241657732
H      -3.6600005986      6.946503273      -0.2822085101
H      -1.4874102      6.9712365039      -1.5952219223
H      -2.9468987832      4.7682090442      -3.5292893227
H      -2.8836586868      4.4904016161      1.4288066143
H      -1.7693391663      2.5086603403      -4.2748774141
H      -4.238618847      2.2054449515      1.586299512
H      -4.2251505178      1.3461147449      -3.1480274874
H      -2.6814863965      0.5088557623      -2.8989323109
H      -3.9876188704      0.3439173896      -1.7155681101
H      -0.5646645957      1.2067400363      0.0073622188
H      -1.3126286764      2.1415057021      1.3088961649
H      -2.1470750347      0.7310869648      0.6527289824
H      0.5621788247      1.0475517952      -3.2072108704
H      2.2886364792      1.1371435364      -1.4516296542
H      2.3306936551      2.9702945189      0.19709992
H      0.6560569566      4.7670152215      0.144306989
H      -6.3231958075      1.0218937201      -0.1452537163
H      -7.5687623918      1.392425458      -2.2354089147
H      -7.1442858622      3.3826051818      -3.631560371
H      -5.5001438917      5.0770326261      -2.9626949261
49
C20H28Zr --> rac(THI)2ZrMe2 @ b3lyp/gd3bj/def2svpp
C       0.252300236       -0.4752471119       0.1134812558
C       1.5489636081       -0.4733801586       -2.9840909332
C       2.0809954382       -3.7461403562       -0.049842991
C       -0.278279878       -3.7455671032       -2.823664354
C       2.4778134912       -2.5123578419       0.5272421543
C       -0.6751309489       -2.511532694       -3.4001771591
C       3.3161516343       -1.838711979       -0.4023312369
C       -1.5138608347       -1.8385433513       -2.4704754227
C       3.4417507071       -2.6575834331       -1.5585124003
C       -1.6396743707       -2.6580808508       -1.314795423
C       2.6656805138       -3.8307506495       -1.3463909563
C       -0.8633077629       -3.83098597       -1.527320569
C       -2.6015939434       -2.3625007638       -0.1945717463
C       4.4031841236       -2.3611397225       -2.6789225665
C       -3.2072313808       -0.9505169613       -0.3026273908
C       5.0085539686       -0.9490899538       -2.5702443805
C       -3.5269494594       -0.5598186227       -1.7525961934
C       5.3287727221       -0.5592190544       -1.120161944
C       -2.2614267866       -0.5426730064       -2.6269755568
C       4.0635969444       -0.5428444988       -0.2452584989
Zr       0.9010129365       -2.0198214475       -1.4360747993
H       0.3496350506       -4.5007134924       -3.2957262397
H       1.4533058352       -4.5016348652       0.4219683356
H       -0.3969682441       -2.1433823385       -4.3870355981
H       2.1999097225       -2.1448295693       1.5144035897
H       -1.62610541       0.3154426357       -2.3361710462
H       3.4280400286       0.3153929018       -0.5351904962
H       -2.5237123809       -0.3846179192       -3.687578719
H       4.3263056744       -0.3855019007       0.8153463163
H       -3.4152490125       -3.112750377       -0.2445019343
H       5.2170162327       -3.1112490729       -2.6297660186
H       -2.1237812132       -2.4983269387       0.7919312388
H       3.9250077042       -2.4964722265       -3.665319695
H       -4.2512976838       -1.2812141236       -2.1776939529
H       6.0534221595       -1.2807457687       -0.695798458
H       -4.0125722098       0.4315854759       -1.7765831464
H       5.8142259995       0.4322567826       -1.0957582007
H       -4.1222262664       -0.8991702969       0.3131885294
H       5.9232881898       -0.8971614793       -3.1863978282
H       -2.5031131997       -0.2141297082       0.1187213141
H       4.3040964538       -0.2126051094       -2.9908439538
H       0.6626009534       0.088227379       -3.3364494795
H       2.233104709       0.2547657832       -2.5098380993
H       2.0581125945       -0.8848996913       -3.8771650455
H       -0.4321067826       0.2530443825       -0.3601681679
H       -0.2568030615       -0.8879215277       1.0060491342
H       1.1383483704       0.0864205996       0.4665463899
H       2.5866382531       -4.6745881422       -2.0318791593
H       -0.784306345       -4.675186312       -0.8422700674
49
C20H28Zr --> meso(THI)2ZrMe2 @ b3lyp/gd3bj/def2svpp
C       -1.747182304       -0.8368311246       -0.3521864158
C       -0.2669635773       -1.8240028142       2.5079233731
C       -0.2184650863       2.2187074519       0.655338036
C       -3.6097156094       0.6275378736       1.719953151
C       0.4609235193       1.2031001405       -0.066316279
C       -2.9600242083       1.6308507209       2.4858790842
C       1.3529511129       0.5477403523       0.8242931845
C       -2.4363410607       1.0215377109       3.6634812813
C       1.217037422       1.1518129337       2.1068209622
C       -2.7732350466       -0.3624522923       3.6243375498
C       0.2473941502       2.1856568992       1.9996006745
C       -3.4800352565       -0.6029812972       2.4152747527
C       -2.5402318846       -1.2920927       4.7830530475
C       2.0930230914       0.8020856407       3.2807356153
C       -1.5883731617       -0.6733238019       5.8183062074
C       2.9478260112       -0.4485913414       3.00698037
C       -1.944867969       0.7911175253       6.1057695481
C       3.5064167452       -0.4641584896       1.5770273611
C       -1.7569199741       1.6588572858       4.8513614625
C       2.3840046322       -0.5065213544       0.5254195356
Zr       -1.1278189161       0.0953593391       1.6341919177
H       -4.1019603302       0.7702203614       0.7583309192
H       -0.9602014272       2.9069644307       0.2489037129
H       -2.8949170319       2.689719931       2.2347865398
H       0.3373960815       0.9762688021       -1.124195895
H       -0.6726518669       1.7828209801       4.6728023566
H       1.92945084       -1.5143334268       0.5117263701
H       -2.1578575153       2.6749109089       5.0147204217
H       2.7985025612       -0.3448096914       -0.4851889293
H       -3.517023955       -1.4906579906       5.2665304263
H       2.758548958       1.6641022238       3.4836803077
H       -2.1612558819       -2.2703535665       4.4435529715
H       1.494184865       0.6603488179       4.1993564227
H       -2.9973740038       0.8508888151       6.4431165524
H       4.1209613094       0.4426528412       1.4159329122
H       -1.3220657985       1.1851227565       6.9279999833
H       4.1769947801       -1.3309749554       1.4429552178
H       -1.6156021967       -1.2666926423       6.7487120968
H       3.7749111014       -0.4920216719       3.7370838517
H       -0.5490783927       -0.7218838799       5.4413363641
H       2.3390981645       -1.3546055978       3.163925034
H       -1.0839928286       -2.5722544047       2.4719765317
H       0.5557029215       -2.2076717493       1.877768414
H       0.0992715645       -1.7824306437       3.5500532324
H       -2.5128324563       -1.6192133276       -0.1876441277
H       -2.1575455967       -0.1136422737       -1.0843496217
H       -0.8644421085       -1.3165869777       -0.8202997809
H       -0.0566926511       2.8614450358       2.798153498
H       -3.8629757255       -1.5683995436       2.0835908382
33
C14H18Zr --> E(Cp)2ZrMe2  @ b3lyp/gd3bj/def2svpp
C       -0.923525878       -0.545197416       -0.1604210077
C       3.0859427989       -1.0710652422       2.3678746029
C       -0.6258550551       0.4466282603       0.8167300867
C       2.4229651415       0.156335617       2.0931167193
C       -1.1468401869       -0.0205087386       2.0547992056
C       2.2599864763       0.2781384232       0.6817537279
C       -1.7852042222       -1.272846222       1.8380524675
C       2.8045201908       -0.8975265375       0.0977540831
C       -1.6485656134       -1.5959546066       0.4663789725
C       3.3165717306       -1.7253796241       1.1340768156
H       -0.6480422423       -0.505133229       -1.2151646154
H       3.3572720259       -1.4424866382       3.3549050502
H       2.1051350697       0.8868883076       2.8379856872
H       -1.0654131435       0.5007537363       3.0096732198
H       -2.2835951102       -1.8756079988       2.5959416277
H       2.8135463705       -1.1265962871       -0.9685476949
H       -2.0234936626       -2.4924712045       -0.0252869747
H       3.7902818317       -2.69733439       1.0005108504
C       0.6016818559       -2.5596616332       3.5067975555
H       0.5805055493       -1.8238051709       4.3352460577
H       -0.314545601       -3.1770589972       3.5881972802
H       1.4709241927       -3.225937649       3.6770630291
C       0.7976279927       -3.4977514215       0.1407174653
H       0.7473465833       -3.2969787572       -0.9478600653
H       1.7162446922       -4.0865499628       0.3283538599
H       -0.0705320874       -4.1381657683       0.3974294966
Zr       0.7433177093       -1.624444628       1.4354324847
C       0.1798725579       1.7031816853       0.5984292639
C       1.5517299858       1.3987703443       -0.0380514757
H       0.3249432525       2.2037755347       1.5710490786
H       -0.3762109141       2.416431183       -0.0374760838
H       2.17228279       2.3142861754       -0.0424450163
H       1.4155922691       1.1116131354       -1.095041374
36
C14H20SiZr --> Me2Si(Cp)2ZrMe2  @ b3lyp/gd3bj/def2svpp
C       0.0588162146       -0.4050117343       -0.0996339103
C       4.242338364       -0.9111709901       2.4228059504
C       0.5564514781       0.68858665       0.6736975662
C       3.5740413757       0.3323467017       2.2766595315
C       0.1290974285       0.445166755       2.0195804814
C       3.3675276545       0.5965355149       0.883538668
C       -0.6329610823       -0.7515096371       2.0590591436
C       3.9021122676       -0.5308321737       0.1871495461
C       -0.6723244946       -1.2804739847       0.7457356678
C       4.4414237914       -1.447892676       1.1272284793
H       0.2326531161       -0.5594647698       -1.1655386027
H       4.5451604827       -1.370106228       3.3633881955
H       3.2636588698       0.9804317015       3.0982212573
H       0.3555179924       1.0758722605       2.8811213795
H       -1.1010795544       -1.185227058       2.9421088421
H       3.8786085513       -0.678731985       -0.893495652
H       -1.1700861959       -2.2000154039       0.4381755316
H       4.9183311958       -2.3993566758       0.8922827028
C       1.6610260719       -2.4021596852       3.4773668772
H       1.6183877436       -1.7193584599       4.3493016152
H       0.7417535776       -3.0208193419       3.4944442615
H       2.5252099934       -3.0794450156       3.6275596066
C       1.8938253288       -3.1032759338       0.0498452201
H       1.9844728967       -2.8272169275       -1.0190632556
H       2.7519866091       -3.7595650812       0.2957501854
H       0.9669391956       -3.700208313       0.1597981818
Zr       1.8450456307       -1.333480596       1.4791062877
Si       2.039587289       1.7610356204       0.2299089173
C       2.185916278       1.9891206823       -1.6303540454
H       1.3368786389       2.5771542602       -2.0232623094
H       3.1202513557       2.5187925565       -1.8901535582
H       2.1931451214       1.0163599688       -2.1536857467
C       2.0226965297       3.3891066394       1.1696644091
H       2.9532139875       3.9573971009       0.9896937991
H       1.1680534733       4.0157379583       0.8564110342
H       1.9359704538       3.2222280601       2.2582253123
82
C31H48Si2Zr  -->  rac(EBTHI)ZrMe_Me3SiCCCMeSiMe3 @ b3lyp/gd3bj/def2svpp
C       -0.9162338141       1.0656320778       0.0506834659
C       -2.0277245424       0.7841622612       -0.6208808511
C       1.4870571896       0.301134348       1.7808119013
C       -4.5475655855       -0.6120683899       -3.8423598694
C       -0.6119704792       -1.843377488       1.116541338
C       -2.3152471998       -2.2007292082       -2.4122793715
C       -1.2921731855       0.4734059808       3.0713392252
C       -1.6207354873       0.3415067108       -3.9585548989
Si       -0.3589682616       -0.0081062264       1.4963101199
Si       -2.9350238741       -0.4677237019       -2.8584571668
H       -4.3976461167       -1.2875703685       -4.7050501077
H       1.6885855938       1.35968989       2.0260571823
H       -5.3702439889       -1.0253102318       -3.2345005784
H       1.8568717036       -0.313817636       2.6222877175
H       -4.8784973705       0.3629858128       -4.239796638
H       2.083450935       0.0417544388       0.8868872071
H       -1.4385550695       -0.2513328041       -4.874286014
H       -0.9395377061       -0.1099706624       3.9424774555
H       -1.9081722676       1.3626138743       -4.2677754602
H       -1.1472249216       1.5455351597       3.2966645037
H       -0.667615029       0.4193965168       -3.4042472325
H       -2.3748551608       0.2985731881       2.9573909431
H       -2.1445523048       -2.8057257917       -3.322261363
H       -0.3628030232       -2.4649265853       1.9966992736
H       -1.3592343569       -2.1288227894       -1.8640153516
H       -1.6514526724       -2.0695775838       0.8245875929
H       -3.0262380664       -2.7490210292       -1.769678247
H       0.0419048982       -2.1563556861       0.2825545852
Zr       -4.4199310443       2.1680327537       -0.3429568959
C       -5.7314530724       2.5807420399       -2.4079824129
C       -4.4045121719       2.8812919537       -2.8184239703
C       -5.1542652437       0.2548662522       1.3241571749
C       -6.2016732278       0.4162652534       0.3682487342
C       -6.1584878906       3.5988735735       -1.5019600535
C       -6.7705433021       1.7114389777       0.5388787215
C       -3.0948152606       3.5208043401       0.9543430571
H       -6.3280057162       1.7364509833       -2.7517423805
C       -3.9945784452       4.0652932115       -2.1609958211
H       -3.8083165821       2.3204845464       -3.5329508853
C       -5.0487392119       1.4624908962       2.0555797346
C       -4.4137216788       -1.0406645324       1.5055470591
C       -6.6955929744       -0.7092744503       -0.4995669252
C       -5.0749093528       4.5072930648       -1.3425840582
C       -7.5043247367       3.6767194172       -0.8310476776
C       -6.0385534123       2.3617602332       1.5711026186
C       -7.9032676945       2.3063962578       -0.255463536
H       -2.2927070634       4.0014234669       0.3681219972
H       -3.6666173398       4.3170179711       1.4675281143
H       -2.6054153884       2.9065656399       1.7312321363
C       -2.734053341       4.8645830462       -2.3412061014
H       -4.3466195798       1.6646352293       2.8623760717
C       -5.2349942555       -2.2124185466       0.9457418644
H       -3.4459936494       -0.9985285997       0.9783460151
H       -4.1864705288       -1.2023573066       2.57324697
C       -5.732511575       -1.9049249691       -0.4713206335
H       -7.6887215089       -1.0297928839       -0.1270722893
H       -6.8573237251       -0.3778703866       -1.5408989802
C       -5.0745128256       5.8304263673       -0.6244807667
H       -7.4618696013       4.4221325695       -0.0190477984
H       -8.2767996087       4.03364945       -1.5384456856
H       -6.2100987428       3.3738763756       1.9380075102
H       -8.1684196638       1.6212222818       -1.077879116
H       -8.8108047692       2.404783767       0.3688316925
C       -3.0123677549       6.3482874544       -2.0466022084
H       -1.9352627233       4.5044812247       -1.6673938751
H       -2.3521077201       4.7357607774       -3.3690882063
H       -6.1000353309       -2.4127118757       1.6070997593
H       -4.6175635413       -3.1280171361       0.9398900166
H       -6.2255536839       -2.7890382543       -0.9117711673
H       -4.8587425056       -1.6772289075       -1.1007492161
C       -3.7027814629       6.5297241503       -0.6876933239
H       -5.8365274738       6.4765461557       -1.1031952874
H       -5.3925267479       5.7193956833       0.4277442076
H       -3.6547593892       6.7639067589       -2.8469372555
H       -2.0671095537       6.9186554993       -2.0670936621
H       -3.8333142638       7.6040537912       -0.4692444437
H       -3.04617499       6.12505303       0.0999402229
C       -3.1188324295       0.5571532211       -1.2998708344
C       -0.0860029996       2.2831250963       -0.3237894197
H       -0.062983238       3.0228740951       0.4997745751
H       0.9628091855       2.0063874214       -0.5377798523
H       -0.4941300289       2.7877172141       -1.2161262842
82
C31H48Si2Zr  -->  meso(EBTHI)ZrMe_Me3SiCCCMeSiMe3 @ b3lyp/gd3bj/def2svpp
C       -1.1813378367       0.1218602961       0.1407962464
C       -3.1066423773       -0.305749108       1.8779474336
C       -2.134090882       -0.1107745285       1.0363906403
C       -1.253872117       -0.2296262158       -2.9407107965
C       -2.2046748964       -0.3858656625       4.8241754345
H       -0.5661078198       0.6278248103       -3.0583067282
H       -1.2498368634       0.0881898992       4.5322952526
H       -2.2831969864       0.1585365014       -3.0334817184
H       -2.0085188771       -1.0370136148       5.6966342969
H       -1.0732462705       -0.9238963374       -3.7825900157
H       -2.893020498       0.4135954988       5.1511068575
C       0.8127495108       -1.7373407533       -1.2580491588
C       -4.5987115999       -2.0848118197       3.9192350876
H       1.5417689805       -0.9171127872       -1.3916500247
H       -5.2920073251       -1.2792729678       4.2207899041
H       0.9794217385       -2.4679363224       -2.0716947392
H       -4.4803857494       -2.765589085       4.7824821701
H       1.0393381042       -2.2380307422       -0.2988811749
H       -5.0797710784       -2.6548400979       3.1042178102
C       -2.1586484891       -2.5399386579       -1.0456311144
C       -1.7531153805       -2.8210464186       2.9836390848
H       -1.873180331       -3.1288624604       -0.1560981704
H       -0.8018153521       -2.4379780654       2.5708638951
H       -2.1461396934       -3.2123210497       -1.9229333937
H       -2.1991556931       -3.4899609294       2.2254159846
H       -3.1926183101       -2.1893062878       -0.8939660351
H       -1.5224486557       -3.4261396036       3.8799656923
C       -5.8258413351       -0.3476377556       -0.7486065075
C       -5.7875154084       -1.0338719896       0.4905586693
H       -5.2604508004       -1.9657486886       0.6874916347
C       -6.5698573316       -0.302221029       1.4246829587
H       -6.7479483342       -0.5843062788       2.4610318161
C       -7.1029332846       0.8449675647       0.7631390445
C       -6.6304419145       0.817391208       -0.5792459529
C       -5.2965714977       3.5712967888       1.8635750738
C       -3.8937920689       3.4936444358       2.1150137353
C       -3.6812553464       2.4769089596       3.0774563217
H       -2.7178128839       2.1708904139       3.480316182
C       -4.9470958653       1.936627195       3.4334480736
H       -5.1269524467       1.1402268781       4.1552089115
C       -5.9547440929       2.6181108242       2.6946668529
Si       -0.9690947426       -1.0921507755       -1.2772747408
Si       -2.9214746978       -1.3877340926       3.3840400774
Zr       -4.6151185447       1.1828941891       1.0676415256
C       -5.2817159041       -0.764514445       -2.0879750898
H       -4.2319230219       -0.4455970691       -2.2082471802
H       -5.2770648022       -1.8651529382       -2.165157887
C       -7.0390461986       1.707992916       -1.7223773452
H       -6.8947466269       2.7750629504       -1.4764469832
H       -8.1281881396       1.5817182486       -1.881056061
C       -6.2931136033       1.3644862329       -3.0247056056
C       -6.1251888744       -0.1483450631       -3.2159002505
H       -6.8379887798       1.7987974098       -3.8811126466
H       -5.2953490945       1.8340577607       -3.0135936288
H       -5.6514358311       -0.3556520087       -4.1915055322
H       -7.1212599435       -0.6313751282       -3.2337133697
C       -5.896645896       4.6342082942       0.981656189
H       -6.8845803549       4.9367783834       1.3721921334
H       -6.0722947999       4.2535401328       -0.041791936
C       -2.9019040816       4.4903480521       1.578230706
H       -2.5334463022       5.0908289841       2.432791464
H       -2.0134596545       3.9860120065       1.1583845476
C       -4.9556112354       5.8485620801       0.9087858455
C       -3.527529305       5.4315675596       0.5328811394
H       -2.8896242748       6.3254155848       0.4188278311
H       -3.5491191465       4.9319891015       -0.4499798865
H       -5.342694637       6.5772137124       0.174856597
H       -4.945259404       6.3579813878       1.8916639905
C       -3.7405045868       2.2181939449       -0.7764648832
H       -2.7807339725       2.6974784938       -0.5118249481
H       -3.5147268285       1.4644675709       -1.5503414825
H       -4.3909442965       2.986793423       -1.2308150773
C       -7.9848377203       1.8969423087       1.3827849845
C       -7.4361496995       2.3499828452       2.7498960864
H       -9.0200947924       1.5228298205       1.4976889401
H       -8.043713885       2.7621301158       0.70259556
H       -7.9818585085       3.2489188203       3.0930715756
H       -7.6244286356       1.5674264896       3.5045691454
C       -0.2571827779       1.3198007548       0.2630637892
H       0.8079279105       1.0203211135       0.2459618671
H       -0.407879795       2.0214738913       -0.5808515498
H       -0.4387984361       1.8786573942       1.198183655
85
C31H50Si3Zr  -->  rac(Me2SiBTHI)ZrMe_Me3SiCCCMeSiMe3 @ b3lyp/gd3bj/def2svpp
C       -0.9098145904       -1.0310712766       -0.1139471565
C       0.1613164288       -0.8069273149       0.595372106
C       -2.2604407561       -2.0713758461       -2.7617540566
C       3.6231974102       -1.3104272272       3.0609327438
C       -0.2566069715       -3.8294237235       -1.2078722312
C       1.5856844167       -3.4707191842       2.2409604435
C       0.7223104567       -1.3274355286       -2.6811472405
C       0.8086542917       -1.2997068966       4.295132108
C       -3.3948551325       0.9473109794       -1.2961565043
C       -3.6670808102       0.7438792483       2.8941647736
C       -2.0864934739       1.3706307667       -1.6397754744
C       -2.7408739523       -0.2652963732       3.2619465703
C       -1.8125705154       2.565922822       -0.9334736192
C       -2.9775784407       -1.3967630777       2.4441683617
C       -2.9546967024       2.8786896343       -0.1402103046
C       -4.0301897149       -1.0677091464       1.5402776643
C       -3.9626299058       1.8872593242       -0.3737389959
C       -4.4941091174       0.2598439726       1.8348080837
C       -4.6293700528       -2.0846276105       0.6020732583
C       -3.072741878       4.1667970191       0.6355883936
C       -3.773233774       -3.3562218664       0.5156292152
C       -1.7700246472       4.9898687588       0.6210604102
C       -3.2693973765       -3.8130170375       1.8886153363
C       -1.0420005102       4.9216303949       -0.7271292973
C       -2.3412657487       -2.7572342628       2.5073627882
C       -0.6254661211       3.4797269015       -1.0591515498
Si       -0.7096028739       -2.0504534266       -1.6737038815
Si       1.7935375179       -1.6538015863       2.7185655546
Zr       -2.1876235812       0.5875582573       0.849303006
H       3.9902685521       -1.9557137683       3.8805312979
H       -2.451040332       -1.0892998061       -3.2274392841
H       4.2464782642       -1.5103968431       2.1701504969
H       -2.1263133553       -2.8039920171       -3.5792885532
H       3.7904672411       -0.2600408733       3.3610828064
H       -3.1645432475       -2.3613269167       -2.1996834626
H       1.228360843       -1.8501621747       5.1578875087
H       0.9168641377       -1.9181257225       -3.5956196705
H       0.8193733018       -0.2217818483       4.5380179539
H       0.519652655       -0.2848360789       -2.9869492349
H       -0.2429818931       -1.6088386962       4.174506335
H       1.6447980884       -1.3208953655       -2.0723661968
H       1.8591750827       -4.1330235284       3.0833544521
H       -0.0976691179       -4.4452890328       -2.1127310873
H       0.5453643322       -3.7000168557       1.9534713818
H       0.6760881466       -3.841278894       -0.6171586304
H       2.2330805788       -3.7250278677       1.3824684446
H       -1.0406258206       -4.3158915502       -0.601293339
H       -3.7228550158       1.7363132701       3.3416244344
H       -3.8902457532       0.0572273302       -1.6810909002
H       -1.9963001373       -0.1903659212       4.0524307758
H       -1.4133588159       0.8892070039       -2.3460621828
H       -1.3845608908       -2.7491036909       1.9564857312
H       0.1882283406       3.1695142889       -0.3776352514
H       -2.1022574189       -3.0162316711       3.5534025785
H       -0.2128922824       3.4179860213       -2.0814539189
H       -5.6410180936       -2.3447182617       0.9702554066
H       -3.8895328888       4.7607161467       0.1821547774
H       -4.7777611553       -1.6688812969       -0.4087988227
H       -3.380921116       3.9833096867       1.679016764
H       -4.1320086021       -3.9912483129       2.5592681657
H       -1.7051011943       5.3027038555       -1.527695176
H       -2.7316796567       -4.7731161148       1.795894318
H       -0.1527117791       5.5759062637       -0.7094026115
H       -4.3520646466       -4.1587618615       0.026057914
H       -2.0024926537       6.0388388477       0.8753944338
H       -2.8989790992       -3.1575034141       -0.1232069421
H       -1.0906423966       4.6184812366       1.4062556026
C       -0.891816907       1.9722778627       2.1429658105
H       -0.0871514744       2.4582185811       1.564804857
H       -1.4800025924       2.7665141652       2.6386965002
H       -0.410347134       1.3711040823       2.9353317101
C       1.2468241278       -0.5252203785       1.3088647902
Si       -5.4350244067       1.4220807612       0.6972705948
C       -6.7808015389       0.5813456798       -0.3169958641
H       -7.5179688031       0.0890038283       0.3432602206
H       -7.3161218335       1.3304122626       -0.9289217452
H       -6.3765203799       -0.183236693       -1.0008653546
C       -6.1641172435       2.866781956       1.6601585559
H       -6.4945085262       3.6678699614       0.9742822798
H       -7.0431926845       2.5286290655       2.2388577548
H       -5.4434145489       3.3064851106       2.3692632692
C       2.0759007115       0.7065566628       0.9834320306
H       2.095606499       1.413750273       1.8347444451
H       3.1256632448       0.4387468515       0.7623086632
H       1.6686764034       1.2448319064       0.1102912915
58
C21H34Si2Zr  --> Cp2ZrMe_Me3SiCCCMeSiMe3 @ b3lyp/gd3bj/def2svpp
C       -0.9130408663       0.3982435446       0.1250213101
C       -3.0000676121       -1.0488518142       -0.5369095348
C       -1.9327954491       -0.3727321019       -0.2477455269
C       -0.8515400527       3.5030441464       0.3082379119
C       -2.6921808703       -4.0235575955       -1.2647629048
H       -0.2538838775       3.4114395615       1.2333325627
H       -1.6453303707       -4.008549765       -0.9101729882
H       -1.9071020224       3.6152087457       0.6106558477
H       -2.7656387072       -4.7740452719       -2.0739705065
H       -0.5416883377       4.4337642863       -0.2027980929
H       -3.3243844292       -4.3689380318       -0.4280333287
C       1.2336823256       1.9945985709       -1.3489751156
C       -5.0054300993       -2.3438996042       -2.4538654119
H       1.9140961359       1.972415663       -0.4782281888
H       -5.6892455446       -2.5698274316       -1.6161250629
H       1.4723577474       2.9011450821       -1.9358990931
H       -5.1640924262       -3.1077518248       -3.2372219139
H       1.4591918774       1.1136806482       -1.9775178912
H       -5.30647931       -1.3664690884       -2.8730234867
C       -1.6775037767       2.0889228947       -2.3481393245
C       -2.0993162781       -1.8369467514       -3.3545322233
H       -1.436244923       1.2591224704       -3.0359933343
H       -1.0490089391       -1.7241347755       -3.0286570087
H       -1.5178733302       3.0397641338       -2.8889797713
H       -2.4187702756       -0.8727514647       -3.7896696871
H       -2.7493919504       2.0121680149       -2.1014670902
H       -2.131171757       -2.6001267331       -4.1541873306
C       -4.612167036       2.0631594366       0.092188583
H       -3.7644307977       2.7017256305       -0.1466642079
C       -5.1756767664       1.072350064       -0.7497006977
H       -4.8376628236       0.8143737486       -1.7509427718
C       -6.2340498822       0.4478495056       -0.0418178355
H       -6.8644755973       -0.3573143075       -0.4187100975
C       -6.3465529198       1.0855597168       1.2295356068
H       -7.0783045605       0.8525218033       2.002494497
C       -5.3430409929       2.0787638969       1.3112507962
H       -5.1542868392       2.7330288581       2.1607856744
C       -4.8893092624       -2.6597977778       1.4592359322
H       -5.1064377452       -3.2190009646       0.5514609784
C       -5.8173811091       -1.8899294825       2.2019714076
H       -6.8725423766       -1.7606177059       1.9639352237
C       -5.1320417194       -1.3192661098       3.3076682326
H       -5.5637065675       -0.6681593288       4.0679293229
C       -3.7832061654       -1.7678499966       3.2626967394
H       -3.003640853       -1.5108879237       3.9771944679
C       -3.631346219       -2.5863816669       2.1192675368
H       -2.7095751926       -3.0599237452       1.7839923132
Si       -0.583006353       1.9997646845       -0.8122103564
Si       -3.198608214       -2.3085968901       -1.8890861795
Zr       -4.1475194608       -0.2036030921       1.23965187
C       -2.8934119492       1.0331634032       2.7302765443
H       -1.998024266       0.4716206404       3.0547310698
H       -2.5431616945       1.9822022021       2.2870059236
H       -3.4757589998       1.2765289373       3.6411535864
C       0.0518231758       -0.0295005147       1.214143505
H       1.0799323304       -0.1394502093       0.8200276744
H       0.0943025364       0.7252967012       2.0221955883
H       -0.2458933503       -0.990543542       1.668146967
78
C29H46Si2Zr  -->  meso(THI)2ZrMe_Me3SiCCCMeSiMe3 @ b3lyp/gd3bj/def2svpp
C       -1.01812422       0.8467408645       0.3426310004
C       -3.0782359653       0.8673870186       1.9764327542
C       -2.0506745561       0.8513042614       1.1749971604
C       -1.0955268571       0.247400359       -2.6953547477
C       -1.7832633314       0.7249719343       4.7630490189
H       -0.3301045322       1.0253476901       -2.8714375509
H       -0.78492055       0.7931933435       4.2934574457
H       -2.0835515833       0.7209403581       -2.8322694153
H       -1.6817159369       0.1477202848       5.7011478873
H       -0.9755890539       -0.5262710404       -3.4767704828
H       -2.0941991107       1.7509746762       5.0299033102
C       0.8053931142       -1.3059701206       -0.865627425
C       -4.7021885506       -0.2305158907       4.3847344867
H       1.6099293582       -0.5735224562       -1.0613595485
H       -5.1514057243       0.7633012903       4.5602202067
H       0.9042963243       -2.1175128455       -1.6107155765
H       -4.6296049461       -0.7451396968       5.3606812021
H       0.9805925283       -1.7403340982       0.1357694758
H       -5.4010367017       -0.8090102324       3.7540153418
C       -2.2321076015       -1.8077866023       -0.6475972706
C       -2.3755656257       -1.8573408389       3.2065527488
H       -1.9779135933       -2.4073826834       0.2437878047
H       -1.3955245178       -1.8161124168       2.697491444
H       -2.3274451788       -2.4946655178       -1.5084596773
H       -3.0744315684       -2.3965595708       2.541880098
H       -3.2154537348       -1.3443232563       -0.4649271415
H       -2.2583468518       -2.4486931275       4.1337344334
C       -5.745906921       0.6851642803       -0.5928494004
C       -5.77067366       0.1343254844       0.7156840303
H       -5.282700177       -0.7878911378       1.0264248
C       -6.5590470999       0.9828065895       1.5381115074
H       -6.7829645837       0.8259777244       2.5920837006
C       -7.0200154571       2.0626854637       0.7342017677
H       -7.6809546118       2.8643346708       1.0608695194
C       -6.5133364272       1.886097242       -0.5805479899
C       -5.3756758019       4.6944018183       1.8461417948
C       -3.9933056732       4.8952793006       1.5659983534
C       -3.246048366       4.0996227798       2.4757347072
H       -2.1597694875       4.0136689421       2.5084260043
C       -4.1562016622       3.4440158494       3.3456618982
H       -3.8908111234       2.7790803721       4.1638030205
C       -5.4707880679       3.7976700355       2.9507264092
H       -6.3940585549       3.4721177416       3.4300566894
Si       -0.906782745       -0.4989785484       -0.9623433565
Si       -2.9964729784       -0.1075844921       3.569170558
Zr       -4.5339906036       2.3650902487       1.0781446978
C       -5.1761330845       0.1043780735       -1.8582428963
H       -4.1040070878       0.3451893143       -1.9595415851
H       -5.2373230511       -0.9966700283       -1.8237215105
C       -6.8323930018       2.674906652       -1.8232608747
H       -6.6529545527       3.7546238288       -1.6703946476
H       -7.9171552813       2.5743816899       -2.0234068734
C       -6.0404675503       2.176494091       -3.0459141524
C       -5.9348100183       0.6462134193       -3.0808965905
H       -6.5229398064       2.5459398978       -3.9676306625
H       -5.024073793       2.6037758784       -3.0277264463
H       -5.4267171271       0.3235473023       -4.0065073369
H       -6.9512538719       0.2079782339       -3.1039768291
C       -6.4651072338       5.4671328877       1.1449625596
H       -7.291612471       5.6746979977       1.8473953285
H       -6.9047533666       4.880329864       0.3177133817
C       -3.4989968007       5.9386309914       0.6028251063
H       -3.0557571168       6.7623657104       1.1960882441
H       -2.6871666605       5.5485177431       -0.0332062858
C       -5.9003747963       6.7736489527       0.5655994316
C       -4.63735352       6.5031154374       -0.2621923216
H       -4.2980436717       7.4277438073       -0.7605649012
H       -4.8847862464       5.7841500408       -1.0651998186
H       -6.6675163404       7.2688072369       -0.0553151271
H       -5.6565900426       7.469383954       1.3912419267
C       -3.4739274515       3.0550409841       -0.8187197863
H       -2.4793513001       3.4335005546       -0.5170036324
H       -3.3006139108       2.1977623637       -1.4903018736
H       -3.9803903818       3.8475251973       -1.3974289619
C       0.057743493       1.9174139102       0.4172472538
H       1.0686697955       1.4779605611       0.5134171532
H       0.0637517105       2.5392290507       -0.4997438519
H       -0.1012289134       2.5923076307       1.276983416
62
C23H36Si2Zr  -->  E(Cp)2ZrMe_Me3SiCCCMeSiMe3 @ b3lyp/gd3bj/def2svpp
C       -0.9238720523       0.3041482448       -0.1310646723
C       1.0259982903       -0.2876699641       1.5117367021
C       0.1056243172       0.068132864       0.6099224254
C       -0.8063079833       0.4538351998       -3.1923016969
C       1.1402406158       0.0541219819       4.6218591665
H       -1.5218709259       -0.3753374667       -3.3344392295
H       0.076107197       -0.1604297195       4.8202418129
H       0.2115816314       0.0235059779       -3.1774938959
H       1.515576653       0.7026716986       5.4354317044
H       -0.8819522365       1.1176958935       -4.0737412719
H       1.6853839445       -0.9053303148       4.6763196425
C       -2.9357849404       2.0490419824       -1.6432646485
C       3.2254494953       1.3689601836       2.8073317643
H       -3.6541777728       1.217223484       -1.7547512846
H       3.8866435818       0.48974869       2.9139726827
H       -3.0861567406       2.7408987358       -2.4924845138
H       3.5000615041       2.0909841648       3.5989205048
H       -3.1928585159       2.5924682865       -0.7161081217
H       3.440625092       1.8377091985       1.8296404961
C       0.0311380289       2.8824759304       -1.469986455
C       0.3426687952       2.4462949055       2.8010451151
H       -0.1820352043       3.4788068539       -0.5639309479
H       -0.7307448215       2.2344307048       2.933685947
H       -0.0486417295       3.5527001679       -2.3459963088
H       0.4723114002       2.9138281868       1.808654177
H       1.0772391734       2.5320679478       -1.3999850134
H       0.6396170649       3.1835668433       3.5694377214
C       -2.6863504588       0.1356361962       3.1526682185
H       -1.9195559763       0.3961886945       3.879963545
C       -3.0566391275       0.8930421401       2.0168457053
H       -2.619460377       1.8380379614       1.7013765313
C       -4.0686609352       0.1788685921       1.325913512
H       -4.5540698065       0.5021372405       0.4064348718
C       -4.3622115942       -1.0116296189       2.0592784152
C       -3.4945988168       -1.0364194919       3.1797475651
H       -3.4502527508       -1.8257430311       3.9288500264
C       -2.9747560621       -1.9983813751       -1.1592173602
H       -3.3470187939       -1.2160846003       -1.8199363223
C       -3.7476612273       -2.6858008844       -0.1823117203
C       -2.8812736364       -3.6076416027       0.4643741613
H       -3.1549199168       -4.2811390354       1.2760096774
C       -1.5958234306       -3.5199030284       -0.1427557833
H       -0.7210424771       -4.1071000154       0.1324965719
C       -1.6549142153       -2.5299266938       -1.1470685726
H       -0.8303788898       -2.2032443935       -1.7781535952
Si       -1.1540280746       1.413562286       -1.5977738667
Si       1.3975373018       0.8873237826       2.9426991661
Zr       -2.0213248846       -1.2908402712       1.1007856265
C       -0.926927871       -2.5781025215       2.6906149129
H       -0.0444774028       -3.0891499916       2.2645003319
H       -0.5786117971       -1.9807327877       3.5509745539
H       -1.5996502041       -3.3664008475       3.0809417447
C       -5.3532626941       -2.0714873451       1.6533958838
C       -5.1919685105       -2.4287313194       0.1634372862
H       -5.1907220414       -2.9701155273       2.2731634745
H       -6.3888967268       -1.7371784435       1.8516040594
H       -5.5653655658       -1.5991747355       -0.4609107469
H       -5.8133276861       -3.3088708922       -0.0838993077
C       1.9548291434       -1.4650566811       1.2811028478
H       2.990239806       -1.1248311478       1.0882959168
H       1.9892000967       -2.1203245171       2.1708111601
H       1.6314429912       -2.0786529053       0.4224722676
65
C23H38Si3Zr  -->  Me2Si(Cp2)2ZrMe_Me3SiCCCMeSiMe3 @ b3lyp/gd3bj/def2svpp
C       -1.3355262646       0.0764393811       -0.1890989989
C       0.5130287005       -0.588251021       1.5364207217
C       -0.3402172561       -0.1904358564       0.5842436155
C       -1.2295234614       0.2251146433       -3.2593740196
C       0.6000556289       -0.1823079388       4.6523199356
H       -2.0242551991       -0.5240507385       -3.4247645581
H       -0.4740394182       -0.3333296634       4.8553275722
H       -0.2594302243       -0.3038896211       -3.2421739125
H       1.0093494069       0.4675707227       5.4483456963
H       -1.2285814026       0.9081672307       -4.1293537418
H       1.0940558229       -1.1670321215       4.7333582776
C       -3.2549863217       1.925040226       -1.7096267365
C       2.7447724611       1.016449717       2.8285051311
H       -4.0115733019       1.1320199475       -1.8492845708
H       3.3754482411       0.1191843876       2.964934926
H       -3.3549723308       2.6366660782       -2.5499585773
H       3.0344496663       1.7490082837       3.6048896685
H       -3.49964905       2.4659670397       -0.7780171496
H       2.9857698649       1.4527622763       1.8418632407
C       -0.2450538989       2.5940733934       -1.5308405836
C       -0.0972052036       2.1924254521       2.7800801058
H       -0.4192718996       3.197955614       -0.6214485484
H       -1.1713784182       2.032457607       2.9675240313
H       -0.2932813673       3.2710762656       -2.4039117016
H       0.0097712204       2.6115768542       1.763798384
H       0.7805660166       2.1863308486       -1.4688620659
H       0.2616639689       2.9482406876       3.5027078804
C       -3.2310125864       0.0123756353       3.1038324064
H       -2.5208304232       0.2537745521       3.8935719587
C       -3.4928863673       0.7845634358       1.9475710521
H       -3.011154924       1.7220432281       1.6759428762
C       -4.4653972421       0.0993687639       1.1794127597
H       -4.8603808329       0.4363227041       0.2221196864
C       -4.8550812076       -1.0943137896       1.8730782079
C       -4.0672461266       -1.1377668524       3.059811181
H       -4.0854011635       -1.9295242437       3.8074755702
C       -3.5611810946       -2.2824857802       -1.0479052691
H       -4.0846204165       -1.5296085578       -1.6384939306
C       -4.1307383766       -3.061273473       0.0164346701
C       -3.0819227847       -3.8939827107       0.5013540426
H       -3.1596473632       -4.5925020212       1.3331818392
C       -1.9052196385       -3.6532443051       -0.2598136418
H       -0.9406104832       -4.1407421171       -0.1182282886
C       -2.209599116       -2.6730182734       -1.2298477697
H       -1.5173838452       -2.2653701054       -1.9634720206
Si       -1.5111950945       1.1942976182       -1.6574487996
Si       0.9001006128       0.5994566038       2.9561652408
Zr       -2.481429802       -1.4661437289       1.0816055844
C       -1.507776618       -2.7299478619       2.7719146421
H       -0.6739048657       -3.339995107       2.3791747748
H       -1.1117421662       -2.1053130693       3.5899525251
H       -2.2409047461       -3.4303630953       3.2150466317
Si       -5.6497988802       -2.5566337358       1.0012944055
C       -7.0617396947       -2.0148025618       -0.1162431106
H       -7.4403971913       -2.8640840835       -0.7134561368
H       -7.9006185184       -1.6065811935       0.4761448214
H       -6.7330871635       -1.2289803569       -0.8198346985
C       -6.1479579692       -3.8975364746       2.220920386
H       -6.9682240734       -3.5502965534       2.8749057325
H       -6.4908017988       -4.805824855       1.6931774196
H       -5.2984053375       -4.1819149377       2.8670763485
C       1.4124787403       -1.7962404459       1.34688351
H       2.4631754664       -1.4894128308       1.1834483639
H       1.3986044858       -2.4418248048       2.2438384461
H       1.0983895758       -2.4086439313       0.4841207807
46
C20H24OZr --> rac(EBTHI)ZrO sing.  @ b3lyp/gd3bj/def2tzvp
C      -1.6901100416      -1.1294028982      2.0881355677
C      1.6903333466      1.1295583001      2.0876165694
C      -2.3596589684      -0.913346521      0.8467517363
C      2.3596400237      0.9132688059      0.846143018
C      -2.5196195665      0.4693529426      0.6703638206
C      2.5195284699      -0.4694657587      0.6699667242
C      -1.9257390372      1.1175738799      1.796469608
C      1.9258535908      -1.117472668      1.7963057959
C      -1.4546645006      0.1236918153      2.6977705296
C      1.4549727612      -0.1234227637      2.6975187567
C      1.938443686      -2.6115643398      1.9529995268
C      -1.9383316207      2.6116940928      1.9529004086
C      2.1619245691      -3.2885385291      0.5956403908
C      -2.1621012033      3.2884238838      0.5954665235
C      3.3665440764      -2.6837404558      -0.1298755766
C      -3.3668475537      2.6834649189      -0.129704165
C      3.1397863435      -1.2080009996      -0.4826939497
C      -3.140116858      1.2076696222      -0.4823077891
C      0.6852954945      -0.3581335485      3.9639795377
C      -0.6847499841      0.3586434453      3.9640415568
H      -0.5307725677      1.4314890792      4.0920866409
H      0.531342116      -1.430954687      4.0922578653
H      -1.2595302321      0.0285152698      4.8342697291
H      1.2602393167      -0.0278397183      4.8340366588
H      1.4464736062      2.0929020216      2.510248644
H      -1.4461438706      -2.0926662861      2.5108896133
H      2.6862128296      1.6787074268      0.1588732673
H      -2.6863489026      -1.6789149224      0.1596814011
H      2.4882345585      -1.1293699468      -1.3579662826
H      -2.4887271923      1.1289038565      -1.3576886287
H      4.0868929308      -0.7387323589      -0.7589296452
H      -4.0872632648      0.7383271855      -0.7582815081
H      2.7490182257      -2.8984896745      2.6327287737
H      -2.7487756034      2.898721212      2.6327425136
H      1.0158178264      -2.9725018067      2.4140528819
H      -1.0156214703      2.9727350782      2.4137046411
H      4.2445709997      -2.7757640941      0.5181582823
H      -4.2447490769      2.7755776486      0.5184870283
H      3.5838220565      -3.2491321269      -1.0378844338
H      -3.584320144      3.2486919558      -1.0377689462
H      2.3019558356      -4.3620896293      0.736668634
H      -2.3021352648      4.3619958706      0.7363336697
H      1.2680490091      -3.1686096245      -0.028793381
H      -1.2683472797      3.1684096215      -0.0291242655
Zr      -0.000050221      -0.0000328521      0.5290794097
O      -0.0002262481      -0.0001337227      -1.255897153
46
C20H24OZr --> rac(EBTHIZr)O trip.  @ b3lyp/gd3bj/def2tzvp
C      -0.5325627596      -0.314001664      -0.0111617627
C      -1.9748814725      -0.3058711245      3.8169858014
C      0.1618510026      -1.5332847638      -0.2149835173
C      -2.6172757886      -1.5503749648      4.0115078067
C      1.0822586833      -1.7095037977      0.8530659229
C      -3.5642376531      -1.7255767403      2.9727889743
C      0.9613115669      -0.6055734174      1.7230306263
C      -3.4874991273      -0.5847689234      2.1188253283
C      -0.0280169826      0.2841843543      1.1804901696
C      -2.5089261546      0.3033192269      2.6512264506
C      -4.420309377      -0.3833142534      0.9601266001
C      1.8580256065      -0.4028275186      2.9082484668
C      -5.0706115291      -1.71084849      0.5566880354
C      2.5372976541      -1.7177761205      3.3045230003
C      -5.6436939549      -2.434411278      1.777912918
C      3.1316368808      -2.4266986298      2.0849145508
C      -4.5413621711      -2.8513126248      2.7603117422
C      2.0467417882      -2.8369826587      1.0816707611
C      -2.0281231165      1.5795609367      2.0096480152
C      -0.501940336      1.5693856864      1.8057493305
H      -0.0066709894      1.6924752597      2.7701102604
H      -2.520520923      1.6911995064      1.0423468234
H      -0.199946306      2.4273692175      1.1961538601
H      -2.3182231612      2.4530433394      2.601615439
H      -1.2002943906      0.1040807351      4.4464857716
H      -1.2616854103      0.1168853992      -0.6782099578
H      -2.4362645699      -2.2346769889      4.8259260704
H      0.0155973183      -2.2175410002      -1.0353442508
H      -4.0274261232      -3.733762391      2.3712365824
H      1.5117829402      -3.7156608452      1.4519042821
H      -4.980936954      -3.1432010233      3.7172862245
H      2.49755874      -3.134286564      0.131728423
H      -5.2051930052      0.3267565236      1.2491799798
H      2.6264515987      0.3372296156      2.6516325537
H      -3.9037472585      0.0618477506      0.1070189467
H      1.3092364027      0.0108626409      3.7563600128
H      -6.3509114093      -1.7683708088      2.2839248991
H      3.8426775577      -1.7529917417      1.5952274955
H      -6.2072688387      -3.3158703635      1.4662276629
H      3.6956398817      -3.3078418816      2.3964134682
H      -5.8578800067      -1.5263146325      -0.1772215734
H      3.3156229413      -1.5213092202      4.0446080609
H      -4.322905177      -2.3499189755      0.0768234175
H      1.7993796154      -2.3728382499      3.7786899411
Zr      -1.3048026808      -1.7449339111      1.8289452017
O      -1.6052702716      -3.5386664954      1.110751535
49
C20H26OSiZr --> rac(Me2SiBTHIZr)O sing.  @ b3lyp/gd3bj/def2tzvp
C      1.1523244364      -0.7490701917      0.0006120347
C      -0.0733440102      -0.7205481725      4.0379223864
C      1.8998698846      -1.9493598134      -0.1564221164
C      -0.8359047977      -1.9032087119      4.2013621249
C      2.8838525791      -1.982836535      0.8469464313
C      -1.7596768295      -1.9652688101      3.1455490975
C      2.706504045      -0.8284056671      1.6591790893
C      -1.5820762625      -0.7967835182      2.3396314706
C      1.6507740627      -0.0210144308      1.1115732734
C      -0.5517568254      0.0074469956      2.9027846074
C      -2.4519541426      -0.532112319      1.1412385111
C      3.6129771857      -0.5434621814      2.8264738292
C      -3.1264309108      -1.8211009555      0.6612104059
C      4.3368135643      -1.8156105575      3.281872498
C      -3.8016791935      -2.5557866268      1.8204391062
C      4.9724522559      -2.5461776744      2.0974282635
C      -2.7797475622      -3.0334834672      2.8582671432
C      3.9116427866      -3.0437052141      1.1089444581
H      0.7227663741      -0.4018295944      4.6952801506
H      0.3321035964      -0.4445026886      -0.6331489898
H      -0.7053079609      -2.6459797371      4.9723548063
H      1.7661320129      -2.6879724765      -0.9328641029
H      -2.2807143468      -3.9381455289      2.4952889284
H      3.4103972107      -3.9280467077      1.5147684615
H      -3.2849265441      -3.3230867189      3.7824065224
H      4.381352632      -3.349014304      0.1709106729
H      -3.2258219552      0.1941689014      1.4137107286
H      4.353094974      0.2063945032      2.5251273577
H      -1.8868797732      -0.0754791864      0.3286079112
H      3.0646503712      -0.1024345417      3.659737882
H      -4.5134593067      -1.8736043711      2.2964747407
H      5.6584121726      -1.8610393471      1.5878313682
H      -4.3777703972      -3.4059079848      1.4505738139
H      5.5705334634      -3.3886545421      2.4495706559
H      -3.8533658705      -1.5903317361      -0.1199234747
H      5.0962991049      -1.5590483561      4.0232579932
H      -2.3781299784      -2.4808017525      0.2016238639
H      3.6253196274      -2.487061959      3.7751616215
Zr      0.5948804043      -2.1705972322      2.0718612951
O      0.9429634224      -3.88528399      2.4178223156
Si      0.5646162317      1.2184338384      2.0063603995
C      1.4879292328      2.2947932363      3.2293038333
H      1.8890821812      1.7308718445      4.0709517692
H      2.3214588695      2.8047492814      2.7417132735
H      0.8159417698      3.0561574508      3.6319704093
C      -0.3315762355      2.315937308      0.7812671126
H      -1.1578981619      2.840496598      1.2656926419
H      0.3575239172      3.0654200822      0.3853351443
H      -0.737760094      1.7631336121      -0.06532376
74
C29H42Si2Zr -> rac(EBTHI)Zr(Me3SiCCCSiMe3)  C2  @ b3lyp/gd3bj/def2tzvp
C      -0.2702664861      -1.2311969845      -1.3553086297
C      0.2702664861      1.2311969845      -1.3553086297
C      00.      0.0      -1.6948719755
C      -1.4306495983      -4.0087276041      -0.8438033855
C      1.4306495983      4.0087276041      -0.8438033855
C      -0.2414358065      -3.2756244554      -3.5471667862
C      0.2414358065      3.2756244554      -3.5471667862
C      -2.9183433123      -2.0694019596      -2.7127561789
C      2.9183433123      2.0694019596      -2.7127561789
C      -1.6932074498      -1.1048588791      2.0800029578
C      1.6932074498      1.1048588791      2.0800029578
C      -2.3835429513      -0.8968326869      0.8636004312
C      2.3835429513      0.8968326869      0.8636004312
C      -2.528942167      0.4915669506      0.6635877532
C      2.528942167      -0.4915669506      0.6635877532
C      -1.9242601226      1.1483556899      1.7684961431
C      1.9242601226      -1.1483556899      1.7684961431
C      -1.4153655879      0.1631984552      2.6575194575
C      1.4153655879      -0.1631984552      2.6575194575
C      1.9321961418      -2.6425473727      1.9173314829
C      -1.9321961418      2.6425473727      1.9173314829
C      2.3104716084      -3.3278082719      0.5983046036
C      -2.3104716084      3.3278082719      0.5983046036
C      3.5190495681      -2.6586839207      -0.0601355682
C      -3.5190495681      2.6586839207      -0.0601355682
C      3.2050786688      -1.2132138088      -0.4641979701
C      -3.2050786688      1.2132138088      -0.4641979701
Si      -1.2245983532      -2.6105340824      -2.0870069184
Si      1.2245983532      2.6105340824      -2.0870069184
Zr      0.0      0.0      0.5885518263
C      0.6613528402      -0.3928330403      3.9356584393
C      -0.6613528402      0.3928330403      3.9356584393
H      2.0013063503      4.8283573021      -1.2875699549
H      -2.0013063503      -4.8283573021      -1.2875699549
H      0.45856122      4.4064190183      -0.5459634705
H      -0.45856122      -4.4064190183      -0.5459634705
H      1.9507549846      3.6979677439      0.0632194056
H      -1.9507549846      -3.6979677439      0.0632194056
H      3.4234200106      2.8881202948      -3.2322328896
H      -3.4234200106      -2.8881202948      -3.2322328896
H      3.5711622778      1.7336696772      -1.9056462145
H      -3.5711622778      -1.7336696772      -1.9056462145
H      2.8128169789      1.239496922      -3.4150110698
H      -2.8128169789      -1.239496922      -3.4150110698
H      0.7499956634      4.1223279747      -4.0155603349
H      -0.7499956634      -4.1223279747      -4.0155603349
H      0.1042338399      2.5006960047      -4.3043049769
H      -0.1042338399      -2.5006960047      -4.3043049769
H      -0.7486904179      3.6080720797      -3.2286002795
H      0.7486904179      -3.6080720797      -3.2286002795
H      -0.4531705876      1.4587061169      4.0435840558
H      0.4531705876      -1.4587061169      4.0435840558
H      -1.267319868      0.109823543      4.8014233793
H      1.267319868      -0.109823543      4.8014233793
H      1.44803914      2.0643301939      2.5083761822
H      -1.44803914      -2.0643301939      2.5083761822
H      2.7618469575      1.6638173905      0.2134347125
H      -2.7618469575      -1.6638173905      0.2134347125
H      2.5596810029      -1.2126465422      -1.3472090035
H      -2.5596810029      1.2126465422      -1.3472090035
H      4.1206762556      -0.6881562529      -0.7453226138
H      -4.1206762556      0.6881562529      -0.7453226138
H      2.6601564875      -2.9138129791      2.6907250353
H      -2.6601564875      2.9138129791      2.6907250353
H      0.9661521288      -3.0123630241      2.2701519464
H      -0.9661521288      3.0123630241      2.2701519464
H      4.3624338307      -2.6688006659      0.6385978523
H      -4.3624338307      2.6688006659      0.6385978523
H      3.8295474543      -3.226798376      -0.9391805455
H      -3.8295474543      3.226798376      -0.9391805455
H      2.5126727132      -4.3848998361      0.7822363575
H      -2.5126727132      4.3848998361      0.7822363575
H      1.4637131545      -3.2723129807      -0.0887253578
H      -1.4637131545      3.2723129807      -0.0887253578
74
C29H42Si2Zr -> rac(EBTHI)*Zr(Me3SiCHCCSiMe3) iso1 @ b3lyp/gd3bj/def2tzvp
C      -0.4562407538      1.463490974      0.8691142604
C      0.7376829096      1.5098746852      0.46526884
C      1.9145311872      1.0853339527      -0.0575391121
C      3.6653863307      0.4031840312      -2.4769745467
H      4.3488133543      -0.1526633821      -1.8309828616
H      4.2491267378      0.8020209538      -3.3103357939
H      2.9442799879      -0.3102521072      -2.8747755629
C      4.2211026446      2.8729758912      -0.8054505825
H      3.8079786938      3.712563544      -0.2420615102
H      4.8529732212      3.2782618754      -1.5999806608
H      4.8621214344      2.3026586582      -0.1289558578
C      1.7754494485      2.8709055479      -2.6069166665
H      1.0366827299      2.3146325793      -3.1808002933
H      2.4083896644      3.4109005479      -3.3155528174
H      1.2420255136      3.6130111753      -2.0087500319
C      -0.0205358248      -1.7596489225      -2.3148226196
H      0.7633507234      -2.4590174209      -2.5541817051
C      0.0126821442      -0.3668194066      -2.5616622888
H      0.8129162739      0.163235457      -3.0449237879
C      -1.2078755383      0.191345409      -2.1264918893
C      -1.7111501878      1.5917075877      -2.3060104056
C      -3.413036831      -0.6540429341      -1.1328653568
C      -1.9921230845      -0.8565976923      -1.5826237357
C      -1.2632016701      -2.0732258097      -1.7136724741
C      -1.7072878223      -3.4320101557      -1.252823558
H      -1.8021262073      -4.1210623457      -2.0970264011
H      -2.6994559158      -3.3498167268      -0.8062125153
C      -0.7215145034      -3.9814200394      -0.2151545548
H      -1.1174743007      -4.8880926644      0.2538316824
H      0.2055800333      -4.2739536587      -0.7110538554
C      -0.4051230857      -2.9404772117      0.8224005336
C      0.9047935492      -2.4809554047      1.1891359981
C      3.3098854833      -1.8182953133      0.911418088
H      3.6993028999      -0.9337780166      0.4038593613
H      4.0727791244      -2.58985185      0.7626827549
C      3.1972559129      -1.5576982248      2.4255683126
H      3.1998747675      -2.5251338156      2.9346916424
H      4.077042553      -1.0137821968      2.7760082061
C      1.9176659513      -0.8189287942      2.8492537249
H      1.8283537328      -0.845424949      3.9391071597
H      1.9669241752      0.241551199      2.5865596419
C      0.7310742993      -1.4929485784      2.2257973534
C      -0.6452941989      -1.3289002858      2.4463968823
H      -1.0966481011      -0.6588440403      3.1593792361
C      -1.3481994547      -2.1914694668      1.5798651454
H      -2.4199920924      -2.3085644183      1.5518652983
Si      -1.5717164593      2.3698216986      2.0169992672
Si      2.8491245857      1.7916129193      -1.5084648251
Zr      0.0271256523      -0.7339604716      -0.0288391618
C      -0.7003538657      2.4718779185      3.6794678802
C      -1.8847381911      4.1032500128      1.365744674
C      -3.2067760468      1.4750015343      2.2468956923
C      -3.0651015169      1.7992881672      -1.6218249269
C      -3.9965910869      0.5994513979      -1.7953404082
H      2.6014184218      0.6830379815      0.6827693962
C      1.99962256      -2.2818520645      0.2891288356
H      2.1039628287      -2.9743968268      -0.5384249938
H      -4.0137799359      -1.5294430171      -1.3896876226
H      -3.473786343      -0.5462940551      -0.0473649544
H      -1.8108020047      1.7857958637      -3.3797454691
H      -0.9915511942      2.3176114682      -1.9265039278
H      -2.8995073802      1.9593383313      -0.5570574732
H      -3.535289998      2.7063238455      -2.0074279042
H      -4.1488535588      0.4072565798      -2.8623953897
H      -4.97791308      0.8194271558      -1.3689199004
H      -2.3655580145      4.0820543396      0.3865418632
H      -2.5301173572      4.6652258017      2.0456261307
H      -0.9440576298      4.6484670374      1.2646505399
H      -3.0531192224      0.4306628741      2.5214565423
H      -3.7813162839      1.9503529669      3.0458946988
H      -3.8195105693      1.4938955561      1.3453846795
H      -0.477494256      1.4795385116      4.0752583583
H      0.2459126439      3.0076572678      3.5813760099
H      -1.3145576067      2.9976439692      4.4147687127
74
C29H42Si2Zr -> rac(EBTHI)*Zr(Me3SiCHCCSiMe3) iso1 Int1  @ b3lyp/gd3bj/def2tzvp
C      -1.2163707102      -0.0028308625      -0.0854934424
C      0.4914168915      -1.8997372148      0.2008569547
C      -0.2314083411      -0.7827334651      -0.0909125087
C      -3.315020109      1.8187644145      1.0264480991
C      1.7675509911      -4.6258426464      -0.171638068
C      -2.7382763582      1.7766245704      -1.9914056834
C      2.983318989      -2.1679166211      -1.4842086097
C      -0.688824595      2.9915649481      -0.0333677818
C      0.385458893      -3.281677896      -2.6056935876
C      -2.2231129667      -2.3083658181      3.3389582666
C      -2.07172298      -4.1756571705      -0.0815892097
C      -1.67255502      -0.9864896922      3.5143502199
C      -2.6665913859      -3.1987387823      -0.9199854711
C      -0.3065338518      -1.0195390582      3.3608628858
C      -3.826107544      -2.7201298054      -0.2703061397
C      0.1318314348      -2.4202497121      3.2716711373
C      -3.956335637      -3.4257329833      0.963016029
C      -1.0901968275      -3.1777204605      3.0013023962
C      -2.8602829318      -4.3211974673      1.0846350053
C      -5.149975997      -3.2505228203      1.8524751319
C      1.436423347      -2.7665614404      3.3718460887
C      -5.8309510286      -1.9083929508      1.571795272
C      2.5070738066      -1.7220356542      3.5681555666
C      -6.1087572831      -1.7377024785      0.0764978362
C      1.955450334      -0.4058321694      4.134700101
C      -4.8143214256      -1.6879194817      -0.7450013138
C      0.7070076358      0.0731016106      3.376228856
Si      -1.9750360543      1.6497048484      -0.2824014986
Si      1.3599118024      -3.0030452084      -1.0241856927
Zr      -1.8938816206      -1.9960028023      1.1116424157
C      -2.5086740556      -5.1361352605      2.2991711148
C      -1.1758126532      -4.6775546641      2.9249027641
H      2.4000123107      -5.2505882265      -0.8067364945
H      -3.8092413909      2.7907566762      0.9595852159
H      2.3098723277      -4.4313111708      0.7561391978
H      -4.0855349792      1.051850458      0.9178391768
H      0.8789545214      -5.2023781116      0.0869249383
H      -2.8913203416      1.7300243809      2.0290312901
H      1.049015557      -3.6732592928      -3.3804789669
H      -1.1310585606      3.9870039325      -0.1229389833
H      -0.4304802852      -3.9927363067      -2.4811914345
H      -0.2344968719      2.9099280934      0.9561261111
H      -0.0342966139      -2.3431956309      -2.9751112521
H      0.1082511162      2.9063880666      -0.7745335196
H      3.5814643587      -2.7973049108      -2.1483684758
H      -3.2349742112      2.7406521824      -2.1260760794
H      2.8013527223      -1.2183846206      -1.9928012177
H      -1.973580562      1.6798789364      -2.764658695
H      3.5800346957      -1.9580598036      -0.5936050411
H      -3.4780479915      0.990722337      -2.1545344804
H      -0.3470856471      -5.0455571987      2.3139152802
H      -3.3090486872      -5.0329328957      3.0333187633
H      -1.0553470895      -5.1461879638      3.9111710527
H      -2.4572676955      -6.1992317351      2.0499547391
H      -1.163505184      -4.7148516093      -0.2868696037
H      -3.1688488892      -2.625410138      3.7482524963
H      -2.2952431256      -2.8627208444      -1.873160067
H      -2.2535928967      -0.0919883804      3.7012063076
H      -4.3823250883      -0.6848785767      -0.6732598935
H      0.9888888292      0.3287106388      2.3462491603
H      -5.0313738834      -1.8397322825      -1.8050012046
H      0.3011719565      0.9836199926      3.8237155699
H      -5.8646404479      -4.0578446061      1.6531250616
H      1.7378739181      -3.8049010511      3.3028095668
H      -4.8849405246      -3.3345266027      2.9064456673
H      1.0857567881      -1.8299183208      1.1124640401
H      -6.7198519042      -2.5806766701      -0.2608708779
H      1.6864190568      -0.5592894458      5.1834690976
H      -6.6929492775      -0.833167928      -0.1037266907
H      2.7274852913      0.3664789283      4.1082115169
H      -6.7605838689      -1.8349783106      2.1393091929
H      3.278861809      -2.1034482505      4.2436515243
H      -5.1864642771      -1.0926667938      1.9230938016
H      3.0311550055      -1.5111868479      2.6241483691
74
C29H42Si2Zr -> rac(EBTHI)*Zr(Me3SiCHCCSiMe3) iso1 TS  @ b3lyp/gd3bj/def2tzvp
C    -1.0500491867    -0.0592586144    0.000696805
C    0.3350531358    -2.1914188029    0.2024059673
C    -0.1641419764    -0.9729997793    -0.0572679781
C    -2.8122369504    1.9295496193    1.403667111
C    1.6687153162    -4.8972669003    -0.2253047016
C    -2.5146575072    1.9880309948    -1.6340204066
C    2.8894954325    -2.3534426198    -1.3512077322
C    -0.1839214562    2.8934725046    0.1312383258
C    0.3930443491    -3.4981094271    -2.6629426151
C    -2.3354852167    -2.4290890178    3.4214505066
C    -2.0221253304    -4.1704023795    -0.1201776713
C    -2.0208795496    -1.0486020574    3.4964284019
C    -2.6629174837    -3.2067850304    -0.9416407327
C    -0.6488896422    -0.8938235169    3.2749836806
C    -3.8286292137    -2.7819702903    -0.2738827303
C    -0.0510698646    -2.1952750046    3.1311509422
C    -3.9177838913    -3.4976779955    0.9558775094
C    -1.1337497427    -3.1432869024    3.1120731334
C    -2.7809990286    -4.3512572454    1.0577263748
C    -5.1378472282    -3.413387738    1.8235821323
C    1.3201330146    -2.3367954748    2.7886114757
C    -5.8803484812    -2.0963230297    1.5829903223
C    2.2330502221    -1.1331458212    3.0053930781
C    -6.1395050967    -1.8782607851    0.0905263022
C    1.5845671934    -0.0132925997    3.8283191796
C    -4.8332273432    -1.7453712099    -0.7004992814
C    0.1940556594    0.3390563094    3.2862003811
Si    -1.6052566803    1.6741346511    -0.0190311428
Si    1.2632172703    -3.2373605434    -1.0141337587
Zr    -1.8920848798    -1.9931022498    1.1005045649
C    -2.3630146171    -5.1718979103    2.2516178581
C    -1.0669256596    -4.6336992991    2.9026875213
H    2.3407769394    -5.4685686811    -0.8702538491
H    -3.2423878916    2.933172572    1.3633862435
H    2.1748573105    -4.7432764176    0.7298926819
H    -3.642067787    1.2187697438    1.3624875114
H    0.791345269    -5.5177688985    -0.0372511529
H    -2.3183624279    1.8158171931    2.3691525306
H    1.0866763085    -3.9399487245    -3.3831132921
H    -0.5416005601    3.9233391403    0.0503316375
H    -0.4697957268    -4.1603772838    -2.589246469
H    0.3313511275    2.7886904299    1.0873626609
H    0.0534726874    -2.5444026794    -3.0735399416
H    0.5480220306    2.7284656588    -0.6621874456
H    3.532963532    -2.9358932338    -2.0155234676
H    -2.8952656536    3.0117238254    -1.6797916761
H    2.7105536527    -1.3825128292    -1.8186803969
H    -1.8518359129    1.83526612    -2.4882397837
H    3.4330877592    -2.1776967603    -0.4204831608
H    -3.360655708    1.3065666917    -1.7457201251
H    -0.2186359833    -4.8644682742    2.255904243
H    -3.1689617076    -5.1659608792    2.9869061594
H    -0.8875480706    -5.1632574803    3.8457243438
H    -2.2187544954    -6.2167750755    1.9661646076
H    -1.1118625802    -4.6906073971    -0.3519194198
H    -3.2857220509    -2.8621012043    3.6721847494
H    -2.3090528102    -2.8438826197    -1.8918927148
H    -2.7206161081    -0.2533521831    3.7094556592
H    -4.4232745754    -0.7391732636    -0.5501008135
H    0.2981276891    0.7349870982    2.2702656268
H    -5.0215463456    -1.8268834867    -1.773189433
H    -0.2745918531    1.1224429037    3.8866027151
H    -5.8050501645    -4.2451870108    1.5678299023
H    1.7657254503    -3.3159721782    2.9335447412
H    -4.9035699524    -3.5358660511    2.8806619651
H    1.0134914909    -2.2885918926    1.357139205
H    -6.7099050765    -2.7302490192    -0.29260326
H    1.4842594619    -0.3365165726    4.8686739531
H    -6.7553339183    -0.9904613197    -0.0648535196
H    2.2246119056    0.8720363949    3.8227810827
H    -6.8226431968    -2.0934766833    2.1340410115
H    3.1579066038    -1.4490275852    3.494140067
H    -5.2837938994    -1.2642864037    1.9775724373
H    2.5351843885    -0.7094816158    2.0379226569
74
C29H42Si2Zr -> rac(EBTHI)*Zr(Me3SiCHCCSiMe3) TS iso2to1 exo @ b3lyp/gd3bj/def2svpp
C      -2.1285368266      -0.5889266198      -0.016990685
C      -1.0887600874      -0.8651908583      -0.7459358856
C      -0.0379074924      -1.1826052787      -1.4984794391
C      0.7443409657      1.0499642251      -3.5468075586
H      0.333056452      0.4273494375      -4.3627288179
H      1.5882589652      1.6356572878      -3.9580194274
H      -0.039951771      1.7630324231      -3.2395364111
C      2.7299129361      -1.132344684      -2.7109676105
H      3.1130095937      -1.7774027511      -1.8988763704
H      3.5728394771      -0.5237210226      -3.0872953009
H      2.3963596075      -1.7909102332      -3.5346131807
C      1.9524102599      1.0743658873      -0.7051069661
H      1.1476884009      1.6812729271      -0.254662604
H      2.7307593441      1.7665338904      -1.0775223207
H      2.3932351963      0.4641606581      0.1035332325
C      -4.5763996395      1.5125011942      -3.0359976697
H      -5.0728164923      1.1774151394      -3.9452482965
C      -3.1677141704      1.6064984285      -2.8433962421
H      -2.3979728947      1.3636812758      -3.5761009404
C      -2.9405373294      2.1651781036      -1.5551004601
C      -1.6434094266      2.6099825651      -0.9483363942
C      -4.346674974      2.9830575125      0.4358604507
C      -4.2023006388      2.3619366106      -0.9322133065
C      -5.2264588564      1.9541069025      -1.8485835367
C      -6.7132763326      1.9153506899      -1.5846975731
H      -7.252068428      2.6293881596      -2.2355017353
H      -6.9030847677      2.2361140393      -0.5467713615
C      -7.2678130652      0.4929438421      -1.7913651441
H      -8.332084874      0.4469602857      -1.4915069328
H      -7.2451652371      0.2461688056      -2.8666132325
C      -6.4574375664      -0.5381562961      -1.0390668407
C      -5.7671703368      -1.681305822      -1.613517519
C      -3.4559640069      -2.0708599298      -2.6641727333
C      -3.1203334224      -3.303211035      -1.8247636598
H      -2.9391333198      -4.211535486      -2.4353606253
H      -2.1780006701      -3.0743249219      -1.3071931012
C      -4.2239656775      -3.5720250835      -0.7695310532
H      -4.8717377154      -4.4005615506      -1.1116525395
H      -3.7692227021      -3.900838252      0.176888612
C      -5.0778267909      -2.3547546008      -0.5419715167
C      -5.3398011357      -1.6431968266      0.656909191
H      -4.9740792598      -1.9138240523      1.6451207148
C      -6.1763870302      -0.5450517999      0.3585522562
H      -6.5727178814      0.1631057291      1.0880134021
Si      -1.8691224253      -0.7785062328      1.8286829422
Si      1.3102276283      -0.03909242      -2.0973669235
Zr      -4.0705671718      -0.1895291982      -1.2842977058
C      -2.0322659731      -2.6113372842      2.2945365107
C      -0.1224473718      -0.2265518499      2.3084135465
C      -3.1093863111      0.2095524801      2.8758962984
C      -1.8058564759      2.9665192372      0.5333063056
C      -3.0802882877      3.7778974203      0.7983582574
H      0.0773690809      -2.2481878831      -1.7616949395
C      -4.9950956664      -1.5457699957      -2.8523245766
H      -4.3972613958      -2.5962725219      -3.3325047868
H      -5.2299969707      3.6456930246      0.4608159493
H      -4.5215110674      2.2112073137      1.2076607647
H      -1.2789218925      3.4930590818      -1.5092612357
H      -0.8802870136      1.8273160575      -1.0624060233
H      -1.846567638      2.0320765399      1.1148376756
H      -0.9175770134      3.5207575321      0.883224881
H      -3.0510125391      4.7081274285      0.1989716641
H      -3.1256593898      4.082447937      1.8588624129
H      0.0341718432      0.8468502305      2.1004995159
H      0.0744789804      -0.3995673148      3.3828712353
H      0.6279742255      -0.7876002589      1.7232225256
H      -4.1476616555      0.0798743589      2.5267181254
H      -3.0606210111      -0.1272158375      3.9282471937
H      -2.886786532      1.2904856913      2.8672506578
H      -3.0564238976      -2.9951012242      2.1476287873
H      -1.3532970904      -3.2206302961      1.6704667518
H      -1.760649388      -2.7746909347      3.3543269606
H      -5.3658219519      -1.1733296617      -3.8078172008
H      -2.7620113279      -1.7687376549      -3.4561064369
74
C29H42Si2Zr -> rac(EBTHI)*Zr(Me3SiCHCCSiMe3) TS iso2to1 endo @ b3lyp/gd3bj/def2svpp
C      -1.0044245111      0.3543700839      -0.0236726699
C      0.0700621685      0.91503382      -0.4157241968
C      1.3246816967      0.9787147881      -0.9833667165
C      3.1831291707      1.2794469972      -3.4026264129
H      4.0009144354      0.9568705366      -2.7309569554
H      3.6163961524      1.9679077128      -4.1514894033
H      2.8145606271      0.3835796906      -3.9306019044
C      2.6191259469      3.6592162799      -1.5745307321
H      1.8826460608      4.1941665183      -0.9470760233
H      2.997925155      4.3680948357      -2.3348313612
H      3.4672409126      3.3729433494      -0.9254963432
C      0.3774732703      2.7220879155      -3.421044577
H      -0.0815608808      1.9356172272      -4.0410274846
H      0.7035279911      3.5355254549      -4.0954513398
H      -0.4122844076      3.1286846563      -2.7628443058
C      0.8712110433      -2.1619295582      -3.3676749517
H      1.9060104391      -2.3781419521      -3.6331045846
C      0.200186259      -0.9258320099      -3.5797055017
H      0.6340779624      -0.0433275325      -4.0394524988
C      -1.1402765328      -1.0603384173      -3.1441969583
C      -2.2668133839      -0.0706565219      -3.2602070368
C      -2.6470992674      -2.9261087203      -2.2025211626
C      -1.306116696      -2.3860453884      -2.640240377
C      -0.0604108567      -3.0779397215      -2.79719108
C      0.2491567189      -4.4921284973      -2.3754865654
H      0.4870630216      -5.1263141745      -3.249950921
H      -0.6439248898      -4.9348036219      -1.903661377
C      1.4178692564      -4.498070135      -1.3747936605
H      1.56153405      -5.508256876      -0.9450680649
H      2.3549060872      -4.2549360834      -1.9043447799
C      1.1834294561      -3.4771290542      -0.2891200614
C      2.1014929028      -2.4648461505      0.1679648959
C      3.994779952      -0.8261777399      0.1948720524
C      3.6482582954      -0.559673732      1.6356050168
H      4.1226008186      -1.3489691822      2.2661767729
H      4.0736618037      0.4015366433      1.9709770569
C      2.1300559201      -0.5921334326      1.9493328583
H      1.9890017841      -0.7229208118      3.0382829964
H      1.665762304      0.3810190687      1.7068454347
C      1.451330499      -1.7177108903      1.2134899408
C      0.1604668438      -2.2675568931      1.3951718302
H      -0.5740560802      -1.9321007881      2.1253351211
C      -0.0118881562      -3.3347481653      0.4819378993
H      -0.8961439624      -3.9672900279      0.4081480392
Si      -2.418196817      0.5920331197      1.1471346287
Si      1.8384942933      2.1296699151      -2.3770082726
Zr      0.3676772299      -1.3390753726      -1.0589287545
C      -1.6858621189      1.0633978573      2.8274863725
C      -3.5354901518      1.9824290206      0.5194097
C      -3.4303422243      -0.9932823085      1.3464428665
C      -3.5258679452      -0.5665940897      -2.5360465714
C      -3.7813517205      -2.0597518102      -2.7761665896
H      2.163559124      0.915845898      -0.2583720387
C      3.226911311      -1.8616637504      -0.5176123609
H      3.6963290602      -2.3958315069      -1.3507526061
H      -2.7630645487      -3.9712376364      -2.5414829815
H      -2.7302926392      -2.9471884278      -1.1011007514
H      -2.4936367878      0.0794099537      -4.3339986143
H      -1.96868286      0.9147600665      -2.8639978786
H      -3.4031732848      -0.3973241465      -1.4546543229
H      -4.3981456661      0.0302142643      -2.8553866112
H      -3.8685163272      -2.2438481945      -3.8644053774
H      -4.7429374678      -2.3601060085      -2.3234417173
H      -3.9554602993      1.74236171      -0.4733765551
H      -4.378938826      2.159086948      1.212778222
H      -2.9654354396      2.9244313731      0.4256230234
H      -2.7949838779      -1.8429988431      1.650506981
H      -4.2051605583      -0.8527161145      2.1228374426
H      -3.9414892153      -1.2804902679      0.4119114918
H      -0.997385877      0.2808242754      3.1945083979
H      -1.108265955      2.0019675242      2.7464461034
H      -2.4757804121      1.2084967373      3.5878501827
H      2.9686356268      -0.6822203099      -0.8517526417
H      4.9405993247      -0.4958899764      -0.2372938247
74
C29H42Si2Zr -> rac(EBTHI)*Zr(Me3SiCHCCSiMe3) iso2 @ b3lyp/gd3bj/def2tzvp
C    -0.2664375509    -0.2147301936    -0.0031978062
C    0.9096027104    0.0532768649    -0.4211305331
C    2.1645008364    0.0221411925    -0.864193133
C    4.1525076924    -0.6694737151    -3.0442245558
H    4.7896640728    -1.0945041488    -2.2656423463
H    4.801324039    -0.2855900276    -3.8353612489
H    3.5587872282    -1.4850490695    -3.4584771975
C    4.2007511639    2.0550884586    -1.685224397
H    3.6193789523    2.8885306663    -1.2850468269
H    4.8494137354    2.4439200929    -2.474303026
H    4.8402262798    1.6807507928    -0.8825165597
C    2.0085312453    1.4327920846    -3.7009112944
H    1.4392452502    0.6837100295    -4.2487901959
H    2.6633385454    1.9388012102    -4.4154341405
H    1.3081059504    2.1747705429    -3.3137882091
C    0.2410081161    -3.4910497953    -2.9814841557
H    0.9697670519    -4.2708218222    -3.1301133602
C    0.4282777811    -2.1186180273    -3.2868800994
H    1.3197698416    -1.6886128983    -3.7106415664
C    -0.7643114272    -1.4296153517    -2.9735569131
C    -1.1305245769    0.0010857328    -3.2268734267
C    -3.0952089369    -2.0276753866    -2.0935474666
C    -1.6774157293    -2.3741102311    -2.4482087973
C    -1.0677497145    -3.655688026    -2.4652401026
C    -1.7334033827    -4.921321582    -2.0048553621
H    -1.8428789138    -5.6241318688    -2.8356066737
H    -2.7437918977    -4.6767779112    -1.6752831229
C    -0.9745092542    -5.5886051135    -0.8498372758
H    -1.6122524299    -6.331216368    -0.3618517845
H    -0.1167104666    -6.1357194492    -1.2422573833
C    -0.4779810171    -4.5846374461    0.1484047975
C    0.873784585    -4.3843785971    0.4945742919
C    2.5267218496    -3.2574377838    -0.6530665884
C    3.2442510819    -2.7711622005    0.6088062586
H    4.0699033132    -3.4552827388    0.8478211935
H    3.7045394657    -1.7958456614    0.463395058
C    2.2664855847    -2.7132418122    1.8292316852
H    2.6943993301    -3.250569599    2.6794350833
H    2.1177235297    -1.6834082963    2.1604457167
C    0.9489820889    -3.3112416393    1.4357563702
C    -0.3635999665    -2.8569807727    1.6651679733
H    -0.6506937959    -2.0567785053    2.3248005104
C    -1.2439588377    -3.6074403806    0.8482707247
H    -2.3173340511    -3.5053180468    0.8171651732
Si    -1.3589400051    0.7725580369    1.1115864122
Si    3.073575783    0.6994284769    -2.3434641094
Zr    0.2840165275    -2.3545530653    -0.7527904825
C    -0.5318904331    0.8878537951    2.7975113047
C    -1.566484754    2.5170877073    0.4434661825
C    -3.0389813919    -0.0424870456    1.3057669026
C    -2.5062304958    0.3544628567    -2.6534676276
C    -3.5286417466    -0.7636645227    -2.8422582782
H    2.8812013968    -0.2740560053    -0.1000816797
C    2.0868807256    -4.7001432484    -0.337612256
H    2.8477818026    -5.2866799276    0.1961872694
H    -3.7575158979    -2.8587081797    -2.3446259797
H    -3.2016145524    -1.8638243791    -1.0182028848
H    -1.1271493807    0.1744845681    -4.3083687777
H    -0.3852215794    0.6721710831    -2.8043998113
H    -2.4010714391    0.5478366465    -1.5862791117
H    -2.8626763831    1.2812269792    -3.1078776606
H    -3.6332496978    -0.9922069126    -3.9077979302
H    -4.5105456422    -0.4417798765    -2.4881177499
H    -2.0561561795    2.5264162355    -0.5310854633
H    -2.1638070673    3.127164375    1.1258514777
H    -0.5910104516    2.9955400209    0.3312497797
H    -2.9401223323    -1.0761904325    1.6419106671
H    -3.6389835323    0.4927965067    2.0455670127
H    -3.5977749701    -0.0478770958    0.3688908295
H    -0.3931300519    -0.0898720706    3.2610699306
H    0.4523952163    1.3516263695    2.7038369414
H    -1.1287410285    1.4978578474    3.4803773407
H    1.8135301453    -5.265274449    -1.2278403191
H    3.1662719432    -3.1762626763    -1.5316778467
74
C29H42Si2Zr -> rac(EBTHI)*Zr(Me3SiCHCCSiMe3) iso2 TS @ b3lyp/gd3bj/def2tzvp
C    -0.9157569799    0.4799756444    -0.0936725368
C    0.2051566048    -0.171072984    -0.1758373438
C    0.9867387036    -1.2172552098    -0.4295397193
C    2.9439126216    -3.1040683562    -1.8561218318
H    3.0169321555    -3.7829536529    -0.9878402549
H    3.9012987253    -3.160098253    -2.4065016852
H    2.1517042642    -3.4929704361    -2.5212145065
C    3.9566019724    -0.8173521287    -0.0670949691
H    3.7953138796    0.2201015547    0.2793792394
H    4.9664413307    -0.8753507596    -0.515238953
H    3.9341485847    -1.4727787709    0.8223546102
C    2.7868924707    -0.1886296358    -2.8194912339
H    2.101653833    -0.470391397    -3.6378714896
H    3.8199646924    -0.2356031751    -3.2135327589
H    2.576453237    0.8631897466    -2.5541176359
C    -1.6861406842    -2.9542425759    -2.9291693099
H    -1.5257993194    -4.0319580405    -2.9220666303
C    -0.687310138    -1.9672903432    -3.1790748682
H    0.3616077791    -2.1627503516    -3.392546097
C    -1.3054856119    -0.690094376    -3.1418650654
C    -0.7098229199    0.6586385905    -3.4303445875
C    -3.6767961108    0.2457751467    -2.8143836741
C    -2.6854188196    -0.8881180168    -2.8492272294
C    -2.93053713    -2.289398149    -2.7304777188
C    -4.2614575005    -2.9228644886    -2.41688225
H    -4.6281529366    -3.5100081855    -3.2790685462
H    -5.0022514835    -2.1243634042    -2.2477752775
C    -4.1813330124    -3.8174972608    -1.166766129
H    -5.198001576    -4.0986676452    -0.8353796692
H    -3.6688386443    -4.7611827367    -1.4165527705
C    -3.4316556403    -3.1359869069    -0.0531389204
C    -2.2646271455    -3.6184853915    0.5910727425
C    0.0322707031    -3.8938831061    0.0799653763
C    0.4905849081    -3.6690409096    1.5268531017
H    0.5989896428    -4.6515546974    2.0254157728
H    1.4811916114    -3.1858320138    1.5474264255
C    -0.5305399924    -2.7798714581    2.3080578953
H    -0.7292933412    -3.2215883279    3.301190185
H    -0.1036188286    -1.7793859042    2.4896156919
C    -1.8177575852    -2.6341757573    1.538774879
C    -2.7157068427    -1.5461042727    1.4674086786
H    -2.6607049041    -0.6363819125    2.0582722197
C    -3.6865566222    -1.8280236452    0.4677792131
H    -4.5203662296    -1.1827456673    0.1907886983
Si    -1.5430808845    1.8914844756    0.9040693336
Si    2.6151494754    -1.3204330784    -1.3060755173
Zr    -1.4349258083    -1.7455927607    -0.7713382424
C    -1.1614991645    1.6936316247    2.7543982591
C    -0.6739839524    3.4736380576    0.3273891901
C    -3.4106864635    2.1030797024    0.6719044648
C    -1.7110652165    1.7978092523    -3.1800831136
C    -3.1361555299    1.4408406365    -3.6156785191
H    0.4516493907    -2.5005215259    -0.2326788754
C    -1.2947540084    -4.6700089654    0.1228824726
H    -1.2317066779    -5.5407385795    0.8097789271
H    -4.645473886    -0.0852601532    -3.2281707639
H    -3.8733503327    0.5647726932    -1.7754469698
H    -0.3776240705    0.6724110702    -4.4866092456
H    0.1903364666    0.818583985    -2.8164867309
H    -1.719160256    2.0196947465    -2.1011656686
H    -1.3676296194    2.7104394024    -3.6975784376
H    -3.1475658095    1.1918860124    -4.6944777739
H    -3.8042920143    2.3097058163    -3.4806509839
H    -0.8639545703    3.6751375906    -0.7415170875
H    -1.0158487499    4.3506189713    0.9085525093
H    0.4194635887    3.3808073212    0.4608114129
H    -3.9658765265    1.1815113319    0.9215619512
H    -3.7935465134    2.9129280811    1.3200369925
H    -3.6521168818    2.3681007113    -0.3727655647
H    -1.6837714409    0.8362242359    3.2147657148
H    -0.0769622191    1.5352703346    2.8994901192
H    -1.4508814958    2.6018888604    3.3161490638
H    -1.5807194572    -5.0653367515    -0.8638533873
H    0.7979474864    -4.3925023182    -0.5317395966
74
C29H42Si2Zr -> rac(EBTHI)*Zr(Me3SiCHCCSiMe3) TS iso3to2 exo @ b3lyp/gd3bj/def2svpp
C      -0.9487269197      0.0133226697      -0.0600248872
C      -0.8268116639      1.2712019399      -0.2429188792
C      -1.1964082309      2.5898621935      -0.2365891096
C      -1.0874424282      4.8533360444      1.967125931
H      -2.080981965      5.2271374149      1.6610452414
H      -0.4940355292      5.7185937994      2.3177548591
H      -1.23281613      4.1738264797      2.8225834181
C      -0.0740337374      5.3173845302      -0.8643633524
H      0.4405856404      4.9058833168      -1.7518911359
H      0.4932184046      6.2027233703      -0.5217595888
H      -1.0748596374      5.6641705405      -1.1832852912
C      1.5110361824      3.4236649901      0.9846101532
H      1.4842466481      2.547852376      1.6546912441
H      2.0855132271      4.2224612137      1.4889216029
H      2.0666324186      3.1259880035      0.076585654
C      -4.1123802931      0.925939795      3.0265976768
H      -5.1583437648      1.2144933303      3.0212740994
C      -3.0178033598      1.7979991303      3.2656831975
H      -3.089290616      2.8602007302      3.4994739523
C      -1.8268959292      1.0132034835      3.2329168795
C      -0.4222112076      1.410664263      3.5959493015
C      -1.2155083566      -1.476131647      2.9963110459
C      -2.1960585103      -0.3335140281      2.9623904835
C      -3.6120903556      -0.3914254953      2.792140106
C      -4.4169480202      -1.5986043259      2.3689254653
H      -4.8805742694      -2.0968807775      3.2428038997
H      -3.7295608103      -2.3364732559      1.9213776603
C      -5.5199519931      -1.2425272282      1.3416426405
H      -5.9180136916      -2.1728418486      0.8986353654
H      -6.3650527647      -0.7670605347      1.866145103
C      -5.0350133829      -0.299279912      0.2647245244
C      -5.3985234201      1.0718248496      0.1372859395
C      -5.6696751797      3.2315981813      1.2811217332
C      -4.4670868661      3.5834103086      0.4875715684
C      -4.5871510527      3.1619570507      -0.977313553
H      -5.522956853      3.576343092      -1.4043961702
H      -3.7510417377      3.5322676328      -1.5908990925
C      -4.616299721      1.6624596291      -0.9042336598
C      -3.7849642349      0.647975015      -1.4488872095
H      -3.061856392      0.7669514785      -2.2554690772
C      -4.0371323626      -0.5603536227      -0.7240189481
H      -3.5759422899      -1.5262721988      -0.9169118451
Si      -0.1134611866      -1.5070508179      -0.7247015888
Si      -0.2186026296      4.0210071783      0.5075543571
Zr      -2.9315723015      1.002146311      0.8496257201
C      0.2846736628      -1.1956040113      -2.5468955435
C      1.4965323173      -1.8322160652      0.2139375762
C      -1.2349495207      -3.027254888      -0.6071868459
C      0.5803873464      0.3020320834      3.248044631
C      0.0761853308      -1.0662630021      3.722994199
H      -1.7337326198      2.8970042171      -1.1496408848
C      -6.3922925789      1.947131127      0.8633022932
H      -7.2313489987      2.1515935113      0.1677662502
H      -1.6738200386      -2.3457749598      3.5000974467
H      -0.9687037753      -1.8081497025      1.9766403156
H      -0.3818343052      1.6081755599      4.685797646
H      -0.1332820737      2.3548053863      3.1102183128
H      0.7308912962      0.2734734761      2.1548046141
H      1.5593764034      0.5303326613      3.7046740412
H      -0.1124394194      -1.02256373      4.8128550615
H      0.8502914177      -1.8381517025      3.5677429462
H      1.319016652      -2.1020040557      1.2687623129
H      2.0524553819      -2.6634966526      -0.2588159567
H      2.1436474939      -0.9368709821      0.1993843811
H      -2.0342792058      -2.9904724291      -1.3685095402
H      -0.648060112      -3.9462209934      -0.7905824982
H      -1.7146342738      -3.1239167801      0.3822473103
H      -0.6377103823      -0.9777060975      -3.1158716088
H      0.9590210713      -0.3268231782      -2.6554977491
H      0.7738083245      -2.0720239199      -3.0115727659
H      -6.8490687792      1.4496899023      1.7354333597
H      -5.6231901386      3.4687924144      2.3486496531
H      -5.340547245      4.4679074272      0.7247273731
H      -3.4329830881      3.5304036943      0.9394584343
74
C29H42Si2Zr -> rac(EBTHI)*Zr(Me3SiCHCCSiMe3) iso3 @ b3lyp/gd3bj/def2tzvp
C    -0.5309402806    -0.2950687595    -0.0037887335
C    0.6638626755    0.056877398    -0.2622770084
C    1.9672869506    0.0795027151    -0.5652851184
C    3.3701911674    -0.1835829907    -3.3535194813
H    3.9653204771    -1.0078236817    -2.9559207638
H    3.9901043824    0.3634105485    -4.0687945382
H    2.5323516382    -0.6132770255    -3.899526642
C    4.3950745115    1.6906537916    -1.2120710059
H    4.1597098225    2.3746080163    -0.3938857056
H    4.9708852956    2.2435679496    -1.9580290785
H    5.0389780474    0.9022864729    -0.8143624764
C    1.7513973213    2.3584686213    -2.6091597765
H    0.7490569333    2.0238973993    -2.8748124886
H    2.1961776098    2.8241828192    -3.4918350302
H    1.6454775224    3.1278887934    -1.8410631746
C    0.1444058219    -3.9996226363    -2.4898092216
H    0.6673142443    -4.9314126093    -2.3704094857
C    0.6518331442    -2.8476363859    -3.133237317
H    1.626317829    -2.7565741662    -3.5841238998
C    -0.3545369418    -1.8551944386    -3.1027436174
C    -0.3933455241    -0.5228115936    -3.7883825118
C    -2.7796246206    -1.6678752444    -2.2872144305
C    -1.47338295    -2.3927239566    -2.4237928175
C    -1.1673167223    -3.7193256461    -2.0287888659
C    -2.0615549371    -4.6361758233    -1.2404117009
H    -2.5505494996    -5.3631790694    -1.8969201413
H    -2.8597883093    -4.0436407455    -0.7897790632
C    -1.289491699    -5.3718264928    -0.1303601022
H    -1.9932830644    -5.8689840306    0.5417890104
H    -0.6780632031    -6.1598293193    -0.5717520585
C    -0.3957021068    -4.4338702009    0.6291859849
C    1.0171709088    -4.4444333521    0.6275255069
C    2.9982869271    -4.3657874043    -0.8839270659
C    2.7895592959    -2.9055264876    -0.49117886
C    2.862583687    -2.821244989    1.0532290516
H    3.6640473527    -3.4370299794    1.4855587823
H    3.0054816039    -1.8061037914    1.4235166692
C    1.4807911104    -3.3234608815    1.381412217
C    0.3576978202    -2.6329225863    1.8596614075
H    0.3723526556    -1.7148964671    2.4223523327
C    -0.8055873108    -3.2921612387    1.3680021368
H    -1.8249552339    -3.0135357989    1.5787632403
Si    -1.8164099354    0.6163724952    0.9621993164
Si    2.8329555007    0.9639704081    -1.9647564872
Zr    0.4316923624    -2.3714376628    -0.6292062401
C    -1.1773086062    0.8267562843    2.7184137299
C    -2.0904182784    2.303398566    0.182670844
C    -3.4654327231    -0.2808874596    1.0583515213
C    -1.5902570505    0.3144698285    -3.3296167462
C    -2.8739885234    -0.5154515741    -3.2949478115
H    2.6309541668    -0.1693781275    0.2609857411
C    2.0156983678    -5.2916361398    -0.0967719287
H    2.5756272206    -5.8778356676    0.6365567036
H    -3.6075927952    -2.3643497101    -2.440973146
H    -2.8916617973    -1.2774462088    -1.2777172253
H    -0.4652763682    -0.6938809154    -4.8689331431
H    0.5312901245    0.0284492185    -3.6360955611
H    -1.3886252976    0.7081324571    -2.3326424991
H    -1.7136041179    1.1716121933    -3.995203979
H    -3.0642036914    -0.9225590474    -4.2934132093
H    -3.7280837356    0.1186669655    -3.0465002673
H    -2.4881715393    2.2105684483    -0.829750778
H    -2.7976994312    2.896812495    0.7674997637
H    -1.1513745165    2.8571985954    0.1210690014
H    -3.3433956501    -1.3378180389    1.2999339424
H    -4.0731680772    0.1698838201    1.8472542062
H    -4.0341264989    -0.2113061956    0.1303908217
H    -1.1083412333    -0.1332024917    3.2339206716
H    -0.1851064566    1.2821702698    2.7204924108
H    -1.8460683694    1.4661548176    3.3001982424
H    1.53223693    -6.0148387313    -0.7527052608
H    2.8513768611    -4.4992947261    -1.9567689939
H    4.029455275    -4.6826615903    -0.6742503546
H    3.5101786508    -2.2611843384    -0.9911792442
74
C29H42Si2Zr -> rac(EBTHI)*Zr(Me3SiCHCCSiMe3) TS iso4to3 exo @ b3lyp/gd3bj/def2svpp
C      -1.1552522181      -0.5564416086      -0.0214744502
C      -2.3214707915      -0.3277602845      0.4388099794
C      -3.5881654174      -0.6037265099      0.9061680704
C      -5.2163482069      -1.4327242623      3.4124193104
H      -5.9355495225      -1.8984024864      2.7124846622
H      -5.78868641      -1.0546302841      4.2800255827
H      -4.5416047872      -2.2286662024      3.7684436874
C      -5.5739566141      1.3221754976      2.1683764907
H      -5.1042541819      2.1825583714      1.657197465
H      -6.0551215175      1.6948372677      3.0921788523
H      -6.3726765265      0.9358166447      1.5073723463
C      -2.9371643328      0.7231513899      3.6269237689
H      -2.0704767047      0.0525900128      3.7548209814
H      -3.323703277      0.9795685966      4.6305261028
H      -2.5630407783      1.6531208549      3.1607810792
C      -2.5254889425      -3.9950029888      2.5155827468
H      -3.5386706916      -4.2970124777      2.7802698127
C      -1.8597623931      -2.8133990155      2.9621525865
H      -2.2801778733      -2.05460693      3.6161168651
C      -0.5482412078      -2.8152263306      2.4419874907
C      0.5665763326      -1.8430288446      2.709951363
C      0.9321686126      -4.3825837314      1.0298753698
C      -0.3886040069      -3.9947936307      1.6514609324
C      -1.6083374945      -4.745195339      1.7222694851
C      -1.9054979804      -6.0623999649      1.0486805068
H      -2.06674995      -6.8602226601      1.7979629445
H      -1.0302580092      -6.371163845      0.452942693
C      -3.1364909887      -5.9349814145      0.1309151897
H      -3.2641801234      -6.851737057      -0.4765596286
H      -4.0450576331      -5.8460556018      0.7504288092
C      -3.0150039814      -4.7082658417      -0.7369944456
C      -3.9973368514      -3.6622986894      -0.8820840382
C      -6.2104757855      -2.3885258822      -0.7909382179
H      -6.2694506803      -1.9514157746      0.2261359579
H      -7.2648910408      -2.5541461528      -1.0881359866
C      -5.5601428928      -1.3860295671      -1.700904801
H      -5.0982041706      -1.9261697738      -2.9758236467
H      -6.0823042809      -0.4609571401      -1.9568572673
C      -4.1836917214      -1.5633861755      -2.2194558848
H      -3.6979601994      -0.6971776902      -2.6827282544
C      -3.4081614779      -2.6701598037      -1.7747940672
C      -2.0471977762      -3.0600195548      -2.0577849895
H      -1.3469123885      -2.5338443578      -2.7027756519
C      -1.8503506923      -4.3248382611      -1.4520323408
H      -0.9116831494      -4.8803881248      -1.4701490044
Si      0.2072056039      0.3340250133      -0.8993460666
Si      -4.2927001309      -0.026901195      2.5407444078
Zr      -2.1970635649      -2.6895974525      0.4224482476
C      -0.5931026742      1.5693110152      -2.0916481129
C      1.2972225843      1.2789640691      0.3247870903
C      1.2471957747      -0.8749168454      -1.9164550108
C      1.7824912855      -2.1295879955      1.8172045004
C      2.0820485122      -3.6304897051      1.7200075512
H      -4.3529608472      -0.6015441847      0.1169684756
C      -5.4905709676      -3.7568713387      -0.7167940676
H      1.0875367825      -5.473090891      1.114439216
H      0.9522271584      -4.1524147023      -0.0521888936
H      0.86510783      -1.9344429623      3.7727479053
H      0.2238809671      -0.8028123217      2.569105479
H      1.5839264389      -1.746202528      0.8031149299
H      2.6627546042      -1.5829242777      2.1984433872
H      2.2300697529      -4.0410905464      2.7374058794
H      3.0229713465      -3.7979219119      1.1666301077
H      1.8175977481      0.6034329804      1.0246037298
H      2.0637587978      1.8697832892      -0.2110214908
H      0.6840007099      1.9777081306      0.9223458627
H      0.6390867452      -1.3302362598      -2.7184258104
H      2.0969416579      -0.3522296117      -2.3935996654
H      1.6542120633      -1.6966430974      -1.302267585
H      -1.2573594496      1.0462183438      -2.8042797591
H      -1.2067995626      2.3028586023      -1.5378237198
H      0.1647948467      2.1245226309      -2.675489851
H      -5.896393078      -4.3975963048      -1.5271979165
H      -5.7625440104      -4.2583593589      0.2272037227
74
C29H42Si2Zr -> rac(EBTHI)*Zr(Me3SiCHCCSiMe3) TS iso4to3 endo @ b3lyp/gd3bj/def2svpp
C      -0.8257761217      0.5718436158      -0.0045680527
C      -2.0015861978      0.7049178948      0.468311154
C      -3.2217415271      0.3192184705      0.9932676385
C      -4.6666905248      -0.4413887888      3.6500141514
H      -5.3527379076      -1.0305457668      3.0131529616
H      -5.2570161192      -0.0278225075      4.4889567729
H      -3.92334851      -1.1389497292      4.0699079476
C      -5.2655281471      2.1873432662      2.2394413871
H      -4.8842275475      3.0252642962      1.6273568533
H      -5.7067809851      2.6112169436      3.1611111167
H      -6.0812654952      1.7012954852      1.6714339843
C      -2.5265867102      1.8632958035      3.5855996118
H      -1.6102896616      1.2624324784      3.7138835644
H      -2.8798078339      2.1685532795      4.5878063222
H      -2.2411937207      2.7778169      3.034013553
C      -2.0044552282      -2.8326394094      2.6542909135
H      -3.0149306536      -3.1068967673      2.9560557356
C      -1.3119869365      -1.63871181      3.0235116862
H      -1.7032784673      -0.8398377842      3.6462510086
C      -0.0111275381      -1.6898792475      2.4772041111
C      1.1186913449      -0.7138977015      2.6533731197
C      1.4171930885      -3.3523969312      1.123926576
C      0.1161380658      -2.9133731498      1.7530778322
C      -1.1153231302      -3.6371299325      1.8834385668
C      -1.4551116001      -4.9759928116      1.2742601337
H      -1.6637124414      -5.7238140984      2.0620245784
H      -0.5827068188      -5.3529376337      0.7148251612
C      -2.6653229533      -4.8547877829      0.3258630043
H      -2.8167334793      -5.8000024416      -0.2306212297
H      -3.5807778822      -4.696308605      0.9212469021
C      -2.4832228085      -3.6866181643      -0.6105242373
C      -3.4422407272      -2.6458137142      -0.8770481011
C      -5.6446933212      -1.362648357      -1.0980648959
H      -5.7805168125      -0.8049438639      -0.1483570858
H      -6.675926604      -1.5573248998      -1.4500332865
C      -4.9581940245      -0.5158356879      -2.1320337494
H      -5.5232179117      0.2092988548      -2.7220518811
H      -3.822206893      0.2419783292      -1.6045439643
C      -3.5110394441      -0.6493135873      -2.3924356983
H      -3.0921979747      -0.1357259891      -3.2648470352
C      -2.7845234447      -1.7140636888      -1.7851027189
C      -1.4059647256      -2.1164490518      -1.9426302606
H      -0.6676939492      -1.6476153555      -2.5896306392
C      -1.2705525506      -3.3543999699      -1.2666921824
H      -0.345161947      -3.9265985198      -1.2020086289
Si      0.4818849703      1.5582232089      -0.8646136309
Si      -3.8819607159      0.949678369      2.6330381195
Zr      -1.7003950769      -1.6288628965      0.4997186779
C      -0.3727537813      2.8834708517      -1.9136200869
C      1.6166073064      2.4029399126      0.3913324538
C      1.4927023894      0.4431480971      -2.0086438462
C      2.2866504778      -1.0450076091      1.7136447487
C      2.5916805781      -2.5481147694      1.7052249275
H      -4.0356296094      0.2493000117      0.2589529395
C      -4.9482307918      -2.718017834      -0.8032857823
H      1.5764992859      -4.4323612195      1.2950264833
H      1.4006962259      -3.2153887714      0.0267529772
H      1.4717687955      -0.7655761125      3.7022481806
H      0.7714727148      0.3212951596      2.4911688278
H      2.0294469596      -0.7290468289      0.6876136134
H      3.1813427301      -0.4706362443      2.0115898548
H      2.7900617087      -2.8836342682      2.741386997
H      3.5070971857      -2.7519681455      1.1222727629
H      2.2054331184      1.6732998288      0.9722236006
H      2.3257085651      3.0785585358      -0.1228816601
H      1.0253705309      3.0065891493      1.1034981123
H      0.8714092591      0.0762543535      -2.8452294275
H      2.3482405763      0.9941893079      -2.441303385
H      1.8865551879      -0.4389109836      -1.4740068868
H      -1.0615455163      2.4170406984      -2.6419393921
H      -0.9685573618      3.5615707726      -1.2757707135
H      0.3580056036      3.4940896511      -2.4763743545
H      -5.3053160631      -3.4546978273      -1.5500651424
H      -5.2852921351      -3.0924287473      0.1778223306
74
C29H42Si2Zr -> rac(EBTHI)*Zr(Me3SiCHCCSiMe3) iso4 @ b3lyp/gd3bj/def2tzvp
C    -1.3354400432    0.7515862724    -0.0696542832
C    -0.1081508959    0.7715643689    -0.3470014515
C    1.1138217008    0.2917867237    -0.7283008792
C    2.9772564945    -0.1740872766    -3.146920062
H    3.4139535745    -1.001022176    -2.581979735
H    3.7724960784    0.2725354048    -3.7490376205
H    2.2378559309    -0.5945446579    -3.8276338687
C    3.6792038311    1.8590645052    -1.0156063062
H    3.3219445397    2.6064467809    -0.3039625974
H    4.3926561256    2.3441537002    -1.6866006894
H    4.2203882274    1.095704073    -0.4511524739
C    1.3457163378    2.4638838133    -2.893253549
H    0.4310623315    2.1206490902    -3.37676811
H    1.9874561684    2.9022639054    -3.6611262482
H    1.066713874    3.2590565828    -2.1981704984
C    -0.2917809619    -2.0703342307    -3.414385255
H    0.6644940096    -2.5271366811    -3.6123269423
C    -0.5974619018    -0.6887302842    -3.5504136966
H    0.0849420685    0.0790431764    -3.8670433874
C    -1.9468879443    -0.5004493025    -3.2173074474
C    -2.7627195627    0.7548838879    -3.2877769407
C    -3.9416996664    -1.956855174    -2.512450463
C    -2.491688486    -1.7692524581    -2.869327422
C    -1.4739680717    -2.7522650464    -3.0232870063
C    -1.5832437079    -4.2281840361    -2.7577584199
H    -1.4934339058    -4.7983072495    -3.6874153992
H    -2.5733308865    -4.4491163786    -2.3557232888
C    -0.5071602197    -4.6676565027    -1.7528235975
H    -0.6703368189    -5.7044634657    -1.4428181354
H    0.4704835603    -4.6431207905    -2.2369182068
C    -0.4842894531    -3.7450079135    -0.5662636207
C    0.6622916867    -3.0468036337    -0.0591567119
C    3.0283248504    -2.4131657459    0.4804993922
H    3.0703995345    -1.5222575712    -0.1450311005
H    4.0459119672    -2.8085502492    0.5179233747
C    2.5819649272    -2.0197428935    1.9002045304
H    2.8777908711    -2.8149220875    2.6001537231
H    3.1471596111    -1.1378407517    2.2184128416
C    1.102951201    -1.7649582287    2.0268703988
H    0.7419558725    -1.2134669212    2.8859582563
C    0.2275206368    -2.3212597246    1.144177412
C    -1.2391905182    -2.3484962886    1.1220621323
H    -1.8744704457    -1.9451355804    1.8919414787
C    -1.6121249765    -3.3165403425    0.1556502722
H    -2.6312218297    -3.6057908623    -0.0600120207
Si    -2.5969927798    1.5712578379    0.9881762126
Si    2.2465878815    1.0975860204    -1.9695232106
Zr    -0.7655035644    -1.3696996772    -1.0807946805
C    -1.783568404    2.0478779747    2.6116255927
C    -3.2376284052    3.106594275    0.1170037152
C    -4.0148434786    0.3944524821    1.3487621502
C    -4.1378791922    0.5617751058    -2.6420643076
C    -4.7703058556    -0.7754459923    -3.0314163247
H    1.633301304    -0.164572034    0.1146051332
C    2.105201745    -3.4392371969    -0.1887045183
H    -4.3136076027    -2.8937574109    -2.9330799036
H    -4.0776046783    -2.0373997826    -1.4280775263
H    -2.8936501499    1.0244304229    -4.3416847687
H    -2.2354128034    1.5867532205    -2.8165852065
H    -4.0309927087    0.5953968292    -1.5570175799
H    -4.7954125401    1.3880414047    -2.9195547339
H    -4.8421552673    -0.8383073218    -4.1220150364
H    -5.7881820014    -0.8400130573    -2.6413058551
H    -3.7137849157    2.8623965573    -0.8333733759
H    -3.972480983    3.6253232819    0.7378470576
H    -2.4189697759    3.7997510791    -0.0868931782
H    -3.6624808807    -0.4817047668    1.8950367227
H    -4.7699998226    0.8899247964    1.9640795808
H    -4.5050523236    0.0430243268    0.4401530032
H    -1.3730056745    1.1661798959    3.1078486994
H    -0.961473779    2.7459136542    2.4416413361
H    -2.4966361281    2.519978375    3.2921536866
H    2.2501135943    -4.4140167244    0.2959238749
H    2.3978455945    -3.5701426759    -1.2331520963
74
C29H42Si2Zr -> rac(EBTHI)*Zr(Me3SiCHCCSiMe3) iso4 TS @ b3lyp/gd3bj/def2tzvp
C    -2.6297103959    0.4247891847    0.0196049941
C    -3.8094367339    0.5406928549    0.4805619883
C    -5.0499852912    0.0959397003    0.7648963866
C    -6.9611701355    -0.8038913245    3.0692936872
H    -7.7713315747    -1.1388337409    2.4203517787
H    -7.413358875    -0.4585264128    4.0028961148
H    -6.3452704928    -1.672003293    3.301642108
C    -7.223699291    1.9255529396    1.7697143584
H    -6.7123086902    2.7928520575    1.3467887246
H    -7.8248670507    2.2652802441    2.6168495343
H    -7.903716096    1.5387048402    1.0074590211
C    -4.8207555024    1.3396636997    3.5732651511
H    -4.0905117448    0.6119757667    3.9310160282
H    -5.3742607026    1.7106554651    4.439517563
H    -4.2640981033    2.1767604659    3.1463034626
C    -4.1490232339    -3.3602833645    2.0655044182
H    -5.1612794897    -3.7274005925    2.1242948444
C    -3.6342005742    -2.2342751606    2.760454722
H    -4.1816822703    -1.6048175996    3.4388847097
C    -2.2735197594    -2.0932540568    2.4304022018
C    -1.2773418817    -1.1004344701    2.9502226059
C    -0.5601639353    -3.2937412491    0.9477215535
C    -1.9388756958    -3.1419492412    1.5290765142
C    -3.0918421009    -3.9416665436    1.3102591204
C    -3.205260834    -5.1148067082    0.3750331072
H    -3.3101816796    -6.0505621387    0.9330165486
H    -2.279832036    -5.2012956057    -0.1972300465
C    -4.3897164564    -4.9388389371    -0.589720656
H    -4.357303806    -5.7072458467    -1.3679121713
H    -5.3223965207    -5.0962706396    -0.0460999096
C    -4.4141685144    -3.5606816984    -1.1924880792
C    -5.4966845982    -2.6357466191    -1.1209678338
C    -7.745226748    -1.6120223838    -0.6035645427
H    -7.510777998    -1.1195157321    0.3373745118
H    -8.8064136769    -1.8689702072    -0.5686981739
C    -7.475543757    -0.6219463909    -1.7453813998
H    -7.8643733918    -1.0357589179    -2.6869646163
H    -8.0416977875    0.2947580533    -1.5606717103
C    -5.9959101838    -0.3060933399    -1.8539550455
H    -5.7109256416    0.5283611858    -2.4867834767
C    -5.1368022477    -1.4396981266    -1.8353536291
C    -3.7701241015    -1.6101250961    -2.2416557172
H    -3.1932299381    -0.8955752841    -2.8037623798
C    -3.3576821311    -2.9171871681    -1.8828722552
H    -2.3881174882    -3.3476219323    -2.0902397228
Si    -1.4001926893    1.2361063125    -1.067926501
Si    -5.9862757661    0.607179282    2.2888994389
Zr    -3.5925045211    -1.7510509549    0.2640508251
C    -2.259850405    2.1896036789    -2.4402531215
C    -0.3566141033    2.4098791434    -0.0375038427
C    -0.2837663312    -0.0743841418    -1.8265761386
C    0.0095366947    -1.1188062085    2.1196329773
C    0.4675347308    -2.5444427894    1.805182928
H    -5.6578222726    0.1091979859    -0.4187610956
C    -6.9158631609    -2.9004423571    -0.7036954471
H    -0.2963338713    -4.3508868244    0.8737449333
H    -0.5219106927    -2.9030467293    -0.0769872327
H    -1.0424359255    -1.3523304747    3.9904908562
H    -1.704658476    -0.0960981605    2.9588577133
H    -0.1689060085    -0.5863468501    1.1838471158
H    0.7969848227    -0.5779257178    2.6480210634
H    0.6176091168    -3.0913119319    2.7416156426
H    1.4303898558    -2.5274913583    1.290511637
H    0.1506360956    1.8801841985    0.7709632751
H    0.4038762697    2.8992057706    -0.651360087
H    -0.9796649193    3.1859584671    0.411625387
H    -0.8562494003    -0.8106999114    -2.393445877
H    0.4360411042    0.3831239087    -2.509565586
H    0.2809449728    -0.6086973328    -1.0603277013
H    -2.877612166    1.5302303544    -3.0527726658
H    -2.9145305529    2.9556868183    -2.0197099116
H    -1.5381999442    2.6826244172    -3.0967199312
H    -7.3700224954    -3.5645758982    -1.4489873852
H    -6.9628605638    -3.4387064523    0.2461323382
74
C29H42Si2Zr -> rac(EBTHI)*Zr(Me3SiCHCCSiMe3) iso5 @ b3lyp/gd3bj/def2svpp
C      -0.5881020842      0.5907143033      -0.0081030369
C      0.6555981543      0.7336226951      -0.2220925143
C      1.9046866837      0.3724431985      -0.6521419949
C      3.9495313624      -0.0636941617      -2.9063854056
H      4.5891093821      -0.6125211832      -2.1904740138
H      4.613690989      0.4132924177      -3.6507624001
H      3.3268247055      -0.8100123419      -3.4285929259
C      4.1194494992      2.3942065709      -1.0984306041
H      3.5718308728      3.17766907      -0.5432171809
H      4.7969581808      2.8947561198      -1.8155659104
H      4.7455721265      1.8437956269      -0.3720444264
C      1.8527098248      2.2661603528      -3.1490519425
H      1.2098299405      1.6674620271      -3.8136987241
H      2.5002067862      2.897359154      -3.7854658224
H      1.1962670041      2.9384242762      -2.5669402293
C      0.4667791622      -2.5220380611      -3.2431688481
H      1.340451862      -3.1533445871      -3.4116833666
C      0.3724449922      -1.120061382      -3.4748287389
H      1.1643934841      -0.4882445611      -3.8686116568
C      -0.9393570256      -0.6985955683      -3.146487454
C      -1.5736627521      0.6553384053      -3.3256464844
C      -3.1562707829      -1.8204937029      -2.4294179855
C      -1.6761698438      -1.8552224186      -2.7225346756
C      -0.818414463      -2.987418817      -2.8137270406
C      -1.1126189554      -4.4082216209      -2.3486715875
H      -1.1059028011      -5.1088183724      -3.201334236
H      -2.1274945365      -4.4444160879      -1.9131712846
C      -0.0269648784      -4.7415908406      -1.3557672876
C      0.1615112387      -3.8786244149      -0.2797734159
C      1.43952829      -3.3157225181      0.1543052846
C      3.8792847193      -2.8645450593      0.401551772
H      3.8802013164      -1.928994242      -0.189151452
H      4.8836258219      -3.3104482397      0.2927804203
C      3.6071247463      -2.5461888604      1.8797529886
H      3.5906054187      -3.4995396962      2.4417998443
H      4.4311905903      -1.9457680641      2.3040211516
C      2.2691158658      -1.8127067567      2.0937625877
H      1.9818922344      -1.8572549683      3.1593098602
H      2.3900971069      -0.7359055226      1.873094182
C      1.1753088413      -2.4212914327      1.2547407036
C      -0.2092844788      -2.2852397014      1.3997216766
H      -0.7024968217      -1.6366055553      2.1239424056
C      -0.8798885422      -3.0788502463      0.4010734763
H      -1.9422261137      -3.3204404257      0.3841922878
Si      -1.9623806288      1.2737799845      1.0348420162
Si      2.9185728344      1.2277908478      -1.9860241779
Zr      0.1603414949      -1.5117696832      -0.9748520297
C      -1.2659818503      1.5002582721      2.7786511058
C      -2.5270396387      2.9477541667      0.3639304625
C      -3.4081769777      0.0606022653      1.1101202846
C      -2.9916919272      0.6916284745      -2.7384613345
C      -3.7926390229      -0.5735338886      -3.0662194929
H      2.5559762612      -0.0336400798      0.1357336711
C      2.8179247618      -3.8209195881      -0.1625633585
H      2.9641591409      -4.824188768      0.2913964886
H      -3.6400244932      -2.7324948231      -2.820194727
H      -3.3464900445      -1.8124178918      -1.3409633482
H      -1.6200851633      0.8810198648      -4.4091519875
H      -0.9605335889      1.4493264347      -2.8677328999
H      -2.9206742455      0.7878509641      -1.643730153
H      -3.5206402421      1.5900923877      -3.1017256648
H      -3.8364134451      -0.7045279862      -4.1645929297
H      -4.8345441875      -0.4673512959      -2.7156610991
H      -2.9187896835      2.8695559926      -0.6646654957
H      -3.3246794723      3.3735019472      1.0010927689
H      -1.6831409282      3.6610838523      0.3516093556
H      -3.0621721253      -0.9440217949      1.4118764579
H      -4.1540564607      0.4012675661      1.8518434313
H      -3.9230907103      -0.0412291544      0.1399309812
H      -0.9010076228      0.541996737      3.1901303765
H      -0.4150144729      2.2050061821      2.7673597088
H      -2.0342370013      1.8975431242      3.4679497162
H      2.9551012038      -3.958768009      -1.2506659821
H      0.8570859729      -5.257259558      -1.7473473802
77
C29H44Si3Zr --> rac(Me2SiBTHI)Zr_Me3SiCCCSiMe3 Complex @ b3lyp/gd3bj/def2tzvp
C      -0.1569232942      0.4163081576      -0.0097221218
C      -2.3680864684      -0.3089718993      0.9522056087
C      -1.3198609608      0.3740187326      0.5833772513
C      2.2717883672      0.911746336      -1.7886885331
C      -4.4854584404      -1.9058653644      2.4740227033
C      1.41077945      2.9555210135      0.2966532545
C      -4.945406243      1.0058421776      1.7166268947
C      -0.2800818842      2.5839664105      -2.2117881862
C      -2.9351080475      0.3225401736      3.9160585504
C      -0.1155619556      -2.4208296453      -2.4188417121
C      -1.4913101552      -3.682445829      1.3750061144
C      -0.6747952117      -1.1482551991      -2.6494305635
C      -1.006201899      -2.7012130779      2.2695204113
C      -2.0656190595      -1.2270082566      -2.4248296074
C      0.3561222139      -2.482630335      1.9924487585
C      -2.3649482108      -2.5602989898      -2.0465390556
C      0.7182570958      -3.3393210152      0.9158802162
C      -1.1578053344      -3.3313629338      -2.0532054269
C      -0.4195507306      -4.1155168965      0.5331716435
C      2.1305979265      -3.398458452      0.4020641353
C      -3.773902261      -3.0082885352      -1.7683426999
C      2.9363865671      -2.176117738      0.8549231423
C      -4.7269539197      -1.8180370611      -1.6074124913
C      2.7603982268      -1.9131143552      2.3516563923
C      -4.4953150999      -0.7517969095      -2.6788045994
C      1.3087020205      -1.5569369826      2.6926035946
C      -3.0935596391      -0.1448660952      -2.5586984551
Si      0.7813428359      1.6844846554      -0.9397714282
Si      -3.6418915992      -0.2372198833      2.2624040083
Zr      -0.9347027003      -1.7583261135      -0.1371867534
H      -5.3540254684      -1.8027507353      3.1291385529
H      2.8003442007      1.6583745723      -2.38648138
H      -4.8383346986      -2.2915476956      1.5156615368
H      2.9745861251      0.52373022      -1.0486365407
H      -3.8294372322      -2.6559479061      2.916433417
H      2.0022850613      0.0871669609      -2.4499927147
H      -3.7197027651      0.410565163      4.6721715957
H      0.2777105629      3.4021866655      -2.6751006499
H      -2.1826275069      -0.3718483054      4.2948930587
H      -0.627040769      1.9244248277      -3.0082029185
H      -2.456786758      1.298905525      3.811845772
H      -1.1637330537      3.0097019056      -1.7311748534
H      -5.7400704416      1.0980257275      2.4615790434
H      2.0055167905      3.7278580136      -0.1981092857
H      -4.5002798434      1.9922076081      1.5706739807
H      0.5772669498      3.4436185003      0.806166667
H      -5.4007525378      0.7037389311      0.7712872553
H      2.0345262335      2.4821266976      1.057570612
H      -2.503155708      -4.055032295      1.3498763677
H      0.9299717399      -2.6672805192      -2.5204056447
H      -1.5662752302      -2.2138439846      3.0475972735
H      -0.1439764271      -0.2719985865      -2.9757934013
H      1.101671918      -0.5253191353      2.3948936567
H      -3.0533055731      0.5114769523      -1.6838996501
H      1.1487626416      -1.6090682547      3.7722737937
H      -2.8689609737      0.4778740516      -3.4273940713
H      2.6033686472      -4.308853212      0.7875472809
H      -4.1072185682      -3.6353984157      -2.602760348
H      2.1595498379      -3.4844033879      -0.684400614
H      -3.8221873598      -3.6427582091      -0.8818093198
H      3.0575691047      -2.8089047321      2.9071813013
H      -4.616227703      -1.2009885758      -3.6702653372
H      3.4225641241      -1.1075706485      2.6748213301
H      -5.2466370388      0.0357834244      -2.5937868196
H      3.9913774838      -2.3258420529      0.6165466362
H      -5.759035324      -2.1731969717      -1.6382627003
H      2.6028813344      -1.2975634062      0.296714767
H      -4.568935333      -1.3646878748      -0.6269991987
Si      -0.7624143359      -4.9064069876      -1.1267345048
C      -2.1967856402      -6.1019799019      -1.0088180483
H      -2.5551441385      -6.3727396313      -2.0042542919
H      -1.8764771619      -7.0171159396      -0.5056452153
H      -3.0394153844      -5.6946736202      -0.4510814927
C      0.715096797      -5.7746137028      -1.8782091477
H      1.0940598548      -6.5429662049      -1.2007925695
H      0.424677764      -6.2614584542      -2.8120056999
H      1.5355157041      -5.0932855891      -2.101281116
77
C29H44Si3Zr --> rac(Me2SiBTHI)*Zr_Me3SiCHCCSiMe3 TS iso1 Complex @ b3lyp/gd3bj/def2tzvp
C      -0.8305271048      0.3689271931      0.0037490982
C      -2.1987890388      -1.7616522836      -0.3451160829
C      -1.7198082873      -0.5425521376      -0.0491666671
C      0.7916394325      2.5956364336      -1.2422395757
C      -3.6598213612      -4.3864596181      0.477251219
C      0.4794669049      2.3944542953      1.7866461912
C      -4.7502951715      -1.6553000446      1.2105408267
C      -1.9149840303      3.2344609725      0.0618523536
C      -2.2633694877      -2.7074784076      2.6307439608
C      0.7035715861      -1.6239362351      -3.3922486144
C      0.1256051114      -3.7029183924      0.0941238732
C      0.2200871314      -0.29071345      -3.4297191995
C      0.8436153889      -2.8135814663      0.9274375222
C      -1.1659614718      -0.3169742212      -3.3133878435
C      2.0233912269      -2.4469937586      0.2434357317
C      -1.6133020645      -1.6884211242      -3.2791595869
C      2.035223723      -3.1228120901      -1.0066153263
C      -0.4275455115      -2.5186522499      -3.2565973396
C      0.8301640967      -3.8964723996      -1.1297227169
C      3.2557102423      -3.111205193      -1.8809102285
C      -2.9781896073      -1.9783261329      -3.0135039755
C      4.1198642126      -1.8800071623      -1.6016715192
C      -4.0167445318      -0.8919620164      -3.2886571409
C      4.4006557979      -1.7334366406      -0.1047587369
C      -3.4396742326      0.352471565      -3.9728099448
C      3.1120394683      -1.5108828837      0.6943316997
C      -2.1445762183      0.8089918058      -3.2913522386
Si      -0.3945202576      2.1350766994      0.1434869121
Si      -3.1662626198      -2.6442711449      0.9806658927
Zr      0.0988467965      -1.5194497873      -1.095474517
H      -4.3587164894      -4.7859788794      1.2168167509
H      1.1501071152      3.61939296      -1.110337788
H      -4.1680321744      -4.3869883613      -0.4889663134
H      1.6674716947      1.9420184168      -1.2600913719
H      -2.8211343118      -5.0805986654      0.4161969182
H      0.3053475878      2.5344128323      -2.2163575362
H      -2.9560251809      -2.9884699296      3.4281065288
H      -1.6489634362      4.2844954229      0.2085095096
H      -1.4500072816      -3.4340585501      2.6319502213
H      -2.4150895446      3.1441382638      -0.9039520536
H      -1.8455785315      -1.7297692413      2.8806929691
H      -2.632491441      2.9574452075      0.8369407993
H      -5.4063633087      -2.1161030854      1.9533132082
H      0.7817661809      3.4371117661      1.9138563631
H      -4.5246374531      -0.6388599131      1.5406618128
H      -0.172896762      2.1269661887      2.6204012305
H      -5.3017324623      -1.5828463079      0.2705363449
H      1.3743695139      1.7717277749      1.8536108676
H      -0.8226635596      -4.1483129162      0.3312564776
H      1.7124365312      -1.9111586186      -3.6297857481
H      0.5456861181      -2.4679713693      1.9036173829
H      0.8257979878      0.596045613      -3.5475029343
H      2.7874710185      -0.4697748491      0.5711686682
H      -2.3632221702      1.0934749377      -2.2557532306
H      3.2935699034      -1.6354465612      1.764015689
H      -1.7301189713      1.6929397061      -3.7817305743
H      3.8410230768      -4.0115500605      -1.6596699138
H      -3.305160691      -2.9997920581      -3.1763274105
H      3.0067304788      -3.1780875111      -2.9380133557
H      -2.7773558181      -1.9047953931      -1.5690970773
H      4.8921019329      -2.6446682435      0.250278037
H      -3.2203119144      0.1248529503      -5.0199887692
H      5.0936088475      -0.909686269      0.0766366808
H      -4.1763655862      1.1588978098      -3.9637147581
H      5.0579710648      -1.9498098651      -2.1556342227
H      -4.8229307011      -1.2963480591      -3.9064292141
H      3.6050294462      -0.9828405333      -1.9668518342
H      -4.4900096548      -0.5763721592      -2.3496765186
Si      -0.060715285      -4.2772490274      -2.7542660998
C      1.0460483011      -5.1542728854      -3.9871266871
H      1.41982468      -6.0936983601      -3.5726459171
H      0.4822889044      -5.3841385514      -4.8943546302
H      1.9057497199      -4.5507869581      -4.2785977075
C      -1.5967188285      -5.2921504594      -2.4537189725
H      -2.1082287888      -5.4804906116      -3.4002043665
H      -1.3500351941      -6.2576825625      -2.0071475223
H      -2.2938714262      -4.7783209785      -1.7970911693
77
C29H44Si3Zr --> rac(Me2SiBTHI)*Zr_Me3SiCHCCSiMe3 iso1 Complex @ b3lyp/gd3bj/def2tzvp
C      -1.4207037009      0.1326344505      -0.0026790582
C      -3.8736601336      0.2797443605      0.7633885737
C      -2.6039259443      0.4341039838      0.3069152697
C      0.9936733187      -0.4977284403      -1.7861266155
C      -5.6778100304      0.0802095716      3.2585374552
C      1.1339115845      1.7745039909      0.2667851288
C      -5.7318839435      2.5402270621      1.499838567
C      -0.6496664089      2.0448331554      -2.2044656225
C      -3.2548538962      2.0579015734      3.2009252933
C      -1.4421075431      -3.5375478887      -0.8489903275
C      -2.8893187057      -2.7968197233      3.1301471781
C      -1.9731294714      -2.5628436088      -1.71576352
C      -2.4056822289      -1.4951386593      3.3872274495
C      -3.3480059656      -2.4572397972      -1.4865865756
C      -1.0540625751      -1.4383123379      2.9938339764
C      -3.7044812831      -3.3902638377      -0.4429248096
C      -0.7071406451      -2.696153687      2.445186291
C      -2.5089981863      -4.1190553997      -0.0834597127
C      -1.8438169405      -3.5730650031      2.5530927459
C      0.707952474      -3.0335104533      2.0646721281
C      -4.7420569168      -2.9775982084      0.4471330153
C      1.5690316274      -1.7732519979      1.9482256489
C      -5.9174519073      -2.2244965791      -0.1591071727
C      1.3579372921      -0.8309988893      3.1336391817
C      -5.7778797227      -2.0182775884      -1.67728532
C      -0.0826818985      -0.3115425501      3.1836465915
C      -4.3773726934      -1.5716777572      -2.1223273428
Si      0.0092344123      0.8460352799      -0.9172851712
Si      -4.6037321041      1.2094251994      2.2077016882
Zr      -2.4776616885      -1.9076928145      0.8245763285
H      -6.1742095247      0.648090175      4.0494780384
H      1.9671998838      -0.1090683172      -2.0948492467
H      -6.4558574288      -0.3718353502      2.6388527666
H      1.1645401412      -1.3619681771      -1.1439790187
H      -5.1195948057      -0.7318467662      3.7218519068
H      0.482080623      -0.846525541      -2.6845170559
H      -3.6846098891      2.5873241699      4.0546333567
H      0.1616387317      2.4778717736      -2.7950866224
H      -2.4967123242      1.3733908294      3.5766701659
H      -1.3340245395      1.5400890432      -2.8895787688
H      -2.7468088683      2.7948328545      2.5746442308
H      -1.1968250414      2.8617298017      -1.7294920017
H      -6.2093752925      3.1187101938      2.294899174
H      1.9111249576      2.3002021051      -0.2940096666
H      -5.1726144375      3.2333644898      0.867828642
H      0.5726198153      2.5157197182      0.8389584816
H      -6.5237609476      2.0987268269      0.8898652606
H      1.6279605194      1.1077414036      0.9731966214
H      -3.8878808216      -3.1410199723      3.3396386675
H      -0.4129925514      -3.8584205503      -0.8434041412
H      -2.9525834682      -0.7021129335      3.8640946365
H      -1.4068119959      -1.9831920046      -2.4260865299
H      -0.2307105221      0.4466891647      2.4119390027
H      -4.2034808854      -0.5184141064      -1.8849297245
H      -0.2733564512      0.1814582137      4.1397937439
H      -4.3032050426      -1.6423187616      -3.2114410357
H      1.1286202564      -3.6886596582      2.8363611901
H      0.7523295245      -3.5979401931      1.1338937398
H      1.5836908842      -1.3680011713      4.0606889336
H      -5.990691394      -2.9717839076      -2.1680528486
H      2.0528192404      0.0098425502      3.0810005198
H      -6.5283217396      -1.3069892613      -2.0286587294
H      2.6213588321      -2.0540709326      1.868270893
H      -6.8358839923      -2.7933663275      0.018865367
H      1.3106737051      -1.2489036452      1.0266944832
H      -6.0752353389      -1.2659121123      0.3390045666
Si      -2.1736423711      -5.0664536292      1.4850387156
H      -4.9973187759      -3.6344068358      1.2675877305
H      -4.6099644933      0.0796697601      -0.0093895846
C      -3.6323300836      -6.0548407247      2.113265564
H      -3.9508916046      -6.7795451207      1.3609160856
H      -3.350419456      -6.6051633042      3.0139289033
H      -4.4917963457      -5.4318995729      2.35796759
C      -0.7008683936      -6.2044633204      1.2836436726
H      -0.3682814697      -6.5744149631      2.2561448647
H      -0.978131829      -7.0660328831      0.6718261815
H      0.147304085      -5.7159501163      0.8055163257
74
C29H42Si2Ti --> rac(EBTHI)Ti_Me3SiCCCSiMe3 C2 Complex @ b3lyp/gd3bj/def2tzvp
C      -2.857754319      -0.0909012029      0.0298687855
C      -3.352700401      -2.5519833771      0.0298687855
C      -3.10522736      -1.32144229      -0.3110906298
C      -1.645446892      2.6903883425      0.543675226
C      -4.565007828      -5.3332729225      0.543675226
C      -3.1748817913      2.063110095      -2.0098125618
C      -3.0355729287      -4.705994675      -2.0098125618
C      -0.4013484599      0.8503728072      -1.5780709727
C      -5.8091062601      -3.4932573872      -1.5780709727
C      -1.4983291881      -0.2402869139      3.1976002601
C      -4.7121255319      -2.4025976661      3.1976002601
C      -0.8327881655      -0.4587959577      1.9734325696
C      -5.3776665545      -2.1840886223      1.9734325696
C      -0.6910320203      -1.8455220431      1.7785897622
C      -5.5194226997      -0.7973625369      1.7785897622
C      -1.2668352108      -2.4954414258      2.8988123345
C      -4.9436195092      -0.1474431542      2.8988123345
C      -1.7479329283      -1.507336712      3.7927298164
C      -4.4625217917      -1.135547868      3.7927298164
C      -4.9648887603      1.342902207      3.0606032851
C      -1.2455659597      -3.985786787      3.0606032851
C      -5.3575418533      2.0420266789      1.7531073495
C      -0.8529128667      -4.6849112589      1.7531073495
C      -6.5387111717      1.353407036      1.0662132572
C      0.3282564517      -3.996291616      1.0662132572
C      -6.1770248234      -0.0760900398      0.6466160568
C      -0.0334298966      -2.5667945402      0.6466160568
Si      -2.0057541422      1.3439709259      -0.7220388948
Si      -4.2047005778      -3.9868555059      -0.7220388948
Ti      -3.10522736      -1.32144229      1.8512303102
C      -3.7599059889      -0.9205399166      5.0976723398
C      -2.4505487311      -1.7223446634      5.0976723398
H      -4.9672587301      -6.2129145601      0.0345693784
H      -1.2431959899      3.5700299801      0.0345693784
H      -3.656608115      -5.6409737784      1.0636158308
H      -2.553846605      2.9980891984      1.0636158308
H      -5.2924855347      -5.0328221226      1.2983869582
H      -0.9179691853      2.3899375426      1.2983869582
H      -6.257912233      -4.3447588361      -2.0963617635
H      0.047457513      1.7018742561      -2.0963617635
H      -6.5466503962      -3.1042541665      -0.8737698404
H      0.3361956762      0.4613695865      -0.8737698404
H      -5.6172793061      -2.7115970802      -2.3163478192
H      -0.5931754139      0.0687125002      -2.3163478192
H      -3.482122      -5.568390693      -2.5115406111
H      -2.72833272      2.925506113      -2.5115406111
H      -2.792408013      -3.9593741622      -2.7685684903
H      -3.418046707      1.3164895822      -2.7685684903
H      -2.099508714      -5.0288518776      -1.5496131102
H      -4.110946006      2.3859672976      -1.5496131102
H      -2.6668816848      -2.7843878858      5.2240789173
H      -3.5435730352      0.1415033058      5.2240789173
H      -1.8161058007      -1.4324541178      5.9401745784
H      -4.3943489193      -1.2104304622      5.9401745784
H      -4.4767554069      -3.3643304781      3.6239657819
H      -1.7336993131      0.7214458981      3.6239657819
H      -5.7506993392      -2.9414295      1.3118673424
H      -0.4597553808      0.29854492      1.3118673424
H      -5.4995817218      -0.0468947004      -0.2120529238
H      -0.7108729982      -2.5959898796      -0.2120529238
H      -7.068731429      -0.6199309306      0.3263050859
H      0.858276709      -2.0229536494      0.3263050859
H      -5.6909054081      1.5970020408      3.8417792269
H      -0.5195493119      -4.2398866208      3.8417792269
H      -4.0004277189      1.7172758648      3.4120066642
H      -2.2100270011      -4.3601604448      3.4120066642
H      -7.3941435338      1.3305211435      1.7497606733
H      1.1836888138      -3.9734057235      1.7497606733
H      -6.8486728352      1.9277835666      0.190848863
H      0.6382181152      -4.5706681466      0.190848863
H      -5.5909608993      3.0892160615      1.9563185111
H      -0.6194938207      -5.7321006415      1.9563185111
H      -4.5061522154      2.0247358242      1.0724716433
H      -1.7043025046      -4.6676204042      1.0724716433
74
C29H42Si2Ti --> rac(EBTHI)*Ti_Me3SiCHCCSiMe3 iso1_TS Complex @ b3lyp/gd3bj/def2tzvp
C      -0.3307808247      -0.2524334206      -0.0894743131
C      1.5908839361      -1.9149067495      0.0502988775
C      0.7657542817      -0.8983033541      -0.1913373921
C      -2.4322857627      1.5465039955      1.1519871197
C      3.4808438636      -4.273068355      -0.3206340385
C      -2.1270674319      1.3566908357      -1.8828980512
C      4.1036766364      -1.548611153      -1.5155915131
C      0.0019483448      2.7972399499      -0.245591368
C      1.9250777845      -3.2603408519      -2.7826011897
C      -0.9569093674      -2.4761957854      3.1810226114
C      -0.2704323316      -4.2381268481      -0.1496621963
C      -0.9063188454      -1.0535877596      3.2206698808
C      -1.0626132996      -3.4003136817      -0.9739193122
C      0.4147873201      -0.6531961087      3.065054059
C      -2.2825618643      -3.1736126348      -0.3099129324
C      1.2500751041      -1.8250123641      2.9743123744
C      -2.2505790307      -3.8858228327      0.9214629722
C      0.3695181656      -2.9608882205      2.9580997438
C      -0.9859857185      -4.5331405739      1.0284207203
C      -3.4717592887      -4.0199743477      1.7788880306
C      2.616188727      -1.7110156509      2.6153005512
C      -4.4386726247      -2.8600817402      1.5295734384
C      3.299874084      -0.3572481295      2.7947049946
C      -4.7198480658      -2.6975950338      0.0340276899
C      2.4391370728      0.667884959      3.5432430326
C      -3.4506652864      -2.331845758      -0.743279254
C      1.0105789788      0.7098067665      2.9874088363
Si      -1.1941835993      1.346625087      -0.2489842965
Si      2.7164790987      -2.7656108036      -1.1483520194
C      -0.4248316774      -5.231135894      2.2379002158
C      0.7337893818      -4.4175835388      2.8564927284
H      4.255548239      -4.7041508225      -0.9593793969
H      -3.0376506245      2.4433093383      0.9997558699
H      3.9497865593      -3.9862050458      0.6228944982
H      -3.1128705794      0.6940835817      1.2120152291
H      2.7600960845      -5.0629349255      -0.1037382661
H      -1.9287002649      1.6430838719      2.1145645793
H      2.6979083125      -3.5824633229      -3.4854860846
H      -0.5235667596      3.7332870119      -0.452496198
H      1.2124765464      -4.0789633866      -2.6791312432
H      0.5076193247      2.9007116185      0.7154818581
H      1.4029979344      -2.4122935588      -3.2314723564
H      0.7668809755      2.664852829      -1.0136339638
H      4.8589879059      -1.991112288      -2.170073071
H      -2.6676605393      2.2975315458      -2.016016062
H      3.7127016385      -0.6541196506      -2.0054520246
H      -1.4351225853      1.2434904945      -2.7201016362
H      4.5969660036      -1.2333178168      -0.5937977757
H      -2.8503428498      0.5415356075      -1.9390042088
H      1.6199499928      -4.5217767161      2.2272731507
H      -1.2168463356      -5.3614638408      2.9766471505
H      0.999226959      -4.8353007489      3.8346531986
H      -0.0763048423      -6.2341663724      1.9810345826
H      0.7185639338      -4.5911351314      -0.3725217143
H      -1.804513193      -3.0645764262      3.4742006615
H      -0.7698947491      -2.9755876855      -1.9181773819
H      -1.75560108      -0.400194075      3.351278715
H      -3.2240287995      -1.2743687412      -0.581365465
H      1.0420554949      1.0333821777      1.9408154815
H      -3.6106160004      -2.4408544509      -1.8181233951
H      0.3975631818      1.4363305467      3.5257669238
H      -3.9730613095      -4.9592374457      1.5157927233
H      3.2411206324      -2.5874436885      2.7604228862
H      -3.2308150645      -4.1029440212      2.838559424
H      2.3037063897      -1.7874111543      1.2319178576
H      -5.1256721326      -3.6387193617      -0.3504408543
H      2.3945128844      0.4006029122      4.6030024834
H      -5.4829091576      -1.9343369594      -0.130304178
H      2.8982857681      1.6567410145      3.4776889769
H      -5.3701753846      -3.0283509089      2.0733675649
H      4.2472128402      -0.4860328392      3.3238893908
H      -4.0044731768      -1.9339615673      1.9237713937
H      3.5588582193      0.06198196      1.8143565211
Ti      -0.5669722834      -2.1842028713      0.9807120147
74
C29H42Si2Ti --> rac(EBTHI)*Ti_Me3SiCHCCSiMe3 iso1 Complex @ b3lyp/gd3bj/def2tzvp
C      -2.1604044919      -0.9982179197      0.0544721777
C      -0.9513373467      -0.7830097183      -0.2414388945
C      0.3191016583      -0.9431197812      -0.6529624465
C      2.3281427174      -1.2164771284      -2.9571953165
H      3.0045325393      -1.7529089919      -2.2875759448
H      2.9417721868      -0.6758709933      -3.6821815941
H      1.7452668045      -1.9630658879      -3.4963964133
C      2.4213281893      1.1534777195      -1.0713344181
H      1.8614935872      1.8911768514      -0.4924116032
H      3.062029204      1.6917211136      -1.7746071623
H      3.069488682      0.6108648815      -0.3789925735
C      0.1569882021      1.0041917012      -3.0928927606
H      -0.4488644863      0.4124866047      -3.7770154207
H      0.7775653636      1.6739424801      -3.6935697717
H      -0.5198392777      1.6231476204      -2.4999928909
C      -1.0966046481      -3.7919067985      -3.0206365478
H      -0.2282410853      -4.3924243951      -3.2307750929
C      -1.1831332156      -2.3896898689      -3.1628302457
H      -0.3949619894      -1.7500289014      -3.5099363218
C      -2.4921668743      -1.9881293676      -2.8341188258
C      -3.1171325712      -0.6387230821      -2.9981383354
C      -4.6860217092      -3.1077834989      -2.1541350629
C      -3.2149569172      -3.1431396614      -2.4516240696
C      -2.3597258221      -4.2679820661      -2.599522414
C      -2.7073940624      -5.6963976783      -2.3104889412
H      -2.6231226199      -6.3160927844      -3.2074306424
H      -3.7467366758      -5.756541898      -1.9843710803
C      -1.7840073148      -6.1985431876      -1.1979882297
H      -2.1394173991      -7.1436704187      -0.7754121469
H      -0.790334731      -6.3954474248      -1.6034805637
C      -1.6750263925      -5.1425029524      -0.1397567037
C      -0.4630654081      -4.5591037665      0.3527090424
C      1.875482167      -3.6740920331      0.3169364834
H      2.2312965759      -2.7645232926      -0.1690159295
H      2.7120172568      -4.3779811951      0.2433222452
C      1.6012894973      -3.4275787958      1.8138463089
H      1.6766599441      -4.3895690876      2.3275583571
H      2.3786143394      -2.7857682692      2.2335327983
C      0.2117033488      -2.847540301      2.1286667007
H      0.0274631083      -2.9234837729      3.2042142246
H      0.1578120125      -1.780807273      1.8989591702
C      -0.8302972802      -3.6206661448      1.3831159271
C      -2.2277495749      -3.604384507      1.470996691
H      -2.8098154367      -2.9928418601      2.1381965796
C      -2.7535499447      -4.5071987761      0.5291174627
H      -3.800795055      -4.7164779978      0.3827672612
Si      -3.3774029966      -0.161374535      1.1505331576
Si      1.2586181187      -0.0228360557      -1.9723010046
C      -2.6189514356      -0.0377774247      2.8685433921
C      -3.7144038423      1.5771058913      0.5202285123
C      -4.9965042076      -1.1076396371      1.2853970853
C      -4.5753684879      -0.6166336312      -2.5279156931
C      -5.3252084414      -1.9065950924      -2.8606354651
H      0.9897835542      -1.3197424553      0.1120099599
C      0.6841168876      -4.2603167784      -0.4131862762
H      0.91229196      -4.8780787693      -1.2718975732
H      -5.1594997022      -4.0356931026      -2.4824105408
H      -4.8682657804      -3.0283285534      -1.0798893077
H      -3.0719679367      -0.3737179283      -4.0602543079
H      -2.5459063224      0.1219985048      -2.4657333595
H      -4.5968236373      -0.4778831813      -1.4483092398
H      -5.0860438462      0.2448469412      -2.9635447457
H      -5.3109385107      -2.0732778837      -3.9426126589
H      -6.3733466734      -1.8172639867      -2.5657782555
H      -4.1479178584      1.569429259      -0.4806151226
H      -4.4052812708      2.1053407735      1.1822962345
H      -2.7851127421      2.1492301463      0.477127951
H      -4.8358551771      -2.1447742108      1.5829303692
H      -5.6325452669      -0.6406522202      2.0417752309
H      -5.5533740562      -1.116194735      0.3483245276
H      -2.399584653      -1.0200545488      3.2899008685
H      -1.6809984391      0.5199199729      2.8292446444
H      -3.2925953016      0.4790759369      3.5568248523
Ti      -1.4194968795      -2.977900331      -0.8201382913
66
C29H34Si2Zr --> rac(EBI)Zr_Me3SiCCCSiMe3  Complex @ b3lyp/gd3bj/def2tzvp
C      -1.1295975752      0.6846946357      -0.0311123365
C      0.734144643      2.3655659693      -0.0311268089
C      -0.1977071169      1.5251089395      -0.385788461
C      -3.5357387521      -1.0042661317      0.7237732013
C      3.1404059854      4.0542341823      0.7241270881
C      -2.2257109321      -1.2724734551      -2.0135098265
C      1.8302087874      4.3232720185      -2.012994692
C      -3.8568233012      1.2299125327      -1.3712703773
C      3.4612892913      1.8206463366      -1.3715534819
C      -2.2487257895      1.6917886592      3.3886706218
C      1.8533733306      1.3590727466      3.3883755487
C      -2.6579911796      2.2331962437      2.1549518037
C      2.2623244413      0.817010915      2.1548329335
C      -1.9302171844      3.4385085764      1.9437943477
C      1.534316402      -0.3882725322      1.9443752876
C      -1.0412183649      3.6074314263      3.069382426
C      0.6455085315      -0.5565329036      3.070218973
C      -1.2336211397      2.5047462891      3.9577454144
C      0.8382711367      0.5465182006      3.9580388774
C      -0.2498783674      -1.6549205355      3.0846919664
C      -0.1460250676      4.7059798811      3.0832011848
C      -0.2165588537      -2.5542232324      2.0497297075
C      -0.1796734965      5.6047966012      2.0478271659
C      0.6644380903      -2.3916705921      0.952583011
C      -1.0608217029      5.441569809      0.9509074455
C      1.5178139023      -1.3228618826      0.8838554165
C      -1.9140484611      4.3725955614      0.8828356123
Si      -2.6774418406      -0.0545215489      -0.6530030491
Si      2.2819841645      3.1049118146      -0.6528691937
Zr      -0.1977955606      1.5252254671      1.8857133112
C      0.099865221      0.8167287271      5.2368508086
C      -0.4949181913      2.2352437746      5.2365330331
H      4.0124524075      4.5866037046      0.3365673389
H      -4.4079626363      -1.5363348408      0.3362003792
H      2.4565915555      4.7881874822      1.1534697519
H      -2.8519439542      -1.7385004812      1.1526663773
H      3.4813785363      3.4077147348      1.5339715956
H      -3.8763987554      -0.3580214632      1.5339689087
H      4.3475773309      2.2962862586      -1.8000362863
H      -4.7430794024      0.7543547128      -1.7999107536
H      3.8002466497      1.1045310887      -0.6205529259
H      -4.1958321287      1.9457663297      -0.6200458544
H      2.9664387261      1.2562187355      -2.1651485058
H      -3.3620022797      1.7946211183      -2.1646843753
H      2.7189101317      4.8131805699      -2.4193742223
H      -3.1144204418      -1.7623069526      -2.4199621439
H      1.3170964745      3.8154987598      -2.8323636755
H      -1.7126835009      -0.7644453911      -2.8327743797
H      1.1600539027      5.0938385864      -1.6272187466
H      -1.5554953183      -2.0431252167      -1.6280059824
H      0.3104537291      2.9644014825      5.3425938278
H      -0.7054768256      0.0876257317      5.3435066329
H      -1.1462673698      2.3717637746      6.1048442666
H      0.7514231918      0.6806893991      6.105079692
H      2.2388435      2.2703653765      3.8199539859
H      -2.6339704094      0.7806386613      3.8207521913
H      3.0285523843      1.2072586082      1.5117010705
H      -3.4242888659      1.8425184283      1.5121632077
H      -2.56459661      4.2313368121      0.0300924799
H      -1.0404801731      6.1659884246      0.1478088643
H      0.4890797788      6.4557528155      2.0598108798
H      0.5357763948      4.8468833356      3.9117788208
H      2.1682394208      -1.1821063962      0.0309351588
H      0.6438359897      -3.1164656137      0.1498304981
H      -0.8854495299      -3.4050641239      2.0622337984
H      -0.9315573426      -1.7953320558      3.9134543763Stoich
70
C27H40Si2Zr --> rac(THI)2Zr_Me3SiCCCSiMe3 @ b3lyp/gd3bj/def2svpp
C       -0.6669924896       1.306491282       0.1981283094
C       1.3129514897       2.884107158       0.1981283094
C       0.3229795       2.09529922       -0.1550720037
C       -3.1383166936       -0.4037234955       0.7962903863
C       3.7842756937       4.5943219355       0.7962903863
C       -1.8643124042       -0.3551120074       -1.9978841708
C       2.5102714042       4.5457104474       -1.9978841708
C       -3.4641348162       2.0716274504       -1.0119558526
C       4.1100938163       2.1189709896       -1.0119558526
C       -1.5710852594       2.4901238557       3.7649013158
C       2.2170442595       1.7004745843       3.7649013158
C       -2.1268838648       2.8010465792       2.4981266342
C       2.7728428649       1.3895518608       2.4981266342
C       -1.481370339       3.9694013906       1.9974108391
C       2.1273293391       0.2211970494       1.9974108391
C       -0.5140241241       4.3742839395       2.9566365056
C       1.1599831242       -0.1836854995       2.9566365056
C       -0.5634871684       3.4578903119       4.0474935584
C       1.2094461685       0.7327081281       4.0474935584
C       0.3167380484       -1.4216250492       2.7983258663
C       0.3292209517       5.6122234892       2.7983258663
C       0.3937685102       -1.9745934848       1.3663817622
C       0.2521904899       6.1651919248       1.3663817622
C       1.8313134043       -1.9685153992       0.8318047055
C       -1.1853544043       6.1591138392       0.8318047055
C       2.3790728188       -0.5361236908       0.7234017231
C       -1.7331138187       4.7267221308       0.7234017231
Si       -2.2685105355       0.6995002007       -0.4763188862
Si       2.9144695356       3.4910982393       -0.4763188862
Zr       0.3229795       2.09529922       2.1455107293
H       4.7472436558       4.9606816209       0.3946614173
H       -4.1012846557       -0.7700831809       0.3946614173
H       3.1653181694       5.4753760832       1.0411652962
H       -2.5193591693       -1.2847776432       1.0411652962
H       3.9966616769       4.0653099394       1.7422796892
H       -3.3507026768       0.1252885006       1.7422796892
H       4.9863859787       2.5529630283       -1.5297600205
H       -4.3404269786       1.6376354117       -1.5297600205
H       4.4834583096       1.5310233079       -0.1556304067
H       -3.8374993096       2.6595751321       -0.1556304067
H       3.6159881266       1.4171189121       -1.7075619803
H       -2.9700291265       2.7734795279       -1.7075619803
H       3.42608851       4.9759831548       -2.4449509808
H       -2.7801295099       -0.7853847148       -2.4449509808
H       2.004821334       3.9357630129       -2.7688144937
H       -1.3588623339       0.2548354271       -2.7688144937
H       1.8332647112       5.3774521889       -1.7322155941
H       -1.1873057111       -1.1868537489       -1.7322155941
H       2.518496411       2.5251660285       4.4112896324
H       -1.8725374109       1.6654324115       4.4112896324
H       3.5822925413       1.9231458632       2.0067185808
H       -2.9363335413       2.2674525768       2.0067185808
H       1.8922253144       -0.0198786356       -0.1239985973
H       -1.2462663143       4.2104770756       -0.1239985973
H       3.4594289031       -0.5512986844       0.500460599
H       -2.813469903       4.7418971244       0.500460599
H       0.6833308021       -2.1865621717       3.5112060784
H       -0.0373718021       6.3771606117       3.5112060784
H       -0.7341746484       -1.2231930279       3.0777169015
H       1.3801336485       5.4137914679       3.0777169015
H       2.4781400906       -2.5640309126       1.5051062264
H       -1.8321810905       6.7546293526       1.5051062264
H       1.8688702488       -2.4545579514       -0.1587103128
H       -1.2229112487       6.6451563914       -0.1587103128
H       -0.0259678352       -2.9953874819       1.3416813357
H       0.6719268353       7.1859859219       1.3416813357
H       -0.2251713157       -1.344515465       0.7051902947
H       0.8711303158       5.535113905       0.7051902947
H       0.0357444004       3.5153280391       4.9557827296
H       0.6102145997       0.6752704009       4.9557827296
70
C27H40Si2Zr --> meso(THI)2Zr_Me3SiCCCSiMe3 @ b3lyp/gd3bj/def2svpp
C       -0.6897764943       0.704499741       0.0669469868
C       -0.5574652435       3.1668789075       0.6738686445
C       -1.7370772627       0.4379635095       4.1097395425
C       1.3358967582       -0.3342753057       2.794927813
C       -2.5518628705       0.2967960311       2.9558040556
C       1.3566771188       0.5697111405       3.8955874393
C       -2.9853005305       1.5877396095       2.5571317031
C       1.8509087416       1.8161818265       3.438201203
C       -2.4404106563       2.5368327102       3.4716455764
C       2.1622847268       1.6878621994       2.0486676816
C       -1.6517543192       1.8279956951       4.4187768836
C       1.8527196883       0.3576970669       1.6625456232
C       2.8350807692       2.7708076198       1.2521848437
C       -2.8764006069       3.9762872216       3.5054923019
C       2.7901271915       4.1148485522       1.9943316527
C       -3.7004417537       4.3505149859       2.2635861899
C       3.1134802742       3.9676856363       3.4872755756
C       -4.6793093215       3.2507729253       1.8354316641
C       2.0601594368       3.1014173515       4.1966112224
C       -3.9259579723       1.9670809928       1.4501142417
Zr       -0.378652177       1.4365972957       2.2586029272
H       1.0246147013       -1.3781879906       2.8226804396
H       -1.2762543186       -0.3757472503       4.6673521619
H       -2.8046108672       -0.6376848366       2.454432091
H       1.1124024439       3.6741667544       4.2628678832
H       -3.364032753       2.1273223891       0.5106375876
H       2.3587404664       2.8844346283       5.2374498723
H       -4.6314564245       1.1410421466       1.2556860423
H       3.8907669119       2.4787450155       1.0851010633
H       -3.4945110971       4.1175009375       4.4138958427
H       2.3687007604       2.867901841       0.2576958154
H       -2.0164836685       4.6598611703       3.6126711757
H       4.1102130381       3.5016161357       3.6074819114
H       -5.3850738651       3.0323021438       2.6601617301
H       3.1638899778       4.9606718586       3.9671576723
H       -5.2838062233       3.6025129888       0.9808203284
H       3.4870872108       4.8261736189       1.5184922949
H       -4.2359695904       5.2983609689       2.4475533785
H       1.777401141       4.5409152978       1.8932419564
H       -3.0143823781       4.5294946469       1.4261024673
H       2.0170160252       -0.058756929       0.6733500984
C       -0.6625454097       2.016234477       0.0450341546
Si       -0.2430716822       -0.6989357571       -1.0322821045
Si       -0.7028947285       4.9037917648       0.0700945335
C       1.259137606       -0.3266951208       -2.1317994082
H       2.179359169       -0.1576977377       -1.543663999
H       1.4570387778       -1.1577194846       -2.8348522067
H       1.0768576979       0.5862357328       -2.7282122028
C       -1.7297517324       -1.0210631168       -2.1617015934
H       -1.5330762893       -1.8595804565       -2.8563011764
H       -2.6276750452       -1.2672746783       -1.5666093487
H       -1.96328324       -0.1235839667       -2.7630605476
C       0.0800884576       -2.2685876195       -0.0214297661
H       -0.7235481018       -2.4261183939       0.7211594372
H       0.1051600763       -3.1522232956       -0.6856982234
H       1.0410751277       -2.2359561835       0.5206223282
C       -2.1810201037       5.1537196472       -1.0966732069
H       -2.1750459303       6.1775719302       -1.5160041729
H       -2.106671999       4.4434096545       -1.9406696665
H       -3.1591178104       4.9927354287       -0.6125380731
C       0.8360335137       5.2526365685       -0.9887642423
H       0.7574179976       6.2455527175       -1.4713484683
H       1.7625626216       5.2382010162       -0.3903298321
H       0.9350449125       4.4917400019       -1.7839759454
C       -0.7240858673       6.1924232691       1.4613192142
H       0.0255975989       5.9551236367       2.2376721233
H       -0.466034656       7.1833749885       1.0438468185
H       -1.7049267571       6.2869644633       1.9546072843
H       1.0475015393       0.3492288812       4.9162588595
H       -1.129656741       2.2660249647       5.2708374066
74
C29H42Si2Zr --> meso(EBTHI)Zr_Me3SiCCCSiMe3 @ b3lyp/gd3bj/def2svpp
C       -0.5728354769       0.5353256582       -0.0802973091
C       -0.6725663651       3.0052995947       0.4959299217
C       -2.0556465034       0.1604506221       3.6884427988
C       1.1507815786       -0.2919712809       3.1113708858
C       -2.8803786236       0.4212863856       2.5545931398
C       1.0377928784       0.7866876411       4.0391319937
C       -3.0938251059       1.8160839988       2.4806607288
C       1.5726105662       1.9453300556       3.4032253991
C       -2.3884000737       2.4291442898       3.5648141213
C       2.02707269       1.58105279       2.0997730877
C       -1.7550291105       1.4007527814       4.3223732575
C       1.7672508479       0.1971166273       1.9274652096
C       2.7523569814       2.5202674943       1.1773573067
C       -2.5717976173       3.8761316775       3.9420917814
C       2.6556375984       3.9715978869       1.6697837488
C       -3.3670449276       4.6505899878       2.877968201
C       2.8388239987       4.0863629672       3.1889114809
C       -4.5224930574       3.8363996675       2.2832013178
C       1.7235607229       3.3438154484       3.9436829337
C       -4.0040024148       2.581568938       1.5617350965
Zr       -0.527823202       1.3022583618       2.1048516564
H       0.8471493123       -1.3223467326       3.2990040615
H       -1.7277821037       -0.8232617821       4.0231117871
H       -3.2853675285       -0.3217885666       1.8681980782
H       0.7787034561       3.9129222406       3.83662411
H       -3.4676594395       2.8727505291       0.6421656151
H       1.9383086833       3.3110539219       5.0268890915
H       -4.844417689       1.938726583       1.2478924021
H       3.8157139828       2.2135836285       1.128532447
H       -3.1198050739       3.9094103085       4.904380081
H       2.3529627278       2.4396632853       0.1513621726
H       -1.6067499634       4.3804096119       4.1326317928
H       3.8188935813       3.6608290199       3.4785307897
H       -5.2206071703       3.5370439977       3.0887804975
H       2.8476608905       5.1479165702       3.4918975528
H       -5.0984268867       4.4632147812       1.5797388926
H       3.4014194185       4.5938216999       1.1452710531
H       -3.7424327556       5.5918526981       3.3156492905
H       1.6624506475       4.3660939678       1.4053328567
H       -2.6911680227       4.9371409127       2.0605735817
H       2.0371277845       -0.3888007939       1.0547052157
C       -0.8601165222       1.5873736035       5.5195573076
C       0.4122776163       0.7193100936       5.4095782029
H       -0.5783794083       2.6509027817       5.5947255064
H       -1.3968648882       1.3446131842       6.4564843804
H       0.1617127254       -0.3326885187       5.6271923971
H       1.1392726686       1.0295064889       6.1827978275
C       -0.6435122234       1.8476792391       -0.1260497333
Si       0.1585515076       -0.7969414799       -1.1185874738
Si       -0.8844787518       4.749902427       -0.0578440656
C       1.8620470877       -0.3392864093       -1.8238412635
H       2.6253325042       -0.1911514042       -1.0394915678
H       2.2326133347       -1.1231062945       -2.5112312216
H       1.7899967652       0.6050456167       -2.3945236147
C       -1.0091799809       -1.0826039292       -2.582858733
H       -0.6348813234       -1.887573453       -3.2432736189
H       -2.0183983385       -1.3640274338       -2.2321261752
H       -1.1086216197       -0.1617651734       -3.1861204752
C       0.2671962355       -2.4096930962       -0.1309719951
H       -0.7282505968       -2.6728767963       0.2716606565
H       0.6023194094       -3.2418534465       -0.7774892886
H       0.9658650363       -2.3473783672       0.7217124847
C       -2.5824793416       5.1487047689       -0.8100312709
H       -2.5550156921       6.1467296023       -1.287675978
H       -2.8370260239       4.4078261451       -1.5896169464
H       -3.4014667853       5.1547679094       -0.071800635
C       0.3833446527       5.0191699178       -1.4436641577
H       0.3463717294       6.0579025067       -1.8235293495
H       1.4087522347       4.8202671358       -1.0843890175
H       0.1842223166       4.3356298648       -2.2891502254
C       -0.4871637234       5.9846966354       1.3397598356
H       0.515606134       6.423978301       1.1912409626
H       -1.2123399486       6.8181293757       1.3619854277
H       -0.4922564357       5.5070097998       2.3343167907
50
C19H28Si2Zr -->  Cp2Zr_Me3SiCCCSiMe3  @ b3lyp/gd3bj/def2svpp
H       -1.2141376207       -0.2182998905       -0.0000621029
C       -2.1332075468       -0.2707901835       0.5818720425
C       -2.2840231176       -0.8752451635       1.8681890739
H       -3.6027497555       0.7703317298       -0.7300827538
H       -1.4930713742       -1.3550559127       2.4457503171
C       -3.6314293935       -0.7066592763       2.2758632023
H       -4.0641181393       -1.0526583771       3.2141036387
C       -4.3311989527       -0.0436603482       1.2353150129
H       -5.3825712321       0.2377778065       1.2454613226
C       -3.3921872775       0.2457700455       0.1984611081
H       -1.8561479879       -4.8651200665       1.2454613226
C       -2.9075202673       -4.5836819118       1.2353150129
C       -3.8465319425       -4.8731123055       0.1984611081
H       -3.1746010807       -3.5746838829       3.2141036387
H       -3.6359694645       -5.3976739898       -0.7300827538
C       -5.1055116732       -4.3565520765       0.5818720425
H       -6.0245815993       -4.4090423695       -0.0000621029
C       -4.9546961024       -3.7520970965       1.8681890739
H       -5.7456478458       -3.2722863473       2.4457503171
C       -3.6072898265       -3.9206829837       2.2758632023
C       -4.7295309222       -1.7025941811       -1.665859085
C       -2.5091882978       -2.9247480789       -1.665859085
C       -3.61935961       -2.31367113       -2.0201934283
Si       -5.7927640798       -0.4202647565       -2.4688269399
Si       -1.4459551402       -4.2070775035       -2.4688269399
C       -0.2190897667       -3.2900873574       -3.5821223965
H       0.4470695355       -3.9978398551       -4.110613538
H       0.4102762744       -2.6008302769       -2.9904524812
H       -0.753531415       -2.6889405551       -4.3399204883
C       -0.4603673215       -5.2106939105       -1.2027740227
H       0.3291683348       -5.7892972488       -1.7173055053
H       -1.0908175032       -5.9311588592       -0.6533783085
H       0.0319784493       -4.5506625771       -0.4657197987
C       -2.4727395669       -5.3868027853       -3.5402312107
H       -1.8256701745       -6.1055157495       -4.0772460556
H       -3.0504054214       -4.8196728351       -4.292822271
H       -3.1945787685       -5.9689149099       -2.9385601441
C       -4.7659796531       0.7594605253       -3.5402312107
H       -4.0441404515       1.3415726499       -2.9385601441
H       -5.4130490455       1.4781734895       -4.0772460556
H       -4.1883137986       0.1923305751       -4.292822271
C       -6.7783518985       0.5833516505       -1.2027740227
H       -6.1479017168       1.3038165992       -0.6533783085
H       -7.2706976693       -0.0766796829       -0.4657197987
H       -7.5678875548       1.1619549888       -1.7173055053
C       -7.0196294533       -1.3372549026       -3.5821223965
H       -6.485187805       -1.9384017049       -4.3399204883
H       -7.6857887555       -0.6295024049       -4.110613538
H       -7.6489954944       -2.0265119831       -2.9904524812
Zr       -3.61935961       -2.31367113       0.2696527925
54
C21H30Si2Zr  -->  E(Cp)2Zr_Me3SiCCCSiMe3 @ b3lyp/gd3bj/def2svpp
C       0.6120822033       1.0691452438       -0.2225506837
C       -1.5984652205       1.0653820444       1.0104771694
C       -0.4925631786       0.7075276432       0.3939889462
C       2.7761120145       1.7393560225       -2.3031650111
C       -3.7647726031       1.7283037222       3.0910662891
C       0.7683096947       -0.5495820162       -2.8694336902
C       -1.7489423964       -0.5535045024       3.6575961444
C       2.8898938203       -0.853566957       -0.6640377865
C       -3.8695138198       -0.8652365066       1.4523124192
C       0.9579796796       4.5227869003       1.7908898658
C       -1.9564169155       4.5174799693       -1.0035106103
C       0.908776605       3.2882979383       2.5058702306
C       -1.9028832435       3.2830607267       -1.7183006315
C       -0.4163198306       3.1113332906       2.9633735792
C       -0.5771703191       3.1106664366       -2.1757624312
C       -1.1924898836       4.2250103644       2.5210471902
C       0.1950928053       4.2271173634       -1.7335895734
C       -0.3311480008       5.1194798242       1.8227692006
C       -0.6693839511       5.1186744451       -1.0354614646
Si       1.7268654485       0.3728476214       -1.5178761071
Si       -2.7107655695       0.3653699005       2.3059380254
Zr       -0.4965645846       2.9961963943       0.3938168598
C       -0.2796936241       6.400234499       -0.3451271517
C       -0.7253290719       6.399563324       1.1322450613
H       -4.5747205566       1.2833269942       3.6982844957
H       3.5876163055       1.2971358958       -2.910318941
H       -3.1787402712       2.3875507501       3.7546735353
H       2.1877858878       2.396468522       -2.9668603036
H       -4.2320579123       2.3579720155       2.3119721886
H       3.2411847733       2.3707505405       -1.5241439285
H       -4.5699033592       -1.3224960602       2.1764653229
H       3.5918969759       -1.308480917       -1.3881056264
H       -4.4638479156       -0.366137383       0.665738913
H       3.4824588148       -0.3522703087       0.1224731298
H       -3.2924433182       -1.6766328152       0.9726854602
H       2.3156571295       -1.6669061208       -0.1843004237
H       -2.4355165263       -1.0174263306       4.3905654208
H       1.4565283206       -1.0111953318       -3.6023183211
H       -1.1334779613       -1.356337971       3.2120274267
H       0.1556506008       -1.3545064634       -2.4237713635
H       -1.067095066       0.1161093346       4.2127005873
H       0.0841357404       0.1175604485       -3.4246513598
H       -1.8211139124       6.5146629943       1.1917389292
H       0.8156809852       6.519166159       -0.4046382291
H       -0.2921297291       7.2732000686       1.6533917936
H       -0.7159527737       7.2722696422       -0.8664037795
H       -2.8434497695       4.9361179441       -0.5259200244
H       1.8435345797       4.9444513212       1.313219112
H       -2.7329041779       2.5957989023       -1.8765943654
H       1.7411995701       2.6039689099       2.6642567763
H       -0.7735508711       2.271515721       3.5528298606
H       -2.2510529521       4.3907577291       2.7215900227
H       1.2530730072       4.3965365819       -1.934140286
H       -0.2169945869       2.2720145951       -2.7650873125
57
C21H32Si3Zr  -->  Me2Si(Cp)2Zr_Me3SiCCCSiMe3 @ b3lyp/gd3bj/def2svpp
C       -1.1755040559       -0.5723077309       -0.0341742156
C       1.2402576629       -0.4762788256       0.7057578817
C       0.0476056548       -0.8865073856       0.3330759646
C       -3.8501828106       0.040108702       -1.3955814081
C       3.8539883604       0.3383487823       2.0795575088
C       -3.357517303       -2.6494379265       -0.0008464828
C       3.5893427559       -2.3617225773       0.6439726148
C       -1.9423183561       -2.0565740716       -2.6614077886
C       2.129202936       -1.9303711704       3.3112601772
C       -1.1851396338       2.7216774328       -1.5059214313
C       0.9732060894       2.7842371396       2.2271400355
C       -0.6555536647       1.584500217       -2.1783703555
C       0.5410186896       1.5965390291       2.8817563604
C       0.7560058425       1.6424211253       -2.1022457894
C       -0.8704027521       1.5369062668       2.8048623098
C       1.0974505551       2.8297951207       -1.3969225916
C       -1.3104112345       2.701935907       2.1170803929
C       -0.0951516716       3.5271536083       -1.0363928814
C       -0.1805840321       3.502349947       1.7685545865
Si       -2.5481605733       -1.2868163342       -1.0372804398
Si       2.6681890033       -1.0878274813       1.69974818
Zr       -0.0486276399       1.4021642054       0.3500807508
H       4.7894922878       -0.0451626394       2.5272740374
H       -4.7506808945       -0.4139579612       -1.8490381332
H       4.1179440926       0.8752128736       1.1499172123
H       -4.157191133       0.538944294       -0.4580136682
H       3.4265343452       1.0738658387       2.78304919
H       -3.4869347655       0.8193913922       -2.0879538166
H       3.0008080445       -2.3418840353       3.8543545659
H       -2.7769125509       -2.5318745099       -3.2105284589
H       1.6038054701       -1.2385242237       3.9939029257
H       -1.4781331709       -1.3126501587       -3.3335740599
H       1.439580881       -2.7661569081       3.0925790905
H       -1.1843600083       -2.834426916       -2.4555502193
H       4.472164026       -2.7600562209       1.178732362
H       -4.2043059141       -3.1126564805       -0.5415752136
H       2.9281514854       -3.2107853824       0.3921423911
H       -2.6268679781       -3.4434710676       0.2382420601
H       3.9344970123       -1.9121865259       -0.3045334776
H       -3.7381536265       -2.2448186073       0.9542861476
H       2.0100664952       3.1076824928       2.1238595483
H       -2.2453893442       2.9552080009       -1.3977519497
H       1.1763025187       0.8636058029       3.3715742352
H       -1.2276661474       0.8082725584       -2.6792241112
H       1.4520427659       0.9069897649       -2.504547251
H       2.1139707017       3.1461746635       -1.1537942674
H       -2.3499387527       2.9354192821       1.8775424933
H       -1.5021817572       0.7396080049       3.1951705913
Si       -0.1903126899       4.7651977898       0.3755309574
C       -1.7984961699       5.7381210744       0.3353353759
H       -1.9020553072       6.3670083784       1.2380208808
H       -1.8358282342       6.397827135       -0.5504204167
H       -2.6739998386       5.0660411112       0.2903420995
C       1.3306672097       5.8688195138       0.431406939
H       1.3802209679       6.517983153       -0.4614651713
H       1.3129753543       6.5157792438       1.3271456498
H       2.2596617526       5.2722465785       0.4666103129
127
C51H72Si2Zr2  --> rac(EBTHI)ZrCCCZr(EBTHI)rac_inin @ b3lyp/gd3bj/def2svpp
C       -1.0709012879       0.7983588325       -0.0788897187
C       0.0571445651       1.4240042156       -0.3714844671
C       -2.8667799592       -0.5432961302       2.2036942751
C       2.6280893044       4.898994715       -0.974542938
C       -0.9352269268       1.6658641922       2.9233389982
C       0.2390701017       4.6416483439       0.8572048074
C       0.0923752608       -1.1198994859       2.0183950495
C       -0.0746357179       4.3818753121       -2.2204594168
C       -3.8471157815       -1.70052724       -0.8701490354
C       -4.3021322588       1.5297806316       -3.144082747
C       -2.4857617937       -2.1266364926       -0.8240124361
C       -3.4131309234       2.5464998258       -2.6958825517
C       -2.0357980932       -2.3041068791       -2.1522721167
C       -3.622345939       2.7360267411       -1.3082413972
C       -3.1050245062       -1.9591651196       -3.0276315664
C       -4.6324288436       1.8142873177       -0.8954496404
C       -4.2387817742       -1.62072131       -2.2393542235
C       -5.0754770393       1.0892787054       -2.0372257401
C       -5.270735495       1.8581838813       0.4676841173
C       -3.0342610599       -2.1331202751       -4.5218850175
C       -4.4712287225       2.7346653776       1.4426100362
C       -1.6156700155       -2.5003689148       -4.9966094218
C       -4.0041341334       4.0399508705       0.788992458
C       -0.9285882609       -3.4915916       -4.0483241569
C       -3.040689999       3.7593736255       -0.3734116681
C       -0.7445054939       -2.888988835       -2.6464255496
Si       -1.2004705591       0.2307593946       1.7066246995
Si       1.0065760693       3.9326958962       -0.7297934411
Zr       -2.6348036249       0.3004104515       -1.6873105528
C       -6.1286352348       0.0157034971       -2.0550544618
C       -5.6011068774       -1.2455887593       -2.7575977039
H       2.4517717937       5.9476025996       -0.6695997804
H       -2.9472526611       -1.5995135205       1.8988365731
H       3.4663461592       4.5197875127       -0.3704241838
H       -2.9415718957       -0.5162053336       3.3070295426
H       2.951538455       4.9174175583       -2.0281356782
H       -3.7418113867       -0.0085877163       1.803870141
H       -0.2906798388       5.465931075       -2.2588083684
H       0.1245338433       -1.4190663436       3.0827210978
H       0.4258183966       4.0992837084       -3.1640980928
H       -0.1306420768       -2.0194499466       1.4168685865
H       -1.0288519813       3.8380595164       -2.1812540603
H       1.0920902106       -0.7703046637       1.7248532275
H       -0.0919763058       5.6843071791       0.692201828
H       -0.7596794663       1.277454825       3.9442533899
H       -0.6282920473       4.0583680837       1.2015157233
H       -0.0782795107       2.298408241       2.6465423052
H       0.9748742936       4.6511614313       1.6805822885
H       -1.8248635873       2.3188707585       2.962779286
H       -5.5373786659       -1.0652295432       -3.8438674614
H       -6.4155325292       -0.2285980965       -1.0185311286
H       -6.3128838977       -2.0824726049       -2.625415906
H       -7.0485893113       0.3740577228       -2.5538679676
H       -4.3772617228       1.1589946717       -4.1665541001
H       -4.4931578509       -1.5284807109       -0.010567099
H       -2.7167810316       3.0980906578       -3.3240671988
H       -1.9031216699       -2.3374879149       0.0689328425
H       -2.0879097671       3.3876360316       0.0341061037
H       0.0489350968       -2.1269413655       -2.6775379547
H       -2.8101735389       4.6902333407       -0.9169603697
H       -0.3875965232       -3.6555632654       -1.936538782
H       -6.289520218       2.2789927669       0.3550389995
H       -3.7355647424       -2.9404998655       -4.8112228045
H       -5.414199934       0.8464569164       0.8875204195
H       -3.3850686884       -1.2269166379       -5.0481673591
H       -4.8824916138       4.6048579687       0.4210161864
H       -1.5356208882       -4.4150906199       -3.9793122848
H       -3.501963657       4.6787027118       1.5368595106
H       0.0547532417       -3.7850006636       -4.4568863671
H       -5.0826118582       2.9436829879       2.3378043631
H       -1.6704351469       -2.9212827493       -6.0158724019
H       -3.5824397697       2.1824991831       1.7880587211
H       -0.9986177555       -1.588334844       -5.064846603
C       -1.2125304278       0.6036396593       -3.4097569545
H       -0.4536686567       -0.1909166269       -3.3573332431
H       -1.6353088927       0.6242603289       -4.4301611129
H       -0.6984117664       1.5650044095       -3.2227124743
Zr       3.1247835344       0.9471021181       -1.1496768419
C       4.4479314078       2.4780995164       -2.5804136909
C       3.2026499506       2.4093260369       -3.2743607054
C       3.5765325913       0.7997228715       1.4626972321
C       4.6114943367       1.6159999791       0.9124100552
C       5.1134705423       1.2269528231       -2.7423759966
C       5.4126959292       0.81129998       0.0544325551
C       2.0896796374       -1.0073603232       -1.5859760168
H       4.8491218906       3.3530700233       -2.0711653246
C       3.0944769775       1.1256984049       -3.8564165694
H       2.4813171999       3.2138411492       -3.3915300769
C       3.7150324688       -0.4960302927       0.9085329916
C       2.6374588897       1.3026254235       2.5232132287
C       4.9150975195       3.001508446       1.418089746
C       4.2564591175       0.383018155       -3.5003564119
C       6.4728394188       0.8635984491       -2.2082588997
C       4.8403655008       -0.4884568949       0.0376174945
C       6.6100275541       1.2693720697       -0.7320416694
H       1.484360391       -0.8674161405       -2.4936716459
H       2.7185654867       -1.9065913258       -1.7135717275
H       1.3912642368       -1.1829966916       -0.7463725453
C       2.0629342208       0.6015036216       -4.8128912753
H       3.0917387466       -1.360580623       1.1272049142
C       3.2576810216       2.4878489987       3.2773350707
H       1.6952191843       1.6295045722       2.0569393088
H       2.3787043002       0.4920419108       3.2239858608
C       3.7827868794       3.5460993085       2.3008384708
H       5.8470377633       2.951206298       2.0152918064
H       5.1314397093       3.7026441273       0.5922288556
C       4.5486108222       -0.9944869853       -4.0343876953
H       6.6214613573       -0.2247126979       -2.3085917361
H       7.2690641125       1.3402065978       -2.8110421239
H       5.2017365722       -1.3404621805       -0.5386291493
H       6.6973843819       2.3660659277       -0.6545281104
H       7.5431951149       0.8544011866       -0.3071328076
C       2.6521534479       -0.5269885546       -5.6741030683
H       1.178584852       0.2271934692       -4.2752641255
H       1.6931420669       1.4246222336       -5.4490466525
H       4.0869093576       2.132329865       3.9192239445
H       2.5015347604       2.9337085517       3.9473610427
H       4.1362488074       4.4386978788       2.8459825119
H       2.9463609045       3.8750383644       1.663367033
C       3.3536905136       -1.5819473744       -4.8087937518
H       5.4231838391       -0.9264269075       -4.7110628141
H       4.8480839873       -1.6835695888       -3.2240004827
H       3.376488725       -0.103679771       -6.3967716169
H       1.8479877099       -0.9987022121       -6.2663691469
H       3.7033021988       -2.4204726453       -5.4362601417
H       2.621484542       -2.0031574018       -4.099098487
C       1.1816757309       2.0647139647       -0.6444366364
127
C51H72Si2Zr2  --> rac(EBTHI)ZrCCCZr(EBTHI)rac_inout @ b3lyp/gd3bj/def2svpp
C       -0.4968532928       -0.4973561747       0.6798776708
C       0.1434495451       -0.2259776173       -0.4439954771
C       -2.2096112583       -2.8846339992       1.684842362
C       1.9694053731       -1.3963870061       -4.1518187618
C       -2.3705615061       -2.0586909418       -1.2548433201
C       0.875293261       -3.0699614022       -1.9534046811
C       -3.6697537764       -0.3480295451       0.9081518097
C       3.4729497532       -1.5825850739       -1.4776629617
C       -0.6110501458       0.1291864716       4.7385456075
C       3.0335844452       0.3332767456       2.9968266989
C       -1.6871908708       0.3633347224       3.8400440221
C       2.8389293847       -0.5517963474       1.8960861427
C       -1.605706601       1.7066470003       3.3905656407
C       2.1779032842       -1.7126408521       2.3725564573
C       -0.4680980805       2.2991217247       4.0064645332
C       1.9424115722       -1.5296033269       3.7671511569
C       0.163329092       1.3237145713       4.8328954844
C       2.4809934778       -0.2661658643       4.1588068114
C       1.4655463658       -2.6460609774       4.6579274882
C       -0.1750129983       3.7741590579       3.9490827427
C       0.7872614117       -3.758948254       3.8515841991
C       -1.0628121756       4.513231052       2.9322507565
C       1.630412145       -4.1527706839       2.6335828968
C       -2.50332326       3.9887900384       2.9313098098
C       1.800724948       -2.9820494193       1.6533698998
C       -2.5578127283       2.5038014529       2.5394031754
Si       -2.1336392647       -1.3989529734       0.5083227387
Si       1.7412291806       -1.4126074802       -2.2660673006
Zr       0.5491764456       0.329796611       2.549692953
C       2.383353817       0.3175973862       5.5466847701
C       1.4389360075       1.537245018       5.6100049426
H       2.7008395435       -2.1834617273       -4.4154965435
H       -3.1834818594       -3.4000182587       1.5865366321
H       1.0170857844       -1.6480757324       -4.6486012702
H       -1.4171293755       -3.6184923608       1.4554372948
H       2.3288691878       -0.4473647652       -4.5766895459
H       -2.0941070159       -2.5817965354       2.7406594508
H       4.1530175005       -2.0964728684       -2.182488499
H       -4.5653821626       -0.9074673022       0.5785805312
H       3.9392264761       -0.6248107133       -1.2006852597
H       -3.7857787948       -0.1484452767       1.9849747504
H       3.4223482738       -2.1972864394       -0.5649498276
H       -3.674448188       0.6243958011       0.3905369819
H       1.5806047994       -3.8980814462       -2.1561086578
H       -3.443422138       -2.1280481296       -1.509193778
H       0.5204657789       -3.1698601495       -0.9156399913
H       -1.87950565       -1.4059682868       -1.9960757637
H       0.0073135553       -3.1920022057       -2.6228910128
H       -1.9320314738       -3.0649635842       -1.3591231938
H       1.9571399069       2.416660797       5.1905584477
H       2.0179846454       -0.4644348523       6.232468621
H       1.222392764       1.7862645238       6.667212731
H       3.3818241873       0.60929235       5.9188788704
H       3.5274677112       1.3027136205       2.9501508422
H       -0.4369209931       -0.7955659133       5.2825299019
H       3.1507284342       -0.3678792025       0.8718080585
H       -2.4620507442       -0.3552929169       3.5832551054
H       0.8610909189       -2.8248341714       1.0992176222
H       -2.3064277412       2.4068124353       1.4698695109
H       2.5602368883       -3.2340319227       0.8968083023
H       -3.5830242155       2.114787031       2.64839912
H       2.3491883271       -3.0649998246       5.1797808603
H       -0.3617357305       4.1893253598       4.9592813719
H       0.7947104014       -2.2894363961       5.4575445592
H       0.8896215626       3.9704451932       3.7363517679
H       2.624815195       -4.4937846018       2.9812605934
H       -2.9445054397       4.1198627507       3.9383193617
H       1.1682019716       -5.0066323724       2.1077535522
H       -3.1197154457       4.5793249307       2.2310241415
H       0.6148017571       -4.6360048769       4.4997401484
H       -1.0485886986       5.5946647468       3.154277955
H       -0.2040930604       -3.4136885976       3.5109905066
H       -0.6440896811       4.3974484395       1.9179602777
C       1.2395827288       2.2187471986       1.5131338082
H       0.3376404027       2.7447944856       1.1644554116
H       1.8706545962       2.9320715186       2.0699230377
H       1.7928934901       1.8752145425       0.6251881853
Zr       0.1657823356       1.9152303205       -2.8656225868
C       -0.9734983721       3.3639818778       -1.2267532629
C       -1.6990762652       2.1420513945       -1.15150668
C       2.7602282472       2.2755174137       -3.528068585
C       2.3819812952       3.3225202494       -2.6327411129
C       -1.2952612707       3.9961844435       -2.4618215553
C       1.405256971       4.1313630267       -3.2763434477
C       -0.6392779239       0.8254025438       -4.6994214535
H       -0.3180228369       3.7660501568       -0.4568416267
C       -2.4590208659       2.0060222953       -2.3383543079
H       -1.6645537935       1.4395418912       -0.3263880219
C       1.9685241695       2.4022488326       -4.694881948
C       3.9577611794       1.3937269489       -3.2912773734
C       3.0922468032       3.5774695709       -1.3312508587
C       -2.1924493499       3.1428416694       -3.1568933612
C       -0.7603658848       5.3205711667       -2.9303531949
C       1.1313804176       3.5394821122       -4.541662155
C       0.7612420953       5.3734369003       -2.7245229312
H       -1.4313943453       0.1071037466       -4.4193790949
H       -1.0523571464       1.5167038343       -5.4567420035
H       0.1681047887       0.2567928273       -5.1871348894
C       -3.5039668757       0.9874289738       -2.7028637919
H       2.0195507262       1.7662319076       -5.577249359
C       4.8435319184       1.9531986929       -2.1663563289
H       3.6565407548       0.3715786191       -3.032930538
H       4.5364331453       1.306403996       -4.2279727506
C       3.9995006375       2.3954494856       -0.9654024688
H       3.7094115876       4.4920275802       -1.4357799737
H       2.3808494002       3.7776006258       -0.5118716617
C       -2.9261503817       3.4318181101       -4.4389683723
H       -0.9998311855       5.4588502699       -3.9979267248
H       -1.2510043227       6.1533768973       -2.3921234403
H       0.4159720503       3.9033498939       -5.2791081019
H       0.9895065988       5.4562417687       -1.6486180082
H       1.1842492799       6.2778287307       -3.2010626514
C       -4.5365578492       1.6147136228       -3.6530656904
H       -3.0523761139       0.1086092812       -3.193752223
H       -3.9935987209       0.6068019216       -1.792703223
H       5.4223468086       2.8194018032       -2.5407410111
H       5.5784236244       1.1879286786       -1.8614184464
H       4.6442636012       2.6697399201       -0.1123200827
H       3.3725397333       1.5480026813       -0.6354998911
C       -3.8525399783       2.2741112066       -4.8570995836
H       -3.5309797891       4.3471918553       -4.2868009852
H       -2.2246875174       3.6700634642       -5.2594248383
H       -5.1314389292       2.3699783416       -3.1035648127
H       -5.2437215877       0.8402867624       -3.9985656763
H       -4.6075330756       2.6511215265       -5.5689601076
H       -3.2682451471       1.506998482       -5.3925059062
C       0.7447084077       0.0462541115       -1.5895342479
127
C51H72Si2Zr2  --> rac(EBTHI)ZrCCCZr(EBTHI)rac_outout @ b3lyp/gd3bj/def2svpp
C       -0.2871820116       0.5181266801       -0.0495276451
C       0.711281735       1.2940133791       -0.4312228722
C       -1.7716426711       1.2969297154       2.5638769284
C       3.3302621945       4.2448405231       0.7216070903
C       1.292493051       0.7557600798       2.6601122913
C       0.3986897852       3.8995512135       1.3777702001
C       -0.7055608188       -1.4773877081       2.4843214078
C       1.0941055887       5.2775136132       -1.1219554612
C       -1.2000847327       0.0498489285       -3.9414690304
C       -3.694817113       -1.9599949495       -1.5405948627
C       -0.5536047018       1.1343255311       -3.2916283025
C       -2.8753726739       -2.2642458779       -0.4139785021
C       -1.5480378923       2.0663244536       -2.8991076436
C       -1.6338861955       -2.7529481881       -0.8901703335
C       -2.8106384009       1.5609245218       -3.3101066759
C       -1.6740510181       -2.7209118062       -2.316334589
C       -2.6057059289       0.301155222       -3.9437289266
C       -2.9622709327       -2.2562566838       -2.7179774928
C       -0.6540480878       -3.4153656615       -3.1867438166
C       -4.0734436795       2.3776256078       -3.2714383752
C       0.5251754658       -3.9999040433       -2.3868006472
C       -3.9131495389       3.6683646701       -2.4480936062
C       0.0983233052       -4.537631366       -1.0178439635
C       -2.5507859218       4.3351678652       -2.6757409172
C       -0.5071183193       -3.4223343054       -0.1519599783
C       -1.3956184345       3.4127216883       -2.2597565678
Si       -0.3553941638       0.2687304261       1.8274827438
Si       1.6510697136       3.7950318927       -0.0377446687
Zr       -1.8933694152       -0.1759764674       -1.5649031297
C       -3.4104730879       -2.0763957196       -4.1458618983
C       -3.688878623       -0.5984018377       -4.4786702198
H       3.2801451406       5.2633461895       1.1499010841
H       -1.6423333898       1.3727923139       3.6600590664
H       3.5767093265       3.544334564       1.5383399673
H       -1.8226166427       2.3174551467       2.1538953361
H       4.1635305821       4.2208927796       -0.0000608973
H       -2.7445196878       0.8124346377       2.373919438
H       1.6943123852       6.1642555618       -0.8438858596
H       -0.8266796766       -1.3771895222       3.5800776152
H       1.1720432068       5.1520816792       -2.2094490214
H       -1.6317874025       -1.9225805205       2.0903659357
H       0.0398949719       5.5137502067       -0.8946459792
H       0.1221934408       -2.1827660059       2.3100414345
H       0.3832922628       4.9406804743       1.7520092843
H       1.788215997       -0.1428013557       3.0676921933
H       -0.6160407867       3.6580091669       1.0193903645
H       1.9931723702       1.2406218865       1.9599274397
H       0.6279381259       3.2378178356       2.2252628809
H       1.1218069257       1.4446729405       3.5066007931
H       -4.6506149932       -0.2976649321       -4.0288367255
H       -2.6242850973       -2.4621330309       -4.8156738829
H       -3.8078442859       -0.4718817519       -5.5722435902
H       -4.3131836435       -2.6801490152       -4.3503318581
H       -4.7151720464       -1.5806746499       -1.4992156473
H       -0.7040548567       -0.8162257604       -4.3750594817
H       -3.1766401163       -2.1802047874       0.6288196289
H       0.5133062696       1.241010008       -3.1090290499
H       0.2823201595       -2.6966256858       0.0972171852
H       -1.3717820785       3.3180594926       -1.159374572
H       -0.8709363691       -3.8287074395       0.8041877447
H       -0.4334268866       3.8486639612       -2.5510762247
H       -1.1775850896       -4.2370085681       -3.7128354375
H       -4.3279596353       2.6432073238       -4.3168604435
H       -0.2641332963       -2.7578820601       -3.9843757198
H       -4.9283596943       1.7896020857       -2.8951511584
H       -0.6442773621       -5.3491537856       -1.1442674294
H       -2.4413962797       4.5951098416       -3.7466241629
H       0.9696674683       -4.9762845294       -0.4994264461
H       -2.4925952856       5.2824329791       -2.1110067971
H       1.0036175203       -4.7976089536       -2.9816243974
H       -4.7288629658       4.3668126798       -2.7046858561
H       1.2910990432       -3.2229635346       -2.2341156653
H       -4.0221831613       3.4367851486       -1.3754741007
C       -3.5899446789       0.8400923272       -0.4378262918
H       -3.2689208815       1.8593758305       -0.1585971688
H       -4.5594292563       0.9086839325       -0.9618065588
H       -3.7591424384       0.2766669364       0.4977489769
Zr       3.6396945564       0.9696343936       -1.6222742147
C       2.7164586395       -0.951704532       -2.8983445724
C       2.1110314379       -1.0641057814       -1.6179523614
C       4.4071439779       3.1914380703       -2.9252570483
C       4.0206702569       2.211966463       -3.8927042482
C       4.0906919143       -1.3069541785       -2.7669874195
C       4.9550825707       1.141644415       -3.8398296954
C       4.8911804885       1.0587366173       0.2794217275
H       2.2003553581       -0.7055127526       -3.8266854494
C       3.1007138701       -1.4577001854       -0.6879442864
H       1.0681497566       -0.8913499754       -1.3830153137
C       5.5227576939       2.6819408126       -2.2207152965
C       3.8495288282       4.5883561347       -2.9102444156
C       2.9105310712       2.4377865288       -4.8839477745
C       4.3301486901       -1.5922127306       -1.396526278
C       5.0960726327       -1.3467531017       -3.8821739885
C       5.8581619393       1.418190689       -2.7768307638
C       4.9798021635       -0.0708368489       -4.7282378155
H       4.3608398898       0.5937392124       1.1291335928
H       5.8831180232       0.5799532262       0.1825711598
H       5.0618915951       2.1175645915       0.5378176456
C       2.9680755509       -1.8361761303       0.7593185054
H       6.0621741222       3.1889784765       -1.4219001799
C       2.9935946833       4.8558882747       -4.1605272097
H       3.2565446865       4.7729034039       -2.0074549183
H       4.6870969275       5.30732337       -2.8662829902
C       2.0815275337       3.6676077253       -4.4923937893
H       3.3482963283       2.5956432157       -5.8894737744
H       2.2586877629       1.5499612084       -4.973824879
C       5.5844480521       -2.1514624479       -0.7804752579
H       6.1119838869       -1.42697745       -3.4607517245
H       4.9485515803       -2.2445135476       -4.5116743499
H       6.681513623       0.7815228381       -2.4529980169
H       4.0559367537       -0.103465758       -5.3295780057
H       5.8156992251       -0.0063374093       -5.449623374
C       4.0458604731       -2.8667482746       1.1300618861
H       3.0710507168       -0.9528668001       1.4094019562
H       1.9628692787       -2.2389356345       0.954988429
H       3.6555526129       5.0468668327       -5.0270003478
H       2.3985549446       5.7732341884       -4.0128459938
H       1.3866256004       3.9264887177       -5.309693423
H       1.4630870117       3.4199633177       -3.6118380516
C       5.4439282018       -2.3711160854       0.7382491352
H       5.8006678841       -3.1203776883       -1.2717079445
H       6.4582807988       -1.5078992485       -0.9895163972
H       3.8309636748       -3.8236326507       0.6152135191
H       4.0093453443       -3.0715523097       2.2144001054
H       6.2128056966       -3.0886812858       1.0739545163
H       5.6418256709       -1.4247646347       1.268373046
C       1.7392484719       2.0516249605       -0.7816544058
127
C51H72Si2Zr2  --> meso(EBTHI)ZrCCCZr(EBTHI)meso_inin @ b3lyp/gd3bj/def2svpp
C       -0.7002841092       -0.2980562242       -0.0206770104
C       1.2018064426       -0.5033922173       1.7908819509
C       0.252050527       -0.4114291624       0.8828352767
C       0.0081159479       0.3542822489       -2.993335624
C       0.4409649709       -0.6443692901       4.811865899
H       -0.8506593783       -0.0898894592       -3.5260174149
H       -0.3297917636       -1.3748936156       4.5145641299
H       0.7808326178       -0.4276110903       -2.9069813094
H       0.0294149967       -0.034246113       5.637581514
H       0.4139651167       1.1613870879       -3.6315518584
H       1.2963054316       -1.2140151383       5.2155851955
C       -2.1263890587       1.9946720682       -1.6139086216
C       2.5782435368       1.31504553       3.9479317089
H       -2.9020798424       1.3483300339       -2.0601846476
H       3.361798959       0.5828943451       4.2092309084
H       -1.9378168258       2.8227530559       -2.3227351738
H       2.3692746114       1.9140739475       4.8541272724
H       -2.5395620107       2.4329014914       -0.6883803499
H       2.9912443737       1.9968098912       3.1838643024
C       0.7663798658       2.3207527324       -0.7150691789
C       -0.2972744106       1.8479647206       3.1111319131
H       0.3607630589       2.9056489179       0.1299343962
H       -1.2051429603       1.4649034562       2.6184357827
H       1.0375776572       3.0252307718       -1.5227225794
H       0.122638886       2.636155748       2.460563072
H       1.6833490548       1.823263183       -0.3621323878
H       -0.5891380644       2.3139498572       4.0702022744
C       4.1319492271       -0.1323438506       -0.5164881355
C       -3.6497617612       -0.6425110958       2.3159553999
C       4.0170052932       0.5159314989       0.7363404544
C       -3.5319519613       0.333983069       1.2970137594
H       3.4259124532       1.4048992178       0.9429531993
H       -2.9490502453       1.2503763617       1.3526821443
C       4.8329545014       -0.1806993128       1.6689355608
C       -4.3368460462       -0.0776646723       0.1993683824
H       4.9828293878       0.0937481476       2.7114754519
H       -4.4785423238       0.4749725129       -0.727590865
C       5.4642431585       -1.2655056068       0.9915564966
C       -4.9664998903       -1.3109793078       0.5397098319
C       5.0116889451       -1.24333732       -0.357563439
C       -4.528962086       -1.6627311799       1.8469395706
C       3.8903153728       -4.1572256594       2.0051582255
C       -3.331560816       -3.8145662941       -1.1360457319
C       2.4831787329       -4.2240292948       2.220767443
C       -1.9204930146       -3.8202129656       -1.3408251187
C       2.1395406122       -3.2452868582       3.1860024312
C       -1.5726958568       -2.636356661       -2.0372263204
H       1.1398489683       -3.055537435       3.5684080044
H       -0.5693432028       -2.3516314163       -2.3444395301
C       3.3397569256       -2.5918123005       3.5865449333
C       -2.7732800798       -1.9121916581       -2.2859047729
H       3.425918241       -1.7990094129       4.3293116388
H       -2.8575172473       -0.9624935125       -2.8135356811
C       4.429542138       -3.1612647544       2.8683691795
C       -3.8675448752       -2.6433289583       -1.7440863943
Si       -0.5101842473       1.0497760988       -1.298763402
Si       0.9799324831       0.4718447113       3.3668904768
Zr       -2.4601364428       -1.7137813002       0.1854008591
Zr       2.9849530401       -1.7948076347       1.2494251045
C       3.5762535522       0.2763752949       -1.8513358876
H       2.5415746071       -0.0833409227       -1.9713862801
H       3.5215565514       1.3761360948       -1.915869895
C       5.4855545401       -2.0853403975       -1.5125562854
H       5.4261780261       -3.1634712295       -1.2789939631
H       6.560604371       -1.8732726202       -1.676782795
C       4.7062948426       -1.7861053988       -2.8060172487
C       4.4436451496       -0.2859411252       -2.9884452059
H       5.2681382315       -2.1830825162       -3.6696624191
H       3.7395632864       -2.3168294041       -2.786616536
H       3.9484950232       -0.1033562286       -3.9584090787
H       5.4093073441       0.2551143991       -3.0148090591
C       4.6144260447       -5.1204286629       1.1005127619
H       5.616627211       -5.3438375349       1.507523192
H       4.7817289509       -4.6753091497       0.1016001449
C       1.6295778877       -5.3318106934       1.6694810941
H       1.3876952965       -6.0157632986       2.5066980101
H       0.6610048764       -4.9519293951       1.3140097654
C       3.8046884195       -6.417671699       0.9362757833
C       2.3444947597       -6.1258277254       0.5667540387
H       1.8003149069       -7.0690317555       0.383492244
H       2.317733434       -5.5575767224       -0.378794022
H       4.2748905591       -7.054865402       0.1666993642
H       3.833794153       -6.9868444973       1.8852687819
C       -4.9771830327       -2.8048973769       2.7206592957
H       -6.0260458407       -3.0661719363       2.4958764062
H       -4.383421607       -3.7165311534       2.5228591065
C       -3.1317633914       -0.5889259869       3.7264814187
H       -2.0541796565       -0.3693924395       3.7458399528
H       -3.6191586735       0.2647459632       4.236750319
C       -4.8287549641       -2.4271966568       4.204452727
C       -3.4274628517       -1.8809347404       4.5064118661
H       -5.5851068713       -1.660975813       4.462178566
H       -5.0383289476       -3.3085440212       4.8358355292
H       -2.681124396       -2.651124624       4.246702043
H       -3.3166421391       -1.6880357434       5.5876172146
C       -4.0595625091       -4.9661869925       -0.4912711766
H       -5.0487329475       -5.1020563307       -0.9637456396
H       -4.2572822424       -4.7599836269       0.5772879532
C       -1.0642533512       -5.0204556858       -1.0494313615
H       -0.8162293602       -5.4995882513       -2.0170549971
H       -0.0986706069       -4.7265111447       -0.6130388135
C       -1.7828215826       -6.0417737546       -0.1566430586
C       -3.2339647051       -6.258923459       -0.6049986052
H       -1.2297068771       -6.9973388732       -0.1738465566
H       -1.7762765218       -5.6910534266       0.8895990557
H       -3.7062424058       -7.0555919173       -0.0036677846
H       -3.2417935547       -6.6040959762       -1.6567423595
C       -1.5539981479       -3.0774669539       1.7518152176
H       -0.6391396964       -3.5091666072       1.312487444
H       -1.2311811547       -2.41770253       2.577556697
H       -2.1625209187       -3.8962014375       2.1715214696
C       2.1445220748       -2.7859213426       -0.6077932449
H       1.2053682648       -3.2735682777       -0.2932570475
H       1.8710535686       -1.9950371966       -1.3286629105
H       2.7706294215       -3.5318809592       -1.1261195234
C       -5.3169064325       -2.2362753807       -1.7697700278
C       -5.8965164916       -2.0931191115       -0.34871161
C       6.4162855793       -2.2513761895       1.613537241
C       5.8781574393       -2.7615870122       2.9646218761
H       7.4146851016       -1.794913003       1.754576007
H       6.5606520488       -3.0999578959       0.9256299594
H       6.4923505595       -3.6120828562       3.3157474784
H       5.978872414       -1.9717449538       3.7283262514
H       -6.0610762463       -3.0912520239       0.0870525941
H       -6.8897262684       -1.6075687736       -0.3977625977
H       -5.4047631945       -1.2759581316       -2.3059370163
H       -5.9147589147       -2.9678366085       -2.3454840005
127
C51H72Si2Zr2  --> meso(EBTHI)ZrCCCZr(EBTHI)meso_inout @ b3lyp/gd3bj/def2svpp
C       -1.2790791006       0.4416299256       -0.0208581766
C       0.8798530715       0.0654880431       1.4360142734
C       -0.2131827313       0.239318873       0.7242846112
C       -0.4169950232       0.9931063719       -2.9363250612
C       0.4477326379       -0.3642160915       4.4343525868
H       -1.1427490705       0.2683545943       -3.3462409587
H       -0.5006281913       -0.8783661228       4.2016112931
H       0.5334724902       0.4550641448       -2.7736026596
H       0.3555912222       0.0990294256       5.4344758688
H       -0.240543826       1.7675498019       -3.7061234922
H       1.2356828968       -1.1377454721       4.4864298219
C       -2.6160505026       2.7336623475       -1.7427035241
C       2.5562988396       1.6604107765       3.6182184399
H       -3.4039848792       2.0962386424       -2.1795198114
H       3.3290384963       0.8887328716       3.7650657597
H       -2.3720898828       3.5156570645       -2.4859744727
H       2.4261903631       2.187816876       4.5820683454
H       -3.0376114261       3.2381314869       -0.8553670617
H       2.934839411       2.3944464885       2.8860695006
C       0.2300837095       3.0434119051       -0.7242529395
C       -0.345118735       2.349912336       3.1118652036
H       -0.191683726       3.6491333651       0.0982633242
H       -1.2988091398       2.0591926979       2.6453850684
H       0.5261881475       3.7301863578       -1.5385905173
H       0.0624813882       3.1965242395       2.5297841268
H       1.1349814921       2.5480145283       -0.3347247753
H       -0.5494891091       2.7066464898       4.1380960791
C       1.408908003       -3.500083936       0.6020648264
C       -4.0521099706       0.5006260906       2.55603901
C       0.6466747369       -2.5946444503       -0.1739442066
C       -3.841843718       1.4357787593       1.5118202497
H       -0.342021392       -2.2197576438       0.0587372557
H       -3.1221080433       2.2511812014       1.5165597043
C       1.4080818353       -2.2330243088       -1.3143704445
C       -4.7571967418       1.1393585203       0.4652879506
H       1.0803142377       -1.5605706546       -2.1056074625
H       -4.8601589611       1.6909817085       -0.4666772644
C       2.6612803425       -2.9125651504       -1.2501607461
C       -5.5510648118       0.0240043575       0.8616133316
C       2.6583023084       -3.6916484934       -0.0562224316
C       -5.1076088446       -0.3722236609       2.1542200998
C       5.0310403954       -0.5853988218       -0.3416872643
C       -4.4278318478       -2.7495887285       -0.7705221729
C       4.761562281       0.4329025884       0.6195286466
C       -3.0486977836       -3.0119602294       -1.0251442799
C       3.6485495068       1.1811606714       0.1582075999
C       -2.540379039       -1.9417175489       -1.8045703395
H       3.2034277485       2.0419324137       0.6526178479
H       -1.5220497788       -1.8496460778       -2.1759070631
C       3.2474032025       0.6410348804       -1.0958194085
C       -3.6090629636       -1.0340214851       -2.0507325485
H       2.4280499957       1.0024604574       -1.7159882365
H       -3.5506072011       -0.1151275898       -2.6332737778
C       4.1077698256       -0.4458114849       -1.4172907094
C       -4.784322296       -1.5341051267       -1.422685474
Si       -1.0387767883       1.7684673019       -1.3163856911
Si       0.8924669595       0.9139947466       3.1057938437
Zr       -3.1607184778       -0.7638164069       0.3925787475
Zr       2.6005266094       -1.1263866036       0.5473654693
C       1.0084538319       -4.2643164674       1.8339569638
H       1.1550254073       -3.6543472466       2.7441558821
H       -0.0697996048       -4.4941025421       1.7999828136
C       3.6756535494       -4.7041389093       0.3974750748
H       4.6938524512       -4.2757095111       0.415733476
H       3.7076941987       -5.5183262944       -0.3532858537
C       3.3305019557       -5.2973078367       1.7763346747
C       1.8277410793       -5.5612472703       1.9378772007
H       3.8987631334       -6.2327540148       1.9216282432
H       3.6559976423       -4.603660708       2.5692933485
H       1.6329850834       -6.0505872782       2.9082806023
H       1.4927898246       -6.2658411241       1.1519646844
C       6.2115051584       -1.51404891       -0.227574651
H       6.6039630673       -1.753946734       -1.2317499988
H       5.9168934825       -2.479551482       0.2260461153
C       5.6911756265       0.7351659478       1.7640295719
H       6.2071711177       1.6877180725       1.5318726129
H       5.1375354161       0.9172453972       2.6985488853
C       7.3097477322       -0.8751077531       0.6372916637
C       6.7433429064       -0.3673602547       1.9688283648
H       7.5574689716       0.0189535381       2.6067635067
H       6.2912191357       -1.2147887762       2.5123435927
H       8.1156861854       -1.6077796128       0.8195153504
H       7.7629344318       -0.0300579699       0.0840403641
C       -5.6958130982       -1.4028623607       3.0809325101
H       -6.780806992       -1.4984778156       2.9011261175
H       -5.264164111       -2.4040757772       2.8967776879
C       -3.449980751       0.483977923       3.9363120138
H       -2.3492660244       0.4858044774       3.8951586437
H       -3.7298757199       1.4294494147       4.4400766825
C       -5.4282870837       -1.0094012581       4.5435460262
C       -3.9427620315       -0.7075925292       4.7766358149
H       -6.0311848664       -0.1159223397       4.7960479262
H       -5.7614515425       -1.8205868775       5.2146296618
H       -3.3531462637       -1.6060358186       4.526266763
H       -3.7585926359       -0.4999022991       5.845014207
C       -5.3188391793       -3.7276709765       -0.0486931728
H       -6.3343424099       -3.7047199206       -0.4824218979
H       -5.4342965552       -3.4495496831       1.0150632907
C       -2.3981594287       -4.3267173706       -0.6880159058
H       -2.2615034353       -4.8842461229       -1.6355611176
H       -1.384431828       -4.1879571816       -0.2810450412
C       -3.2567932191       -5.1681735976       0.2684739422
C       -4.7369914708       -5.14795279       -0.1311979682
H       -2.8790817391       -6.2055593116       0.2827689971
H       -3.1559209782       -4.7793744139       1.2967468396
H       -5.3191591185       -5.8265798764       0.516780255
H       -4.8411740668       -5.5253896561       -1.1666569502
C       -2.393669195       -2.2012856291       1.9777316801
H       -1.6525577724       -2.9082478855       1.5724182631
H       -1.8692634778       -1.5708097564       2.7199092752
H       -3.1605167904       -2.789144685       2.5101987482
C       3.5752111693       -1.8645936719       2.4681670146
H       3.9193771362       -1.0035363919       3.0678017461
H       2.8258189085       -2.4093535246       3.0711379705
H       4.4411366404       -2.5344149873       2.3210377434
C       -6.1437502764       -0.8850639713       -1.4068120073
C       -6.633582326       -0.6114998941       0.0301369641
C       3.7723741788       -2.7993869825       -2.259637059
C       4.0277678912       -1.3263384866       -2.6371539069
H       -6.9478133071       -1.555589808       0.5017181324
H       -7.531192914       0.0347781358       -0.0002317913
H       -6.0893428156       0.0635089433       -1.9677756565
H       -6.8806254354       -1.5166991229       -1.9381418614
H       4.6907028261       -3.2407164996       -1.8400142384
H       3.5356715993       -3.3846637756       -3.1687141683
H       4.9564867661       -1.2488750628       -3.2331113646
H       3.2131750476       -0.9611241355       -3.2855177718
127
C51H72Si2Zr2  --> meso(EBTHI)ZrCCCZr(EBTHI)meso_outout @ b3lyp/gd3bj/def2svpp
C       -0.7927437501       0.2697023397       -0.2992953886
C       1.2785390043       0.3885299211       1.3196242883
C       0.2288088421       0.3211796324       0.5320936242
C       0.2192394652       0.5032120969       -3.2398141175
C       1.0697933573       0.6836142935       4.3880782596
H       -0.50918921       -0.1832791671       -3.7042664447
H       0.2078626905       -0.005467033       4.4234032049
H       1.0955002544       -0.0961749421       -2.9338507705
H       0.9758647456       1.3918794384       5.2327199381
H       0.5509416701       1.214819174       -4.0189257571
H       1.9824125732       0.0830501904       4.548885294
C       -2.0596445397       2.3591540294       -2.3487478587
C       2.681217746       2.7579909373       2.8566951164
H       -2.798824352       1.7197434037       -2.8564912049
H       3.6251326393       2.1993299056       2.9592181157
H       -1.7473410733       3.1420968091       -3.0652079635
H       2.5753080151       3.4057946016       3.7469726205
H       -2.5710425662       2.855389207       -1.5051285826
H       2.7641404716       3.4164377539       1.9739941093
C       0.7001639407       2.8050950919       -1.26430081
C       -0.3192200686       2.7638375547       2.5388828219
H       0.2102322833       3.520121485       -0.5791474705
H       -1.2604950313       2.2312656065       2.3236840646
H       1.0344768764       3.3662223457       -2.1565520411
H       -0.1434568108       3.4596310311       1.6993330386
H       1.5844493191       2.4055227184       -0.7447526837
H       -0.4639462797       3.3675516669       3.4542131111
C       2.0932797412       -3.2509032568       1.3022031174
C       -3.0326628027       -1.9074605589       -2.3929958336
C       1.2906342937       -2.5903044551       0.3431158576
C       -1.7543525671       -2.331040894       -1.9502203387
H       0.2697205575       -2.2561109902       0.4766459108
H       -0.7962244251       -2.0414991455       -2.3752052423
C       2.0564932412       -2.4150376608       -0.83791236
C       -1.9415101147       -3.2393960441       -0.8720739582
H       1.7023252015       -1.9507421444       -1.7573183558
H       -1.1500596785       -3.7703950514       -0.3460393453
C       3.3516755254       -2.9703022586       -0.6161402
C       -3.3407762223       -3.3852530934       -0.6435531515
C       3.3729191311       -3.4761954066       0.7166467323
C       -4.0126023201       -2.5530211786       -1.5811569866
C       5.5548375065       -0.3890883976       -0.1617374708
C       -4.0845080536       -1.5977240357       2.2085344547
C       5.2134915865       0.7865179936       0.5687128636
C       -3.4647523555       -0.3500031224       2.5109983096
C       4.0869506958       1.3758776246       -0.0601068303
C       -2.0662299757       -0.5620186492       2.5553818519
H       3.5979083838       2.2989804816       0.2393889426
H       -1.3114725264       0.1823573605       2.7750324748
C       3.7477499672       0.5780117092       -1.1888713367
C       -1.8193382273       -1.9373453418       2.3010693697
H       2.9357837243       0.7702360325       -1.8891685192
H       -0.8427942478       -2.4171147817       2.3046225018
C       4.6604021435       -0.510537323       -1.2638667415
C       -3.0671625593       -2.5900043047       2.0958604952
Si       -0.5169948027       1.4350415517       -1.7532029966
Si       1.1779024937       1.6122140992       2.7374262612
Zr       -2.61434164       -1.0463928788       0.1041554689
Zr       3.1135807845       -0.8465475936       0.7597674355
C       1.7098639551       -3.7727791859       2.6600438659
H       1.7675369892       -2.9759380628       3.424314604
H       0.6577590883       -4.1075140338       2.6486296855
C       4.4469820878       -4.2879349732       1.3902359066
H       5.4317486958       -3.7923356786       1.3245452177
H       4.5552055207       -5.2420323142       0.8374592119
C       4.1088647345       -4.5886331181       2.8619625679
C       2.628549482       -4.940528572       3.0577354817
H       4.7460779918       -5.4163488177       3.2193894985
H       4.3518488377       -3.7112759525       3.4843605374
H       2.4422299635       -5.2219800696       4.1088599616
H       2.3786734954       -5.8252374969       2.4406160531
C       6.7741718052       -1.2133358032       0.157764093
H       7.2024882215       -1.6324506364       -0.7698973706
H       6.5147546205       -2.079403127       0.7955353969
C       6.0919687629       1.3534652416       1.6517580068
H       6.5602625731       2.2750222244       1.2539731421
H       5.5040985904       1.6741744247       2.5274672584
C       7.8185999636       -0.3560698494       0.8898041243
C       7.1952375565       0.3740333351       2.0852027325
H       7.9721598708       0.9238661009       2.6445282298
H       6.7747004863       -0.3725725761       2.7809505223
H       8.6561996853       -0.9926429186       1.2254854139
H       8.2408639267       0.3851103959       0.184287135
C       -5.4893984155       -2.4516992464       -1.8573144331
H       -5.9841292682       -3.4101854746       -1.6224143313
H       -5.9672208351       -1.6908416888       -1.213596785
C       -3.3859897588       -1.1119314094       -3.6219621947
H       -2.8341649644       -0.1590754477       -3.6593997115
H       -3.0480541311       -1.6878361289       -4.5056370057
C       -5.726160168       -2.0794883985       -3.3306589411
C       -4.8989636754       -0.8541501486       -3.7381244234
H       -5.4509677173       -2.9387338271       -3.9722969714
H       -6.8001055656       -1.8855543748       -3.4987188252
H       -5.1837811118       -0.0039326742       -3.0943383346
H       -5.1395784997       -0.5584980112       -4.7741720468
C       -5.5805007445       -1.7678874329       2.1913255895
H       -5.851182758       -2.7736687303       2.5590463129
H       -5.9802493422       -1.6989240195       1.1620384614
C       -4.2328810603       0.8811936164       2.9081621143
H       -4.0356573462       1.0665039588       3.9819911721
H       -3.8608759445       1.775016997       2.376904407
C       -5.7484569056       0.7189655485       2.6921310561
C       -6.2412204589       -0.6863035891       3.0632134989
H       -6.2855251328       1.4774314723       3.2880405852
H       -5.995841063       0.9162832941       1.6357668129
H       -7.3391756164       -0.7419326037       2.9588246682
H       -6.009665788       -0.8891446774       4.126600305
C       -4.2304083668       0.4585642233       -0.4249602562
H       -4.0826708646       1.3678053474       0.1871954316
H       -4.1117938494       0.7511615332       -1.4801254258
H       -5.2710803658       0.1181799045       -0.2883298325
C       4.0313090255       -1.064942678       2.8294071815
H       4.2461071573       -0.0607621576       3.2397666223
H       3.3058529686       -1.5496715014       3.5068446168
H       4.9684558123       -1.6483603169       2.8650100775
C       -3.2719899352       -4.0478815365       1.7794420342
C       -3.9706457106       -4.245382717       0.4198153021
H       -2.2880152382       -4.5472781356       1.7683795935
H       -3.8603308935       -4.540002352       2.576605184
H       -3.9335452863       -5.313189904       0.1312348118
H       -5.0374124083       -3.9857603341       0.5115474152
C       4.475380528       -2.9982825081       -1.6173541445
C       4.6565210826       -1.6196204352       -2.2829033264
H       5.407461511       -3.292846675       -1.1093131023
H       4.2881635714       -3.767662044       -2.3904260231
H       5.5923070736       -1.6084960461       -2.8727901427
H       3.8370276246       -1.4403753254       -2.9995686172
119
C47H68Si2Zr2  --> rac(THI)2ZrCCCZr(THI)2rac_inin @ b3lyp/gd3bj/def2svpp
C       -0.4462968704       0.351333793       -0.0176287367
C       1.8110970215       -1.0097016411       0.0083856332
C       0.6819006781       -0.330849967       -0.039239074
C       -0.2082155168       3.4487437986       0.2617651353
C       1.5563976317       -4.0987810795       0.3516148973
H       -1.1252289493       3.748006282       -0.2736451966
H       0.7093588456       -4.0684232252       -0.3532299738
H       0.6061147309       3.3971835067       -0.4796507825
H       1.3526869983       -4.8912415245       1.0957789872
H       0.0357687226       4.2514366233       0.9823359097
H       2.4520213672       -4.3992157615       -0.2181079889
C       -2.1072234632       2.0020149468       2.1069750187
C       3.4869225846       -2.6293541931       2.1465887275
H       -2.9546734681       2.2132241787       1.4328240857
H       4.3419705117       -2.7723777302       1.4643078054
H       -2.0171474985       2.8603505056       2.7991347055
H       3.4281696659       -3.524726121       2.7936771607
H       -2.363219047       1.1146754823       2.7113310004
H       3.7101774939       -1.7663130154       2.7974696148
C       0.8688076939       1.5737762634       2.4948393195
C       0.5186779361       -2.1811743276       2.5609382117
H       0.52415707       0.8520738925       3.256695951
H       -0.4153473942       -1.7836382461       2.132943905
H       1.0955456501       2.5274011085       3.0054610917
H       0.8760023581       -1.4505160296       3.3082818045
H       1.8001371439       1.1768728463       2.0606789376
H       0.2907925735       -3.1251569418       3.0887990081
C       4.305422946       1.7253442132       0.2326836492
C       -2.940945303       -2.4251561558       0.2062223792
C       4.4340363662       0.4701876732       0.8786813313
C       -3.0039916528       -1.1874509861       0.8971813069
H       3.9201194046       0.1722654792       1.788353245
H       -2.4358697134       -0.9270860744       1.7861118797
C       5.3719669211       -0.3105881758       0.1498743411
C       -3.963598203       -0.363882416       0.2464213921
H       5.725287426       -1.3042559234       0.4188715158
H       -4.2742601111       0.6305584921       0.5611546669
C       5.8185043794       0.4719697188       -0.9544712751
C       -4.4938584209       -1.1037765953       -0.8485238042
H       6.5867519216       0.1964429944       -1.67107955
H       -5.2942557725       -0.790662216       -1.5118310886
C       5.1550042543       1.7236063826       -0.9087358836
C       -3.863206004       -2.3711960133       -0.8764306453
C       4.1184786939       -2.5639225108       -2.3738442848
C       -2.7932716875       1.8558493727       -2.400136509
C       4.8252495615       -1.6234581783       -3.1797246167
C       -3.5056967357       0.8935619385       -3.1741670718
C       3.868408024       -0.8396153247       -3.8758299601
C       -2.5531738391       0.0997168803       -3.8666967576
H       4.0895966576       -0.034853812       -4.5777391766
H       -2.7787903104       -0.7220330131       -4.5474084424
C       2.5763618686       -1.3255883639       -3.5416066414
C       -1.2599298294       0.6023871059       -3.5631239222
H       1.6343561026       -0.9445078207       -3.9281892599
H       -0.3204484133       0.2196670483       -3.954366769
C       2.7256916446       -2.3845960398       -2.6133208625
C       -1.4027529422       1.6794277922       -2.6555575389
H       1.9182243492       -2.9632728073       -2.174433069
H       -0.5933612729       2.273264577       -2.2407640357
Si       -0.4683219365       1.7978074588       1.1700120271
Si       1.8395992029       -2.4324335739       1.2233443134
Zr       -2.0885830694       -0.4386429389       -1.3877092183
Zr       3.43153358       -0.2451763295       -1.4021103621
C       3.553347041       2.9490824199       0.6739086445
H       2.4996932152       2.9029660979       0.3540980638
H       3.5296996468       2.9959459617       1.7755511015
C       5.3985753205       2.9387837406       -1.7637666074
H       5.324368132       2.6917370318       -2.8382675692
H       6.4439139095       3.2666558127       -1.5991257768
C       4.4437962334       4.0957385096       -1.415229047
C       4.2078986431       4.2151935567       0.0965278979
H       4.85586998       5.0405528788       -1.8109703244
H       3.4743827098       3.940662455       -1.9169849195
H       3.571642955       5.0919062114       0.3106431105
H       5.1752644965       4.3902044608       0.605987604
C       4.8175053027       -3.6390103535       -1.5787571183
H       4.2245991305       -4.5688623414       -1.6065877623
H       4.891373026       -3.3630408914       -0.5114030499
C       6.3104193314       -1.7064030156       -3.4086374096
H       6.4656858518       -2.1592522182       -4.4079077084
H       6.7781872086       -0.7079997013       -3.4631083061
C       6.2278803316       -3.896317772       -2.1351346289
C       7.0022539643       -2.5905744409       -2.3598610207
H       8.033823688       -2.8109855971       -2.6855208537
H       7.0853632551       -2.0486841551       -1.4003749668
H       6.7845269926       -4.5572217157       -1.4478716015
H       6.145781434       -4.4347435774       -3.0987351175
C       -4.1642828511       -3.5580246563       -1.7512306862
H       -5.2282054699       -3.5441337734       -2.0475325823
H       -3.5794506447       -3.5206904851       -2.6886293897
C       -2.213563545       -3.6828183458       0.5971687154
H       -1.141318106       -3.4928840106       0.7552212867
H       -2.6054147012       -4.0067927209       1.5808539335
C       -3.828605461       -4.8573386142       -0.9994617932
C       -2.4056232571       -4.8168178118       -0.4268963264
H       -4.5549009301       -4.998852412       -0.1760318264
H       -3.9397688506       -5.7222796634       -1.6768017733
H       -1.6942729589       -4.6883110299       -1.260486164
H       -2.1577965035       -5.7813697625       0.0491975218
C       -3.4871566491       2.9464871083       -1.6220642223
H       -2.8922736132       3.874271763       -1.6679024913
H       -3.5607186422       2.6888938963       -0.5499255436
C       -4.9945761338       0.9644844947       -3.3848185987
H       -5.165160472       1.3815845776       -4.3969857698
H       -5.4596568371       -0.0366452046       -3.3973588717
C       -5.67567754       1.8835699851       -2.3583979371
C       -4.8981969888       3.1941965151       -2.1797792863
H       -6.7101661291       2.0940391066       -2.6813871504
H       -5.7494974657       1.3748673292       -1.3798455325
H       -5.4496279733       3.8770380346       -1.509968606
H       -4.8184835783       3.7028808714       -3.1595944196
C       -0.9580369887       -2.1894653539       -2.2931664986
H       -0.0675872571       -1.79661497       -2.8085735551
H       -0.6047712688       -2.8492343819       -1.4843337299
H       -1.5290562213       -2.7958329676       -3.0200137418
C       2.3192093416       1.493657804       -2.3549521994
H       1.3807595029       1.0891191731       -2.7682876598
H       2.0467768019       2.2510434624       -1.6030116522
H       2.8651844845       1.9936951934       -3.1768267547
119
C47H68Si2Zr2  --> meso(THI)2ZrCCCZr(THI)2rac_inin @ b3lyp/gd3bj/def2svpp
C       -1.0811660538       0.3667612564       0.0223112258
C       0.9874622152       -1.2652423152       0.0909933611
C       -0.0484611895       -0.4526195792       0.0317280996
C       -0.4355007835       3.4322331515       -0.1215084847
C       0.4526868125       -4.2383770998       0.843856775
H       -1.3334373441       3.8757121401       -0.5855091602
H       -0.3866913184       -4.2046545404       0.1298175803
H       0.2477541027       3.150732376       -0.9392084638
H       0.1561634146       -4.8918603638       1.6854644231
H       0.0547155387       4.2258235423       0.4724359317
H       1.3033300808       -4.7192725812       0.3330565146
C       -2.4782791787       2.4530838927       1.8915805496
C       2.6111817641       -2.7567440191       2.3549153781
H       -3.309695575       2.6367235945       1.1885666664
H       3.4180793074       -3.0419524133       1.6588490119
H       -2.3091707266       3.3885731879       2.4572837441
H       2.5136726901       -3.5692742162       3.0993340939
H       -2.8071768327       1.6825807234       2.610995654
H       2.9329855212       -1.8501327874       2.8964554855
C       0.4511829449       1.7295117116       2.3235210128
C       -0.2708363714       -1.9593710613       2.831999836
H       0.0479281914       1.137486165       3.164347285
H       -1.1808286492       -1.5138064365       2.3995094993
H       0.79637475       2.700870972       2.7224140382
H       0.2029520067       -1.1886350222       3.4657402548
H       1.3223348761       1.1846103501       1.9241135428
H       -0.5658520325       -2.8024453028       3.4831200787
C       3.7432359314       1.1452680297       -0.2191374017
C       -3.8101118422       -2.1147771514       0.5757778368
C       3.8106520982       -0.015648236       0.5901210671
C       -3.7857439625       -0.8422814331       1.2027121589
H       3.3381329894       -0.1372456268       1.5608910134
H       -3.1670873165       -0.5630019382       2.0523696121
C       4.6228708699       -0.9736843508       -0.0750838784
C       -4.7355723679       -0.0090218899       0.549093943
H       4.9072166279       -1.950762841       0.3111954026
H       -4.9781968163       1.0186915068       0.8161874978
C       5.0536176663       -0.3952433556       -1.3045902263
C       -5.3500066682       -0.7786065024       -0.4802382232
H       5.7409879561       -0.8385570335       -2.0192844629
H       -6.1493582824       -0.4501330678       -1.1430407516
C       4.5031557613       0.9079988362       -1.3983564375
C       -4.779433149       -2.0746303389       -0.4669676554
C       2.9772450119       -3.4292114111       -2.1418129413
C       -4.0118733693       0.5074852635       -3.3831339859
C       3.7449326369       -2.7064270876       -3.1010248973
C       -2.6069830286       0.6348582479       -3.5984891096
C       2.8501042988       -1.926117083       -3.8783878795
C       -2.1151804123       1.6204966278       -2.7025055221
H       3.1271991565       -1.2639192932       -4.6994993871
H       -1.0820401773       1.9481725292       -2.6181799623
C       1.5293497331       -2.2059013839       -3.4403250705
C       -3.2157074994       2.121009589       -1.9541064565
H       0.6189353812       -1.7836793975       -3.8559005979
H       -3.1752937585       2.8969832116       -1.1922594338
C       1.6018806751       -3.1244851472       -2.3650294547
C       -4.3847404317       1.4443159017       -2.3837327082
H       0.7541586218       -3.5334601385       -1.8231393315
H       -5.3950234492       1.6224628315       -2.0187093587
Si       -0.8816837676       1.9520207475       0.9939800218
Si       0.9420750265       -2.5138216404       1.4829838358
Zr       -2.9289855233       -0.256846659       -1.1438679533
Zr       2.5881582255       -0.9324277604       -1.5038485414
C       3.1228810549       2.4781048085       0.0855701063
H       2.0487498821       2.4734657417       -0.1563153176
H       3.1852654122       2.6817324474       1.1678146208
C       4.7822172346       1.9677981118       -2.430997036
H       4.6177961171       1.5816076354       -3.4531674124
H       5.8581888046       2.2253572624       -2.3727583024
C       3.9436773182       3.2387520469       -2.2002929456
C       3.8231377444       3.5911980857       -0.7113263188
H       4.3970188126       4.0800133076       -2.7533323159
H       2.9330682136       3.0967505317       -2.6172390661
H       3.2669438881       4.5376365299       -0.5922038979
H       4.8338728656       3.7593019674       -0.2916508092
C       3.5935900192       -4.4484179335       -1.2148127684
H       2.9051486851       -5.3005029074       -1.0858539218
H       3.7445663695       -4.0297647719       -0.2035323565
C       5.198468805       -2.9945215274       -3.3626301089
H       5.2515841148       -3.6095001843       -4.2828816933
H       5.7690204718       -2.0774781361       -3.5900733907
C       4.9422324241       -4.9424232709       -1.7650646844
C       5.8416699527       -3.782223767       -2.211938456
H       6.826456357       -4.1655459221       -2.531320585
H       6.0291814871       -3.1137337642       -1.3523964003
H       5.4550400506       -5.5512016159       -0.9999499218
H       4.7595397713       -5.6070290271       -2.6311383627
C       -5.1716687707       -3.2898040683       -1.2635141855
H       -6.2515179976       -3.254437254       -1.4920568749
H       -4.650299454       -3.3123693414       -2.2382813629
C       -3.1170927026       -3.3807443976       0.9961588949
H       -2.036521168       -3.2194407576       1.1178122337
H       -3.491515967       -3.65707152       2.0010808713
C       -4.8263955239       -4.5679271248       -0.4801185332
C       -3.3758378422       -4.5412106241       0.0196530619
H       -5.511600928       -4.6614410228       0.3842602606
H       -4.9928631317       -5.4539692158       -1.1176240547
H       -2.7028996633       -4.45106779       -0.8502279001
H       -3.1230317415       -5.4954655366       0.5133805469
C       -4.8766019988       -0.4264271928       -4.1890940399
H       -5.8836788021       0.0071409252       -4.3211617019
H       -5.0220472842       -1.3856341112       -3.6553584944
C       -1.902851193       -0.0250415275       -4.7520406096
H       -1.6915001759       0.7570233627       -5.5073713012
H       -0.9178662727       -0.4188250358       -4.4519763496
C       -2.7559265387       -1.129859116       -5.3963735857
C       -4.2233517464       -0.706939339       -5.5526004219
H       -2.3308898859       -1.3938894892       -6.3805465434
H       -2.7085466258       -2.0415613133       -4.7765263952
H       -4.7900995932       -1.4910178386       -6.0849980839
H       -4.2769568343       0.206540845       -6.175522879
C       -1.9884032688       -2.0744503115       -2.1149456656
H       -1.1647502801       -1.743803353       -2.7662227852
H       -1.5330939657       -2.6312964722       -1.2759002652
H       -2.631412633       -2.7660337038       -2.6843734143
C       1.550582502       0.7386150707       -2.6424907682
H       0.5477603879       0.3537361342       -2.8953643782
H       1.4082797709       1.627785011       -2.0081327396
H       2.0462190852       1.0469107594       -3.582115736
119
C47H68Si2Zr2  --> meso(THI)2ZrCCCZr(THI)2meso_inin @ b3lyp/gd3bj/def2svpp
C       -1.4053900153       0.086665478       -0.0324333118
C       0.4969978525       -0.1620410953       1.7746423372
C       -0.4469641222       -0.0478837149       0.8620961782
C       -0.6846945104       0.9274807467       -2.9878594536
C       -0.2996372011       -0.2319989251       4.8147516224
H       -1.5083477392       1.000743343       -3.7214724333
H       -1.0195249016       -1.0127584422       4.5196584965
H       -0.3212864681       -0.1135162453       -2.9997456908
H       -0.7887935681       0.4062000387       5.5740772342
H       0.1341912517       1.5709694071       -3.3559714872
H       0.5473537419       -0.7374998495       5.3086121625
C       -2.9414635316       2.3387561102       -1.5609538835
C       1.8786679587       1.6778383095       3.8837617579
H       -3.6679192839       1.6458233893       -2.0213200792
H       2.7031405747       0.9564191526       4.0215183854
H       -2.8015458769       3.1838249833       -2.2611749225
H       1.7257288318       2.2000632949       4.8468128908
H       -3.3905791939       2.7404269352       -0.636073782
H       2.2105511133       2.4301064445       3.1461618872
C       -0.0944765166       2.8248734773       -0.5850542685
C       -1.0031409738       2.2155463357       3.0623915571
H       -0.6059949366       3.4276591449       0.1860918896
H       -1.8936467712       1.8421413776       2.5306494179
H       0.2428994271       3.5090158321       -1.3852078732
H       -0.5626653997       3.0162801674       2.442762379
H       0.7932769719       2.3705973309       -0.1138954094
H       -1.3281553165       2.6622866765       4.0199167591
C       3.2423673661       0.14965363       -0.5365729123
C       -4.3150252419       -0.3853329622       2.2874448864
C       3.3279198603       0.7646178428       0.737425209
C       -4.2764332366       0.5915980746       1.2602132704
H       2.7970564602       1.6623826786       1.0449866425
H       -3.7393155789       1.5363074055       1.3004615254
C       4.2337371377       0.0110002195       1.5311676742
C       -5.0898739786       0.1353733507       0.1863631368
H       4.5373647125       0.2430120672       2.5514549588
H       -5.2927397461       0.6739683799       -0.7379211451
C       4.7083515058       -1.073987069       0.7366499753
C       -5.6337547091       -1.1260049541       0.5602858387
H       5.4450097776       -1.8187289627       1.0367337656
H       -6.3256114572       -1.7281931322       -0.0270770798
C       4.0966979876       -0.9885763554       -0.5400811866
C       -5.1528997782       -1.4518829578       1.8523680345
C       3.2192314615       -3.7513747627       2.2756365424
C       -4.0397706383       -3.335186156       -1.3604112351
C       1.8036069197       -3.8895882711       2.3735499486
C       -2.6292708712       -3.5450963385       -1.3236514839
C       1.3267591161       -2.8940981151       3.2661627652
C       -2.0068747917       -2.4374217957       -1.9574781174
H       0.2882488311       -2.7401751286       3.5486387101
H       -0.9353382274       -2.2958849681       -2.0773446175
C       2.4488854227       -2.1627676573       3.7465614186
C       -3.0271306076       -1.5600396053       -2.413928629
H       2.4270096842       -1.3431169541       4.4615251705
H       -2.8758998835       -0.6272568773       -2.9521204666
C       3.6143184675       -2.6997952638       3.1429258657
C       -4.27936649       -2.1161342663       -2.0511762373
H       4.6366264648       -2.3692006212       3.3215377648
H       -5.2563947151       -1.6901104503       -2.2763087793
Si       -1.2687642258       1.4948749526       -1.2541485098
Si       0.2662267976       0.8349523384       3.3394181351
Zr       -3.1264446847       -1.3970808489       0.1130023034
Zr       2.2733704986       -1.5127142179       1.3187543876
C       2.4895322041       0.5920022975       -1.7557955685
H       1.4553835907       0.2136721899       -1.7210954019
H       2.4103044693       1.6912323669       -1.7768337105
C       4.3979591619       -1.789039406       -1.7790886627
H       4.3538494662       -2.8744624301       -1.5757702702
H       5.4459661622       -1.579372964       -2.0701690909
C       3.4656757946       -1.4282018665       -2.9512943047
C       3.179607068       0.0775218384       -3.0286959258
H       3.9176441783       -1.7772182276       -3.8962895484
H       2.5096546515       -1.9662818386       -2.8433060334
H       2.5465168169       0.2950065842       -3.9068025196
H       4.1299722206       0.6264600291       -3.17445047
C       4.0669770898       -4.6694266689       1.4346344019
H       5.0587426766       -4.8056196808       1.9008554727
H       4.2536247975       -4.2251789179       0.437455165
C       1.0656832457       -5.0674959141       1.8006933898
H       0.8084513267       -5.7387995536       2.6436157633
H       0.1024156791       -4.764729307       1.3618051173
C       3.3618662644       -6.024123992       1.2530777164
C       1.9118836344       -5.845815149       0.7809282069
H       1.4493228223       -6.8316238717       0.5981098262
H       1.9098331756       -5.3127674769       -0.1851365018
H       3.9232320364       -6.6443247323       0.5322073382
H       3.3683159899       -6.5681600669       2.2171003612
C       -5.5205580647       -2.6116806395       2.7389133051
H       -6.5602653614       -2.923558834       2.5361280425
H       -4.8865651061       -3.4918169016       2.5250831826
C       -3.7659120375       -0.2957672165       3.6832025374
H       -2.7018376385       -0.0199054547       3.6727046447
H       -4.2840687219       0.5355380263       4.1999790395
C       -5.3531305664       -2.2194382583       4.2171794266
C       -3.9753550116       -1.5959601641       4.4784283372
H       -6.1428660616       -1.4943410753       4.4926566757
H       -5.4963423397       -3.1071455721       4.8579940709
H       -3.1969470118       -2.3285834609       4.2048466402
H       -3.8466846609       -1.3893031999       5.5549764484
C       -5.0244735772       -4.3430774744       -0.8246529706
H       -5.9440207522       -4.3371924958       -1.4362551395
H       -5.3374650881       -4.0808005638       0.2036434389
C       -2.0167694272       -4.8466529123       -0.8873536774
H       -1.6847274636       -5.3832623061       -1.7978205076
H       -1.1062027613       -4.6847153078       -0.2903366407
C       -3.0182154202       -5.7275462262       -0.1250448682
C       -4.3940002685       -5.745203775       -0.8051634999
H       -2.6189127015       -6.7537709301       -0.0448001877
H       -3.1320295859       -5.350768046       0.906950455
H       -5.0677316598       -6.4502710582       -0.2871182827
H       -4.2831946773       -6.1113148948       -1.8438909401
C       -2.1560062696       -2.7348427549       1.6646953711
H       -1.2180498837       -3.1172309709       1.2310584332
H       -1.8725961919       -2.0620652081       2.493458691
H       -2.7237991725       -3.5841062702       2.0801133495
C       1.3784823759       -2.6081328903       -0.453662666
H       0.4878228643       -3.162960112       -0.1166870694
H       1.0297728616       -1.8243412264       -1.1486268139
H       2.0314543214       -3.3012413195       -1.010627066
119
C47H68Si2Zr2  --> meso(THI)2ZrCCCZr(THI)2meso_inout @ b3lyp/gd3bj/def2svpp
C       -0.3450759034       -0.6944442812       0.0224144224
C       1.8473560464       -1.0609614769       1.4295269764
C       0.7352122639       -0.9037302043       0.7445151566
C       0.6636492158       -0.0631524786       -2.815725191
C       1.4756635173       -1.493679802       4.4327062304
H       -0.0414053209       -0.7314008882       -3.3409011856
H       0.5729338796       -2.0754763075       4.1766824137
H       1.5569892818       -0.6628614134       -2.5671366583
H       1.3194070404       -1.0264464488       5.4229189
H       0.9686264757       0.729229933       -3.5246517495
H       2.3134334829       -2.2085688342       4.5213943474
C       -1.7052656976       1.559575332       -1.7186059638
C       3.5030721883       0.6220716005       3.5798155511
H       -2.4646591514       0.8847697221       -2.1490173657
H       4.3677532463       -0.0567650371       3.5134379688
H       -1.483932369       2.3380632069       -2.4725584427
H       3.4284926557       0.9693629058       4.6277046101
H       -2.1571880809       2.0630764373       -0.8452811258
H       3.7114762434       1.5091342782       2.9558047089
C       1.0576265262       2.0042193709       -0.5483403726
C       0.5830851555       1.1977593785       3.1255417141
H       0.5268986698       2.6156350974       0.2037566694
H       -0.3458387539       0.9081058798       2.6110444979
H       1.416770736       2.6809869223       -1.3455806162
H       0.9891139028       2.0806579773       2.5997632139
H       1.931672457       1.5556606824       -0.0464556132
H       0.3339448165       1.5004829679       4.1591353487
C       2.3900875567       -4.5767381811       0.8182048645
C       -3.0548871398       -0.731404705       2.56238569
C       1.6836521284       -3.7682997508       -0.1096070002
C       -2.9357913218       0.2262926643       1.5205186906
H       0.6872159477       -3.3636024555       0.0226767465
H       -2.2433706555       1.0649657652       1.5008389182
C       2.5173106333       -3.5458778313       -1.2351761624
C       -3.8964499302       -0.0858375006       0.519145356
H       2.250815686       -2.976003358       -2.125168554
H       -4.0749486105       0.4763627136       -0.3961399293
C       3.7534506883       -4.2158123115       -0.9974477286
C       -4.6175777121       -1.2345837922       0.9537956134
H       4.5990488064       -4.2716106096       -1.6824241262
H       -5.4497416558       -1.7083780379       0.4343908258
C       3.6713150172       -4.8589932452       0.2658327518
C       -4.1031024624       -1.6316360577       2.2117779354
C       5.8873944282       -1.6214524549       -0.548403411
C       -3.4673370177       -3.7688864094       -1.0152768935
C       5.7757436422       -0.7127006501       0.5434330952
C       -2.090730436       -4.1302641523       -1.1172596546
C       4.6504006551       0.1203787914       0.3004096561
C       -1.4247742388       -3.1018585937       -1.8360539353
H       4.2988062745       0.9248771708       0.9415157714
H       -0.3672642574       -3.0787105757       -2.0905969499
C       4.0897923269       -0.2447983129       -0.9518226761
C       -2.3887451313       -2.1268588715       -2.2079425219
H       3.2235412328       0.2160496975       -1.4207639464
H       -2.196779626       -1.2249235866       -2.7849699518
C       4.8541388761       -1.3165246872       -1.4771121334
C       -3.6487223321       -2.5409295458       -1.7083472425
H       4.6900282205       -1.8108405127       -2.4341237204
H       -4.5941780036       -2.0180580098       -1.8472155243
Si       -0.0995477803       0.6696856452       -1.2356615524
Si       1.8640195443       -0.2020016181       3.0980887497
Zr       -2.2320053192       -1.9204322307       0.3191701514
Zr       3.6026887252       -2.2204863323       0.5580982692
C       1.9189581934       -5.1785772456       2.1139859879
H       2.045213773       -4.4655116399       2.9494687939
H       0.8378339188       -5.3851238854       2.0631587788
C       4.6427491971       -5.8284382523       0.8841944504
H       5.6660134715       -5.4110856115       0.9080902871
H       4.6964330608       -6.7179919689       0.2263938084
C       4.2131678831       -6.2674822845       2.2968558684
C       2.6964809706       -6.4726444064       2.4070931285
H       4.7424583734       -7.198717437       2.564747978
H       4.5231873128       -5.5066545666       3.0318203208
H       2.4395919504       -6.8423541155       3.4153227259
H       2.378974432       -7.2547138675       1.6902473012
C       7.004432781       -2.6265558472       -0.6560360105
H       7.2659742254       -2.7922941227       -1.7160894694
H       6.6903988543       -3.6113775574       -0.2584999368
C       6.8439069349       -0.5712953303       1.593013048
H       7.388847689       0.3712110241       1.3879871351
H       6.4122746715       -0.4532668681       2.6010976141
C       8.2282332615       -2.1409181645       0.1375640544
C       7.8405332185       -1.7422935664       1.5680728698
H       8.7416889733       -1.4684942511       2.1440783031
H       7.3956276644       -2.6161701677       2.0750092199
H       8.9991741772       -2.9313354086       0.1587262147
H       8.6752434577       -1.2699005702       -0.3790189853
C       -4.6154928927       -2.6902528026       3.1499858169
H       -5.7061171945       -2.8056105665       3.0215222455
H       -4.1726068129       -3.6775389772       2.9221048329
C       -2.3729286105       -0.7543057687       3.9045203484
H       -1.2776276675       -0.7337772259       3.797705137
H       -2.6369284311       0.180208957       4.4361413049
C       -4.2778708911       -2.3112428293       4.6020519917
C       -2.7909177343       -1.9667599967       4.7569370225
H       -4.892150995       -1.4406529796       4.9021798202
H       -4.5477250843       -3.141528304       5.2781080443
H       -2.18988776       -2.8455650722       4.4674689746
H       -2.5555499226       -1.763172673       5.8159557076
C       -4.4917098827       -4.6498235581       -0.3474066605
H       -5.4655773853       -4.5547061297       -0.8594668798
H       -4.6620469497       -4.3310527237       0.6986624377
C       -1.5772246571       -5.4850630082       -0.7127174425
H       -1.4090975773       -6.0682301292       -1.6394782045
H       -0.5915408405       -5.4188878616       -0.2228881512
C       -2.5808052685       -6.2359211977       0.1767323711
C       -4.0173501224       -6.1122993139       -0.3498252204
H       -2.2901014557       -7.2990431581       0.2412749463
H       -2.5377039547       -5.8324497514       1.203570627
H       -4.7016675374       -6.7275918282       0.2604834347
H       -4.0638913003       -6.509058291       -1.3821751867
C       -1.4135085381       -3.3824490599       1.8495661066
H       -0.7130786958       -4.101752729       1.4029191157
H       -0.8328484078       -2.7527989976       2.5506687086
H       -2.1520409625       -3.9546224607       2.4346409828
C       4.6037005355       -2.8273454355       2.5105757769
H       4.9775674619       -1.9501031974       3.0637338937
H       3.8497941769       -3.322391881       3.1481892424
H       5.4485141092       -3.5275444166       2.387229983
119
C47H68Si2Zr2  --> meso(THI)2ZrCCCZr(THI)2meso_outout iso1 @ b3lyp/gd3bj/def2svpp
C       -0.4725237252       -0.0322035982       0.0688280063
C       1.7330104034       -0.3668015564       1.4624380329
C       0.6223461454       -0.2110918516       0.7801139466
C       0.2624441645       0.8766049638       -2.8259068661
C       1.6231045763       -0.6747711325       4.5369454459
H       -0.5902073609       0.471188371       -3.3983116825
H       0.6574950408       -1.2085472934       4.492249713
H       1.0352889127       0.0878934828       -2.7739434355
H       1.6758269231       -0.1470529436       5.5078406142
H       0.6772230114       1.7228519074       -3.4047803234
H       2.4286771066       -1.4296372512       4.5187582303
C       -1.7756277726       2.5615478821       -1.2577193652
C       3.4292680415       1.4952327379       3.3629512946
H       -2.6108959138       2.1071157646       -1.8128856239
H       4.3215162731       0.855215621       3.2692675541
H       -1.4763055485       3.479903692       -1.7971307616
H       3.433153719       1.9332889427       4.3787808929
H       -2.1572689608       2.8607328636       -0.2656890729
H       3.5257003041       2.3286441529       2.6443952806
C       1.0843466702       2.6046393383       -0.4055529185
C       0.4233412325       1.8490570864       3.2060858135
H       0.6886059224       3.1598695421       0.4634450797
H       -0.4533118503       1.5688029061       2.5974357278
H       1.3808265875       3.3439177115       -1.1726418692
H       0.7835564542       2.8222146172       2.8272264901
H       1.9820330873       2.0655511611       -0.0667488512
H       0.0938934058       1.9967081538       4.2511170373
C       2.2010482241       -3.9138257538       1.0183347142
C       -3.0705537819       -1.4923762129       -2.1986456533
C       1.4710457659       -3.1631374183       0.0627317081
C       -1.75621692       -2.0137308755       -2.0671646588
H       0.4801772059       -2.7451520945       0.1979021586
H       -0.8548669668       -1.6060822425       -2.5176627773
C       2.2660618336       -3.0232083879       -1.103036171
C       -1.8256585796       -3.1915738959       -1.2742736337
H       1.9686283962       -2.5149307942       -2.0201599603
H       -0.9920644166       -3.8463453562       -1.0260670547
C       3.5032980248       -3.6905587959       -0.8623751882
C       -3.1856476839       -3.3969293964       -0.9186039582
H       4.3242178206       -3.8025179243       -1.5700887695
H       -3.5750156274       -4.2341864819       -0.3415451369
C       3.4604482464       -4.2455065679       0.4440067838
C       -3.9561139553       -2.347084046       -1.4777565174
C       5.6715691226       -1.0918394771       -0.6893785185
C       -3.3661989801       -2.7560312681       2.2819550269
C       5.6018812272       -0.1014661362       0.3329640717
C       -3.2741662496       -1.4395309722       2.8176497119
C       4.4671001465       0.7127942858       0.0713579861
C       -1.898888639       -1.0919119507       2.8809071319
H       4.1441631876       1.5659983654       0.6625323048
H       -1.4964492694       -0.1494966408       3.2448407218
C       3.8559721134       0.2512872469       -1.1256832985
C       -1.1375067372       -2.1980342857       2.4216062635
H       2.9686935004       0.6716014866       -1.5954484475
H       -0.0528542975       -2.2286534613       2.3592555362
C       4.6025585206       -0.8574868288       -1.5967547735
C       -2.0410174482       -3.2235677077       2.044369932
H       4.4009906556       -1.4247064675       -2.5048699111
H       -1.7713114111       -4.2090704382       1.6648284317
Si       -0.2558103704       1.4441775436       -1.0842488534
Si       1.8073407128       0.5485576918       3.0998995561
Zr       -2.3200851216       -1.3485923011       0.3571370013
Zr       3.4305766338       -1.586973479       0.5528531363
C       1.7671911075       -4.4198412252       2.3667661543
H       1.9364486234       -3.6583591996       3.1504729721
H       0.6814994827       -4.614371339       2.3652152193
C       4.4423389408       -5.1829138972       1.094379278
H       5.4694766252       -4.7762806448       1.0594968364
H       4.4669675749       -6.1144147836       0.4956654975
C       4.0533939858       -5.5227995734       2.5458928499
C       2.5389522882       -5.7032749421       2.7183384761
H       4.5816838519       -6.440502316       2.8582958069
H       4.3949546698       -4.7191470353       3.2189206842
H       2.3116173638       -6.0033298001       3.7562114398
H       2.1900013921       -6.5254463934       2.0639998107
C       6.7844891957       -2.1040806878       -0.7637475604
H       7.0024333685       -2.3526347812       -1.8174349556
H       6.4879296064       -3.0542003215       -0.2778688466
C       6.710219661       0.1178934915       1.3262793233
H       7.2418606159       1.0439461424       1.0315080368
H       6.3179722281       0.308558236       2.3394562987
C       8.0389739439       -1.5586898329       -0.0620438352
C       7.7109920721       -1.0499081065       1.3483076746
H       8.6347687777       -0.7300745093       1.8611969748
H       7.2940069538       -1.8825121585       1.9409541404
H       8.8125221655       -2.3451825718       -0.0119329308
H       8.4611937809       -0.7308193851       -0.6634189202
C       -5.4516294416       -2.1728418565       -1.4935211501
H       -5.9449580012       -3.1595855852       -1.4483745457
H       -5.7958993812       -1.6116013916       -0.6053588964
C       -3.5615575945       -0.396854824       -3.107532284
H       -2.987237208       0.5328935094       -2.9682884889
H       -3.3666560699       -0.7149468394       -4.1503834976
C       -5.8771166283       -1.414697944       -2.7620561166
C       -5.0672815206       -0.123573183       -2.9380587397
H       -5.7270893142       -2.0672741074       -3.6436020776
H       -6.9554589475       -1.1819234379       -2.7154726289
H       -5.2326210684       0.5207381371       -2.057425468
H       -5.4350147565       0.4398159846       -3.8133229937
C       -4.6789316436       -3.4903467051       2.1690106194
H       -4.5238384171       -4.5698736953       2.3427894835
H       -5.1036041026       -3.3983588256       1.1527692635
C       -4.4542777074       -0.70485144       3.3902384664
H       -4.3393538175       -0.6901439699       4.4918093818
H       -4.4657884897       0.3506838581       3.0710396447
C       -5.7842801114       -1.3895608422       3.0356955983
C       -5.693983845       -2.9152763585       3.1691835051
H       -6.5870549805       -0.9928026956       3.6811788914
H       -6.0650383885       -1.1413914876       1.9952507823
H       -6.6843624595       -3.3738414041       3.0012253555
H       -5.387958851       -3.177824484       4.1999981396
C       -3.8426843794       0.3331422728       0.4074511165
H       -3.5088927775       1.0393021381       1.1920036895
H       -3.8330306007       0.8751124599       -0.5506879937
H       -4.8875186331       0.0524861509       0.6246491404
C       4.523911386       -2.0782935116       2.48440572
H       4.8992021796       -1.1630912711       2.9726269303
H       3.8036603916       -2.5494439098       3.1757527678
H       5.3759396609       -2.77051936       2.3672178447
119
C47H68Si2Zr2  --> meso(THI)2ZrCCCZr(THI)2meso_outout iso2 @ b3lyp/gd3bj/def2svpp
C       -0.364880026       -0.2917281424       -0.3678245032
C       1.6962767764       -0.3249041784       1.2659092292
C       0.656503128       -0.3173922619       0.4645288559
C       0.6438328032       0.1095655177       -3.2945292541
C       1.2874520572       -0.0900461908       4.3215509439
H       -0.1463925946       -0.4103795501       -3.8639351898
H       0.3340877096       -0.645648001       4.2801289342
H       1.412653447       -0.6393633179       -3.0297817633
H       1.2416489268       0.6010143139       5.1842366169
H       1.1080045109       0.8497048659       -3.9727486455
H       2.0954173933       -0.817504198       4.514232442
C       -1.5474984523       1.9971358305       -2.251802746
C       3.1878189228       1.8803790832       2.9598073597
H       -2.3219392563       1.4329232054       -2.7942766723
H       4.0883579939       1.2542451911       3.0669637337
H       -1.2020292342       2.8125301463       -2.9149250253
H       3.0895413171       2.4902443303       3.8775324292
H       -2.0259388358       2.4578452273       -1.3696875415
H       3.3499685807       2.5763843893       2.1175057852
C       1.2153707371       2.2556317254       -1.1529696644
C       0.2100756473       2.1327400845       2.4561294612
H       0.7333953117       2.9476464169       -0.439633294
H       -0.602719512       1.7292447241       1.8283843132
H       1.5825639882       2.8530779806       -2.0080101698
H       0.5998929537       3.0307251773       1.9442911073
H       2.077808715       1.8054274473       -0.6384091227
H       -0.2187980567       2.4565896357       3.4223743821
C       2.2264594948       -3.8826997234       1.5034096272
C       -2.7198008907       -2.1881821497       -2.5766980043
C       1.5893037387       -3.3288001154       0.3645839692
C       -1.4219033064       -2.6484492647       -2.2299371252
H       0.5876265881       -2.916322878       0.3282993968
H       -0.4829166295       -2.306296304       -2.6574948447
C       2.4940004428       -3.3776666877       -0.7261561215
C       -1.5624280215       -3.6693840077       -1.2507843035
H       2.2851023526       -3.0453755871       -1.742950561
H       -0.7536486416       -4.2509910206       -0.8116582497
C       3.7055567604       -3.9635006206       -0.2539996834
C       -2.9495926448       -3.8394724931       -0.9956907173
H       4.5926042389       -4.1790044405       -0.8489906312
H       -3.3891722979       -4.5705903857       -0.3190526178
C       3.5380143713       -4.2810203866       1.1198812495
C       -3.6671388294       -2.9222633783       -1.8033412045
C       5.8306707019       -1.3244634516       -0.3384904369
C       -3.4445867606       -2.6492486936       2.0084759082
C       5.6550128804       -0.171563825       0.4805729646
C       -3.4123222213       -1.2572574304       2.3084248817
C       4.5461704461       0.5569906406       -0.0281951913
C       -2.0516593986       -0.872914915       2.4391068284
H       4.1614181571       1.4929892005       0.3687839253
H       -1.6917083884       0.1277096794       2.6665060908
C       4.0581135806       -0.1221652879       -1.177068675
C       -1.2431642638       -2.025096242       2.2575648676
H       3.2183048706       0.1878774274       -1.7961086256
H       -0.1574255543       -2.0416146777       2.3043812067
C       4.854198631       -1.2786301116       -1.370692892
C       -2.1000433649       -3.1212034121       1.9843510372
H       4.7461105332       -2.0013706886       -2.1787776621
H       -1.7892942732       -4.1517492333       1.812856122
Si       -0.0454841316       0.9631401783       -1.7387634728
Si       1.6047579616       0.8655332258       2.7147600726
Zr       -2.2239836526       -1.5792672873       -0.0274414591
Zr       3.4821551879       -1.6461475796       0.7526044295
C       1.6654510993       -4.1537590918       2.8724801478
H       1.7528234956       -3.2627861118       3.521505233
H       0.5862681091       -4.3703658729       2.8018293126
C       4.4568378113       -5.0666494104       2.0167469762
H       5.4800295386       -4.6488034034       2.0087339816
H       4.5455976606       -6.0879982842       1.5975593487
C       3.9293364263       -5.1551808387       3.4615970224
C       2.4063604425       -5.3374256563       3.5177854939
H       4.4297726073       -5.9912893886       3.9805877937
H       4.1985264407       -4.2381259439       4.0111835482
H       2.0800450382       -5.4556954945       4.5658419755
H       2.1280317081       -6.2695341583       2.9890163084
C       6.9518026208       -2.3075996406       -0.1257361527
H       7.2733201573       -2.732603217       -1.0929635701
H       6.6150383312       -3.1640141634       0.4906248618
C       6.659367698       0.2451141865       1.5202127326
H       7.2113967242       1.1172072701       1.1179466016
H       6.168639241       0.6016536448       2.4415140464
C       8.1281709756       -1.6178848534       0.584212852
C       7.6605552051       -0.8767076294       1.844177019
H       8.5276761863       -0.4499589763       2.3777505289
H       7.1928374085       -1.6016090442       2.5327224609
H       8.8980333382       -2.3648606034       0.8465032013
H       8.6019887589       -0.8990779641       -0.1115628433
C       -5.1548263962       -2.7875891013       -1.9925965159
H       -5.6448076651       -3.7618980061       -1.8202076885
H       -5.5875838138       -2.0865808527       -1.2552609391
C       -3.1252589354       -1.2813381547       -3.7083153544
H       -2.572508893       -0.3287466187       -3.6820452522
H       -2.8272408456       -1.77356546       -4.6546748474
C       -5.4579941359       -2.2747614544       -3.4103674076
C       -4.6418119744       -1.0167957574       -3.734681282
H       -5.2187063374       -3.0689008474       -4.1435605573
H       -6.5369514915       -2.0619838545       -3.5091170467
H       -4.896182439       -0.2313190331       -3.0023360675
H       -4.9250248509       -0.624933215       -4.7271308973
C       -4.7361031461       -3.4214124575       1.9036080486
H       -4.5927876256       -4.4497845689       2.2798311089
H       -5.0604382547       -3.5191620968       0.8515491471
C       -4.6465237045       -0.46013467       2.6272036715
H       -4.6393149169       -0.2491255766       3.7145413371
H       -4.6327416879       0.5221814349       2.1261615533
C       -5.9319880675       -1.2264665886       2.2754061186
C       -5.8467031041       -2.7024447349       2.6852855842
H       -6.7958654984       -0.740573486       2.761344501
H       -6.111668062       -1.1716838532       1.1856098267
H       -6.8135319698       -3.2056950842       2.508303008
H       -5.6408613285       -2.7725241139       3.7705877361
C       -3.7539659727       0.0495748334       -0.4213067477
H       -3.5028269375       0.8903490595       0.2536635368
H       -3.6542874545       0.4145250485       -1.4550997934
H       -4.8132295438       -0.2129993194       -0.2579647373
C       4.3844981369       -1.7652029518       2.8357099474
H       4.7055312037       -0.770265866       3.1875683576
H       3.6026913387       -2.1235648299       3.5278731684
H       5.2475231316       -2.4479668932       2.9245391026
133
C51H76Si4Zr2  -->  rac(Me2SiBTHI)ZrCCCZr(Me2SiBTHI)rac inin @ b3lyp/gd3bj/def2svpp
C       -0.6251878342       0.9456997084       -0.0199247775
C       -1.8187416743       0.9520478341       -0.5899544535
C       1.1917357421       -0.2384172996       2.3522060771
C       -4.8250279351       -0.2484350827       -3.5323286271
C       -0.9779648925       -1.9493981345       1.0864088466
C       -2.6495250905       -1.9521264058       -2.2667109222
C       -1.6739353841       0.4831902433       2.8379202435
C       -1.9618629584       0.4830785628       -4.017912711
C       2.353591966       2.7122840569       1.2905573577
C       2.4722789087       2.4805222229       -2.8883384949
C       1.0863728843       3.232942124       1.6716697159
C       1.4880315941       1.5255155725       -3.2476675601
C       0.8806295858       4.4361705074       0.9540700806
C       1.6998298118       0.3618213959       -2.4690837566
C       1.9993076975       4.6336255072       0.0950817999
C       2.8043642854       0.6182821685       -1.6008569604
C       2.9468557843       3.586346802       0.32464966
C       3.318053926       1.9288376908       -1.8818343391
C       3.4374379853       -0.464890572       -0.7617613345
C       2.1564555111       5.864052177       -0.7634795711
C       2.5893098741       -1.7461051456       -0.7251700261
C       0.9032305711       6.75771522       -0.7413744057
C       1.9858419099       -2.0864760264       -2.0911758022
C       0.2790935573       6.8403842757       0.656361155
C       1.0260610304       -0.9801866917       -2.5512866726
C       -0.2056638202       5.4596683074       1.1226226068
Si       -0.5042206036       -0.158459441       1.4965422012
Si       -3.1293717572       -0.1627603856       -2.6766237234
Zr       1.036622038       2.3284684945       -0.7837533336
H       -4.8172361447       -1.1290452247       -4.2018449168
H       1.3670364406       0.6479864301       2.9844887482
H       -5.6818955421       -0.361476181       -2.8518222171
H       1.1870020601       -1.1191716414       3.0215605739
H       -5.0033799351       0.6374649197       -4.1644609546
H       2.0489805617       -0.3483672098       1.6716716472
H       -1.9830568228       -0.1602197157       -4.9173722406
H       -1.6505201059       -0.160141877       3.7372998569
H       -2.2370239725       1.5090133614       -4.3222608845
H       -1.4023366313       1.5100345633       3.1423977104
H       -0.9325857914       0.5145155256       -3.6381494339
H       -2.7033145852       0.5111062409       2.4581463599
H       -2.6138015694       -2.5613002038       -3.1895089927
H       -1.0116484111       -2.5588062855       2.0091295323
H       -1.6606859112       -2.0049945524       -1.7847240525
H       -1.9666108907       -2.0055421327       0.6043993097
H       -3.3757564709       -2.4225873057       -1.580617457
H       -0.2501330229       -2.4173126921       0.4002715423
H       2.5544117218       3.4832060754       -3.3089494021
H       2.8181177115       1.814525848       1.6924581582
H       0.7274148035       1.6603747578       -4.0134702406
H       0.4145906757       2.8235430239       2.423863755
H       0.1297620145       -0.986663555       -1.9083334998
H       -1.105157032       5.1787003291       0.5528583309
H       0.6777881729       -1.1720147942       -3.5795504325
H       -0.5257494535       5.4914953497       2.1787067302
H       4.4286028721       -0.6959819578       -1.1975928979
H       3.0256523244       6.4387301328       -0.389334105
H       3.6423129844       -0.1213217673       0.2665604407
H       2.4015768636       5.5963178318       -1.8056514097
H       2.7951310146       -2.2127448267       -2.8360282712
H       1.0264853104       7.2343792733       1.3719503798
H       1.4455796205       -3.0480756396       -2.0369652251
H       -0.5671829824       7.5500525116       0.6537948091
H       3.2059949685       -2.5823212983       -0.3518494502
H       1.1681622751       7.7657883064       -1.1055794972
H       1.7632181881       -1.6211420433       -0.0065719754
H       0.1494948405       6.3566117322       -1.4408846605
C       -0.3220449295       3.6695199278       -1.98029543
H       -0.9623610276       4.2226454539       -1.2778606266
H       0.139676405       4.3868487366       -2.6812942372
H       -0.9737101313       2.9855295634       -2.5572149035
Zr       -4.6787417324       2.3187115889       -0.3960975306
C       -5.9969924435       2.6981660679       -2.4704013326
C       -4.7315500933       3.2231641162       -2.851479353
C       -5.335263222       0.3497200363       1.2891058563
C       -6.4406513572       0.6024644747       0.4208771564
C       -6.5932397021       3.5701415742       -1.5044460257
C       -6.9588173676       1.911243949       0.701934074
C       -3.3246290601       3.6642946285       0.8004967395
H       -6.4584511508       1.7988620158       -2.8723754773
C       -4.529920903       4.4270526448       -2.1338251341
H       -4.0583916334       2.8160837729       -3.6037019181
C       -5.1274298903       1.5140861758       2.0677549023
C       -4.6569369914       -0.98999288       1.3712228698
C       -7.0700402136       -0.4828105866       -0.4182784097
C       -5.6492789721       4.620652753       -1.2748429075
C       -6.1149348333       2.4657436353       1.7084849648
H       -2.6862522589       4.2197284263       0.0981238243
H       -3.7887909405       4.3799170582       1.5016283094
H       -2.6705941564       2.9824605749       1.3772872953
C       -3.4471499809       5.4542818362       -2.3023451299
H       -4.3672900018       1.651495946       2.8335784208
C       -5.6129594073       -2.099517363       0.9110834368
H       -3.7606427837       -0.9933757273       0.7282417281
H       -4.3079784026       -1.1806962838       2.3994639163
C       -6.2175973749       -1.761160341       -0.4549007269
H       -8.0604278417       -0.7172506273       0.0175283969
H       -7.2760472637       -0.1398966895       -1.4465917997
C       -5.8106659088       5.8505363434       -0.4162804846
H       -6.2004884942       3.4681078903       2.1291727634
C       -3.9366715276       6.8333290177       -1.8361221581
H       -2.5467043458       5.1764099614       -1.7325659139
H       -3.1271546704       5.4872025251       -3.3584231653
H       -6.4218143178       -2.2285621967       1.6559318488
H       -5.0694265381       -3.0592704064       0.856840528
H       -6.8314595483       -2.5994566218       -0.8282111013
H       -5.3919550522       -1.6334031393       -1.1735229162
C       -4.5605547127       6.7485510291       -0.4383982212
H       -6.6818493643       6.4222041432       -0.7904177296
H       -6.0548515097       5.5819556245       0.6258920361
H       -4.6854033852       7.2247291867       -2.5517346371
H       -3.0928448248       7.5459086128       -1.8335632766
H       -4.8290003391       7.7557125442       -0.0742439087
H       -3.8054472165       6.3501090536       0.2611476916
C       -3.012244731       0.9416238142       -1.1600280195
Si       -8.0070847546       2.9960105175       -0.4130644233
C       -8.8369436666       4.3794973163       0.5587144405
H       -9.2397738765       5.1496390619       -0.1240382918
H       -9.6785995317       3.9731432575       1.1491181116
H       -8.1451753366       4.8775562017       1.2578100429
C       -9.2983016136       2.0546781135       -1.4105911784
H       -9.9801491562       1.4968393088       -0.7431618082
H       -9.9050209116       2.762770324       -2.0043588903
H       -8.8459856434       1.3328357251       -2.1107162761
Si       4.3626283147       3.0170940834       -0.7667788417
C       5.6570543316       2.0801119433       0.2306873865
H       6.3408479678       1.5246862785       -0.4367615385
H       6.2613024152       2.7902558484       0.8245279679
H       5.2072137672       1.3566575819       0.9307464546
C       5.1877790378       4.4034321773       -1.7385072814
H       5.5880170564       5.174915644       -1.0557451746
H       6.0308011119       3.9999219875       -2.3289151713
H       4.494338674       4.8991668042       -2.4375994926
79
C31H44Si2Zr2  -->  Cp2ZrCCCCZrCp2 inin @ b3lyp/gd3bj/def2svpp
C       -0.2140556044       -0.0470187355       0.0053354636
C       -2.4197061983       -1.4582635752       -0.2393435807
C       -1.3168477643       -0.751657988       -0.1229191646
C       -0.338406352       3.040324902       0.2623528476
C       -2.2946407409       -4.454025855       -1.0283330027
H       0.4536564721       3.1429584217       1.0242990812
H       -1.3371046101       -4.5290950655       -0.4827047517
H       -1.2969506243       2.9291833101       0.8000102155
H       -2.2558512546       -5.1542948234       -1.883642709
H       -0.3758157746       3.9861001515       -0.3099625475
H       -3.0879991577       -4.8051224166       -0.3458517213
C       1.7260351636       1.7564734931       -1.6079552303
C       -4.3565244239       -2.6187311096       -2.3657151281
H       2.5073927386       1.6194404459       -0.8401138988
H       -5.1392530019       -2.7460013856       -1.5975929306
H       1.8572762066       2.7629508501       -2.0470470956
H       -4.4866031556       -3.4205848096       -3.1161347117
H       1.9130275098       1.0185002741       -2.4086915644
H       -4.5424269023       -1.6555556654       -2.8741368944
C       -1.2294650902       1.6699436812       -2.35441818
C       -1.4000895535       -2.2882231971       -3.0356871815
H       -0.9855930883       0.8975940814       -3.1055805296
H       -0.3586360239       -2.2354113743       -2.6762160723
H       -1.1781214054       2.6569956051       -2.8501198571
H       -1.6435808592       -1.3094721274       -3.4862592493
H       -2.2714020206       1.5008216129       -2.0344343381
H       -1.4502371276       -3.0531648823       -3.8325451311
C       -4.1489426884       1.5471466936       0.1995487295
C       1.5149346935       -3.0265326146       -0.5827914025
H       -3.2449474696       2.134151408       0.0487166258
H       0.6113188283       -3.5289012053       -0.9228350346
C       -4.6868134959       0.6032926733       -0.7075689592
C       2.0543227972       -1.8339689898       -1.1212029855
H       -4.2746187016       0.3459871289       -1.6801518283
H       1.6438027782       -1.2660616251       -1.9524510808
C       -5.834465466       0.0228182857       -0.1068955772
C       3.2008463082       -1.4883070141       -0.3590653075
H       -6.4773283556       -0.7336195068       -0.5567785521
H       3.8443508269       -0.6252334972       -0.5289773125
C       -6.0232470737       0.6428653597       1.1637703195
C       3.3874445858       -2.4976263239       0.6314652327
H       -6.8298314572       0.435350034       1.8664176956
H       4.1927261565       -2.5373640275       1.364471451
C       -4.9785716206       1.5782858922       1.3524987192
C       2.3425478772       -3.4418127945       0.4947775821
H       -4.8282750642       2.204122344       2.2312041427
H       2.1908136376       -4.3253805024       1.113378665
C       -4.8102922098       -3.1814305596       1.4074209869
C       2.1737658721       1.0256731391       2.1372103029
H       -5.0039131571       -3.6928949922       0.4661792635
H       2.3691977729       1.8220427306       1.4212316188
C       -5.7395137479       -2.389293325       2.1283418854
C       3.1016227283       0.0376588791       2.5538635468
H       -6.7688617979       -2.1867541866       1.834413959
H       4.1315641001       -0.0556740199       2.211106384
C       -5.0910713562       -1.9046848056       3.2936151757
C       2.4509297486       -0.8079568772       3.4891143699
H       -5.5307088573       -1.2557539642       4.0516771427
H       2.8891181007       -1.6730815372       3.9877155634
C       -3.7667004363       -2.4224761845       3.3040954153
C       1.1265238593       -0.3225991686       3.6695003911
H       -3.0168636927       -2.2423146385       4.0719925827
H       0.3752117212       -0.7484662012       4.3317293969
C       -3.5921808837       -3.2083428707       2.1394594082
C       0.9542332559       0.8072572245       2.8339493712
H       -2.6798404505       -3.7235668559       1.8503038123
H       0.0424249032       1.3900172698       2.7318558392
Si       -0.0240738827       1.5694573529       -0.8970859652
Si       -2.6076302821       -2.6802588858       -1.6303075793
Zr       1.2680407244       -1.2113799184       1.257646179
Zr       -3.9042716322       -0.7790247073       1.3275472045
C       -2.6452062008       0.3489830307       2.8645910396
H       -1.7916762732       -0.2860517335       3.1620394256
H       -2.2388540792       1.2773291265       2.4253575466
H       -3.2034984833       0.6159741176       3.7829643334
C       0.0068491309       -2.7876755819       2.3276716706
H       -0.847579027       -2.2878444636       2.8179863802
H       -0.3982187739       -3.5162982918       1.6031705148
H       0.5632653823       -3.3457771384       3.1056692642
87
C35H48Si2Zr2   --> E(Cp)2ZrCCCZr(Cp)2E inin @ b3lyp/gd3bj/def2svpp
C       -1.1563549141       0.3330149938       0.0025589368
C       -3.3044599942       -1.1612442186       -0.2573860658
C       -2.2299836528       -0.4111910328       -0.148051427
C       -1.1508414565       3.4146883438       0.3237181687
C       -3.3094678918       -4.1747073741       -0.9728641954
H       -0.3251940071       3.4653343279       1.0551147947
H       -2.3676088215       -4.2850821016       -0.4056971607
H       -2.0942881805       3.3325420894       0.8930565488
H       -3.2908688871       -4.8972314399       -1.8101478627
H       -1.1674848551       4.3728589808       -0.228624452
H       -4.1370589871       -4.4630633654       -0.3012191064
C       0.7860211529       2.0905296892       -1.6398727398
C       -5.2416297148       -2.2755738512       -2.3938193207
H       1.5781075716       2.0287449541       -0.8733784328
H       -6.0354029068       -2.4685161102       -1.6512080558
H       0.9002385609       3.0577739986       -2.1636217642
H       -5.3546886774       -3.0167074731       -3.206745197
H       0.9666880709       1.2865072432       -2.3757470647
H       -5.4201318834       -1.274048251       -2.8247901842
C       -2.2052231467       2.1498874908       -2.274619805
C       -2.2490231189       -2.1224689182       -3.0049970721
H       -2.186987019       1.2706238629       -2.9436026034
H       -1.223497893       -2.3440896907       -2.6652137906
H       -1.9869314584       3.0477388963       -2.881998032
H       -2.2682666375       -1.072070369       -3.3474959184
H       -3.2313664769       2.2506041915       -1.8831608518
H       -2.4633815654       -2.7710023478       -3.8745566331
C       -5.1584819318       1.9500205519       0.313076555
C       0.6955385876       -2.7937414158       -0.4888752699
H       -4.3288989202       2.6551106646       0.2856897139
H       -0.1340312193       -3.4490654131       -0.750393018
C       -5.4973356646       1.0218738325       -0.6977124252
C       1.036148534       -1.5828725438       -1.1335623101
H       -4.9774562473       0.8815191575       -1.6422908295
H       0.5178663442       -1.1363342266       -1.9786325079
C       -6.6125324298       0.2694667603       -0.2428213033
C       2.1507662409       -1.0250128877       -0.4531239422
H       -7.1107393091       -0.5232437488       -0.7990721298
H       2.6494517527       -0.0925043541       -0.713524767
C       -6.9967962282       0.760789734       1.0413898928
C       2.5331345833       -1.9152654245       0.5954136643
C       -6.0825035277       1.7892344163       1.3842038272
C       1.6180120367       -2.9984799645       0.5761102799
H       -6.0826456937       2.3508507697       2.3183615443
H       1.6164736888       -3.838452424       1.2708065181
C       -5.8477297412       -2.6837178714       1.5053156739
C       1.3845701148       1.1812781462       2.1755703919
H       -6.15733753       -3.1692942234       0.5800221543
H       1.6959550797       1.9467082087       1.46491149
C       -6.6565121849       -1.8070040003       2.2824332187
C       2.1915720497       0.095153478       2.6178525433
C       -5.8714559891       -1.3903181652       3.3910790525
C       1.4045863934       -0.665814121       3.5237519948
H       -6.1857942247       -0.6968232524       4.1715890313
H       1.7175910604       -1.5797707159       4.0293245395
C       -4.6064266374       -2.0352620114       3.3169351193
C       0.1401852391       -0.0313476708       3.6671716505
H       -3.7920255042       -1.9248155373       4.030573506
H       -0.6752798974       -0.3719839529       4.3025345778
C       -4.5899262338       -2.8370790349       2.1528682142
C       0.1258191545       1.1117229092       2.8355990935
H       -3.755325807       -3.4425375229       1.8089354969
H       -0.7078997043       1.7977980234       2.7110125148
Si       -0.9444051127       1.9577053995       -0.874196655
Si       -3.5133783523       -2.4039301069       -1.6230214742
Zr       0.2736833311       -0.9072684826       1.2413328597
Zr       -4.7375544983       -0.4032002691       1.3198300624
C       3.5832942774       -0.2460786326       2.15007659
C       3.6463320105       -1.6782688784       1.5830826913
H       3.8858279275       0.4759283568       1.372551728
H       4.3088573633       -0.1356447058       2.9767433085
H       4.6318795824       -1.8531646391       1.1124112935
H       3.5591115065       -2.4096817972       2.4050258151
C       -8.1112995455       0.2090578301       1.8925273703
C       -8.0477730175       -1.3301345938       1.9520339196
H       -8.0261077334       0.6262685135       2.9107821178
H       -9.0962828134       0.5298702923       1.504811968
H       -8.3483537486       -1.7530362034       0.9782982572
H       -8.7746582965       -1.7090601465       2.6936938518
C       -3.5147562435       0.7910632756       2.8368789104
H       -2.6651189948       0.169331088       3.1719022888
H       -3.1010461505       1.705143573       2.3749452499
H       -4.0894008093       1.0870896296       3.7355625475
C       -0.9527161139       -2.5358025863       2.2745831643
H       -1.8016126596       -2.0593580151       2.7971502805
H       -1.3678264949       -3.2438924995       1.5354795785
H       -0.3794227487       -3.1148137107       3.023997817
93
C35H52Si4Zr2   -->   Me2Si(Cp)ZrCCCZr(Cp)2SiMe2 inin @ b3lyp/gd3bj/def2svpp
C       -0.4568805131       -0.3936724116       0.0730466263
C       -2.6666316638       -1.7997689023       -0.1776475345
C       -1.5617170237       -1.0935632697       -0.0703721152
C       -0.3879829677       2.6948756773       0.4189584361
C       -2.7351691433       -4.8204128814       -0.9092157191
H       0.4448154924       2.7299768347       1.1435030178
H       -1.7954361747       -4.9599412179       -0.3458089707
H       -1.3297197265       2.6341683854       0.9929309551
H       -2.7333360727       -5.529967263       -1.7578161895
H       -0.3869629706       3.6519799014       -0.1356087028
H       -3.5703882055       -5.101178057       -0.2433842959
C       1.5236351094       1.3726338444       -1.5412125906
C       -4.6421619352       -2.9064522765       -2.3038353145
H       2.3085199438       1.3299638095       -0.7655197761
H       -5.4290844057       -3.1310338853       -1.5622983953
H       1.629169757       2.3386044691       -2.0692062341
H       -4.7460146584       -3.6336931231       -3.1304850738
H       1.7204829839       0.567017835       -2.270559929
H       -4.8373548856       -1.8999370023       -2.7143687616
C       -1.4673102762       1.4717255509       -2.1819391616
C       -1.6494426072       -2.7819446953       -2.9318908989
H       -1.4869879678       0.592468423       -2.8506818046
H       -0.632152906       -3.0498633138       -2.6013736122
H       -1.2194830687       2.3611458253       -2.7903085618
H       -1.6287406894       -1.7271023264       -3.259876928
H       -2.4855543659       1.6114707949       -1.7824943254
H       -1.8948939707       -3.4099352252       -3.808235503
C       -4.5452826783       1.3951529704       0.350433649
C       1.422854838       -3.5775809366       -0.5178888762
H       -3.756811177       2.1473854128       0.3499501209
H       0.6350627571       -4.2843772046       -0.777439987
C       -4.8069984897       0.4620113909       -0.6798742129
C       1.686265993       -2.3485571031       -1.1666472561
H       -4.2574536538       0.3613775806       -1.6132056704
H       1.1389294447       -1.9350461771       -2.0108440673
C       -5.896448216       -0.3441394456       -0.2651438318
C       2.7740026256       -1.7326521941       -0.4985975897
H       -6.3276259451       -1.162878999       -0.8389918775
H       3.2058347517       -0.7670930666       -0.7569867377
C       -6.3526999565       0.1029170281       1.0169139983
C       3.2275062114       -2.5908656344       0.554700209
C       -5.4881777589       1.1733042385       1.3923008202
C       2.3629814059       -3.7250726335       0.5395541933
H       -5.5253184743       1.7221335159       2.3337739452
H       2.3982880571       -4.5625582536       1.2369384697
C       -5.3256620828       -3.112474291       1.7421058146
C       2.195422797       0.1825893119       2.333588788
H       -5.7873168802       -3.5435025887       0.8525175414
H       2.6586283205       0.8922442755       1.6464885095
C       -5.9367719284       -2.1569826814       2.6216002332
C       2.8055787778       -1.0160924904       2.8343528813
C       -4.9671481298       -1.8706219893       3.626281949
C       1.8339686669       -1.6294023591       3.6777793978
H       -5.0873874932       -1.1508348368       4.4364839319
H       1.9531796659       -2.58303967       4.192893651
C       -3.805874062       -2.6506540828       3.3899465489
C       0.6723609367       -0.8159143033       3.7198498386
H       -2.9014514676       -2.6513082045       3.9962045413
H       -0.2334592187       -1.0231428888       4.2873683916
C       -4.0283811084       -3.4274400975       2.2299433268
C       0.8966672446       0.3111502645       2.8964846279
H       -3.3200641814       -4.1255029233       1.7903518641
H       0.1885871751       1.1173518288       2.7206802524
Si       -0.2098763972       1.2393820695       -0.7848798931
Si       -2.9107098283       -3.0408235042       -1.54299448
Zr       0.9451984829       -1.7129521148       1.2590667671
Zr       -4.072373479       -0.9649268587       1.384423446
C       -2.8339237881       0.3010818861       2.822143359
H       -2.0315004607       -0.3337201061       3.237484832
H       -2.3575425576       1.1388321957       2.2835007438
H       -3.4074274824       0.7184475888       3.6712955012
C       -0.2967227844       -3.3937161186       2.173494447
H       -1.1016016934       -2.938333834       2.7769525285
H       -0.7699538878       -3.997814651       1.3797718056
H       0.2740901422       -4.0754180622       2.8319909941
Si       -7.3496377679       -1.0056242718       2.1592429628
C       -7.9883871296       -0.0708681802       3.6600696547
H       -8.747111089       0.6756257228       3.3630256007
H       -8.4515622086       -0.760328442       4.3888714574
H       -7.1716780267       0.4662953622       4.1744654423
C       -8.7069778066       -1.9108870616       1.2247277679
H       -9.2101746412       -2.6474230275       1.8770709666
H       -9.4686862262       -1.2038305208       0.8491922239
H       -8.2970272211       -2.4564938241       0.3559831538
Si       4.2207570554       -1.939425883       2.009588496
C       5.5790525084       -0.7687316726       1.4441734243
H       6.0800624941       -0.2995248935       2.3102439026
H       6.3423346004       -1.3044866512       0.8512812515
H       5.1703235398       0.0409369326       0.813427152
C       4.8573279629       -3.3307906492       3.1018951909
H       5.6175218283       -3.9305056143       2.56935645
H       5.3181421001       -2.9319386298       4.0236352587
H       4.0400930468       -4.0117021793       3.3996358573
100
C38H56Si4Zr2  ->  Cp2ZrCOT @ b3lyp/gd3bj/def2svpp
C       -0.4816816369       -0.126004812       0.0185748416
C       1.8083625169       -3.317351888       0.0185748416
C       -0.8427708255       -1.1288351422       0.7827339952
C       2.1694517055       -2.3145215578       0.7827339952
C       -1.1838132787       -2.1511521312       1.5386528884
C       2.5104941587       -1.2922045688       1.5386528884
C       2.3438781077       1.6959132714       2.7325899443
C       -1.0171972277       -5.1392699714       2.7325899443
H       3.2185307889       1.3322817886       3.2637010846
H       -1.8918499089       -4.7756384886       3.2637010846
C       2.347527968       2.6985830923       1.7369389093
C       -1.020847088       -6.1419397923       1.7369389093
H       3.2237157665       3.2347414013       1.3739964852
H       -1.8970348865       -6.6780981013       1.3739964852
C       1.0070432674       2.8830974661       1.2958125222
C       0.3196376126       -6.3264541661       1.2958125222
H       0.6696889617       3.591800404       0.5412689983
H       0.6569919183       -7.035157104       0.5412689983
C       0.1762931597       2.0119927086       2.048199414
C       1.1503877203       -5.4553494086       2.048199414
H       -0.9009851714       1.9160443281       1.952885611
H       2.2276660514       -5.3594010281       1.952885611
C       1.0012585544       1.26209866       2.9196292541
C       0.3254223256       -4.70545536       2.9196292541
H       0.6699929017       0.4810230245       3.600820168
H       0.6566879783       -3.9243797245       3.600820168
C       1.7325178525       1.1774687668       -1.9805592315
C       -0.4058369725       -4.6208254668       -1.9805592315
H       0.8268155844       1.5193738517       -2.4739535181
H       0.4998652956       -4.9627305517       -2.4739535181
C       2.177773611       -0.1707369496       -1.8907599126
C       -0.851092731       -3.2726197504       -1.8907599126
H       1.6548272835       -1.0446861821       -2.2707141371
H       -0.3281464035       -2.3986705179       -2.2707141371
C       3.4124505092       -0.1754962922       -1.1998204004
C       -2.0857696292       -3.2678604078       -1.1998204004
H       4.0123916749       -1.0482773396       -0.9633781638
H       -2.6857107949       -2.3950793604       -0.9633781638
C       3.7161697182       1.1612612964       -0.8287358463
C       -2.3894888382       -4.6046179964       -0.8287358463
H       4.6011970789       1.4846733638       -0.2802673678
H       -3.2745161989       -4.9280300638       -0.2802673678
C       2.6851340723       1.9998034823       -1.3363787751
C       -1.3584531923       -5.4431601823       -1.3363787751
H       2.6320193455       3.0835985098       -1.2397293308
H       -1.3053384655       -6.5269552098       -1.2397293308
C       -1.6398962143       0.058000329       -2.8940392023
C       2.9665770943       -3.501357029       -2.8940392023
H       -0.6042200299       0.0116743597       -3.27182015
H       1.9309009099       -3.4550310597       -3.27182015
H       -2.2098917769       0.7381791885       -3.5548377796
H       3.5365726569       -4.1815358885       -3.5548377796
H       -2.0769873585       -0.9494424881       -3.002509115
H       3.4036682385       -2.4939142119       -3.002509115
C       -1.586919296       2.5540691076       -1.106434542
C       2.913600176       -5.9974258076       -1.106434542
H       -1.7435226318       2.9706918281       -0.0955727021
H       3.0702035118       -6.4140485281       -0.0955727021
H       -2.3585381252       2.9902980105       -1.7679622647
H       3.6852190052       -6.4336547105       -1.7679622647
H       -0.603163233       2.9016228368       -1.4645925056
H       1.929844113       -6.3449795368       -1.4645925056
C       -3.5228369024       0.3063059751       -0.4921556084
C       4.8495177824       -3.7496626751       -0.4921556084
H       -3.633551206       -0.7214996386       -0.104061086
H       4.960232086       -2.7218570614       -0.104061086
H       -4.2521528028       0.4452120891       -1.3116204602
H       5.5788336828       -3.8885687891       -1.3116204602
H       -3.8049282668       0.9940854052       0.3244879774
H       5.1316091468       -4.4374421052       0.3244879774
C       -2.6345151168       0.0235072138       3.2293354857
C       3.9611959968       -3.4668639138       3.2293354857
H       -1.7651104144       0.5777832       3.6220566769
H       3.0917912944       -4.0211399       3.6220566769
H       -3.4645953155       0.1582861249       3.947771222
H       4.7912761955       -3.6016428249       3.947771222
H       -2.9312961711       0.4846352248       2.273439895
H       4.2579770511       -3.9279919248       2.273439895
C       -3.8953637243       -2.7246058978       2.7999760917
C       5.2220446043       -0.7187508022       2.7999760917
H       -4.4339204747       -2.2833585938       1.9405059027
H       5.7606013547       -1.1599981062       1.9405059027
H       -4.5445225658       -2.6304395166       3.6903034187
H       5.8712034458       -0.8129171834       3.6903034187
H       -3.7619922712       -3.7995863976       2.5843919783
H       5.0886731512       0.3562296976       2.5843919783
C       -1.4493900873       -2.3183779402       4.6897406093
C       2.7760709673       -1.1249787598       4.6897406093
H       -1.3688889172       -3.4038316504       4.8598160425
H       2.6955697972       -0.0395250496       4.8598160425
H       -2.0500806012       -1.8975841627       5.5178547072
H       3.3767614812       -1.5457725373       5.5178547072
H       -0.433261095       -1.8898053897       4.7664938011
H       1.759941975       -1.5535513103       4.7664938011
Si       -1.7569319172       0.6629163325       -1.0964277038
Si       3.0836127972       -4.1062730325       -1.0964277038
Si       -2.2421477766       -1.8208592965       3.0364534301
Si       3.5688286566       -1.6224974035       3.0364534301
Zr       1.6463745333       0.547477637       0.528009426
Zr       -0.3196936533       -3.990834337       0.528009426
108
C42H60Si4Zr2  -->  E(CP)2ZrCOT @ b3lyp/gd3bj/def2svpp
C       -1.1708069748       1.5892021716       -0.6728724287
C       1.1708595021       -1.5891640599       -0.6729197641
C       -1.5265872141       0.5874948111       0.0978612129
C       1.5266753103       -0.5874207957       0.0977564699
C       -1.8608005648       -0.4347534105       0.8556535471
C       1.8608633565       0.4348054273       0.8555926323
C       1.7013130185       3.4942790452       1.9667164333
C       -1.7012764055       -3.494237031       1.9667347532
H       2.6273059605       3.1823776419       2.4433960083
H       -2.6272478608       -3.182323285       2.443447453
C       1.6028347188       4.473371156       0.946646556
C       -1.6028455231       -4.4733082499       0.9466426237
C       0.2252430056       4.571673973       0.5938446695
C       -0.2252631408       -4.571637311       0.5938070085
H       -0.1944330045       5.2353065279       -0.1595540956
H       0.194364795       -5.2352789878       -0.1596095848
C       -0.5164931614       3.6893279283       1.421179935
C       0.5165124431       -3.6893198943       1.421136719
H       -1.5914286334       3.5417428499       1.3909113121
H       1.5914483809       -3.5417536552       1.3908401428
C       0.3936345486       3.0080070097       2.2593238992
C       -0.3935820059       -3.0079873123       2.2593077219
H       0.1406581152       2.2400539825       2.9868487162
H       -0.1405750341       -2.2400456642       2.9868343329
C       1.1923864056       3.307829599       -2.4705800082
C       -1.1924668692       -3.3077247231       -2.4705801813
H       0.3798964615       3.9332364556       -2.837336106
H       -0.3799999941       -3.9331413043       -2.8373690208
C       1.3320178503       1.9040169361       -2.6758564338
C       -1.3320792476       -1.9039075276       -2.675836622
H       0.6376623296       1.2576800008       -3.2076603574
H       -0.6377217811       -1.257578755       -3.207646892
C       2.5285192182       1.4990437844       -2.0488257232
C       -2.5285557598       -1.4989172005       -2.0487706053
H       2.9169994341       0.4887754696       -2.0087910659
H       -2.9170134832       -0.4886405238       -2.0087130792
C       3.1206839134       2.6365484684       -1.4395392412
C       -3.1207240076       -2.6364181065       -1.4394834506
H       4.048433424       2.6366475018       -0.8666609779
H       -4.0484604863       -2.6365233424       -0.8665834348
C       2.312872814       3.7714277122       -1.729395271
C       -2.3129356206       -3.7713105174       -1.7293663911
C       -2.1402104167       1.9273791931       -3.6235699757
C       2.1402146553       -1.9274954499       -3.6236220609
H       -1.2263562287       2.4129407551       -4.0079076774
H       1.2263658771       -2.4130969827       -4.0079211116
H       -2.987086631       2.2793728141       -4.2420555141
H       2.9870914521       -2.2795102432       -4.2420950339
H       -2.0357948984       0.840326806       -3.7851304818
H       2.0357760781       -0.8404546477       -3.7852453549
C       -2.4495626254       4.2525401234       -1.6763806928
C       2.4496842272       -4.2525352669       -1.6762974021
H       -2.6333575157       4.5888619398       -0.6405381965
H       2.63351477       -4.5887839598       -0.64043812
H       -3.2612939388       4.6590366518       -2.3083029432
H       3.2614209068       -4.6590359308       -2.3082102596
H       -1.5035867476       4.7055522802       -2.0177573784
H       1.5037219678       -4.7056085951       -2.0176262745
C       -4.2007144493       1.8183321481       -1.311361944
C       4.200747       -1.8182411801       -1.3114596548
H       -4.2681971107       0.7502403103       -1.0426013424
H       4.2681889911       -0.7501275536       -1.042775335
H       -4.9148084426       2.0133760308       -2.1327015403
H       4.9148413692       -2.0133129848       -2.1327920634
H       -4.5412134108       2.392510254       -0.4311565502
H       4.5412769481       -2.3923443348       -0.4312162172
C       -3.3562315658       1.7044441386       2.5426996762
C       3.3565385643       -1.7043769109       2.5424555933
H       -2.4961504186       2.2448140821       2.9747209467
H       2.4965239615       -2.2448961017       2.9744198498
H       -4.2096596516       1.8324719946       3.234396877
H       4.2099791696       -1.83236519       3.2341443271
H       -3.6163490412       2.1848601397       1.5846597255
H       3.616722471       -2.1846654259       1.5843694367
C       -4.603319417       -1.0401919335       2.0279469166
C       4.6032817431       1.0404681011       2.0279912834
H       -5.1022370896       -0.6118065164       1.1387421127
H       5.1022711112       0.6122429731       1.1387495154
H       -5.2905857617       -0.9333467128       2.8877502937
H       5.2905471116       0.9336227922       2.8877954897
H       -4.4605314312       -2.1185831857       1.8366353031
H       4.4603532976       2.1188625576       1.83679378
C       -2.2162608145       -0.6777472212       3.9887311885
C       2.21626242       0.677524712       3.9887148702
H       -2.1630988435       -1.7691952131       4.1313430239
H       2.1629690691       1.7689506089       4.1314373601
H       -2.8307207592       -0.2662550452       4.811435886
H       2.8307678907       0.2660275026       4.8113829088
H       -1.1940389011       -0.2706406755       4.1013293666
H       1.194090412       0.2702826166       4.1012703871
Si       -2.4443974122       2.3587123181       -1.799557861
Si       2.4444413466       -2.3587159021       -1.799590698
Si       -2.9598794397       -0.1367523011       2.326900615
Si       2.9599552707       0.1367884303       2.3268320012
Zr       0.9451614866       2.2537809969       -0.1451659258
Zr       -0.9451524837       -2.2537195377       -0.1451571503
C       -2.7279312235       -5.2190922808       0.279926853
C       -2.5690204491       -5.1768587433       -1.2525131932
H       -2.7628191631       -6.268460095       0.6277489806
H       -3.6891056716       -4.7609748103       0.5708208196
H       -1.7269083608       -5.8204467411       -1.5586587015
H       -3.471303391       -5.5922799756       -1.7373241342
C       2.7279159288       5.2191426214       0.2799030894
C       2.568897359       5.1769788862       -1.2525156783
H       3.689079844       4.7609472686       0.5707119654
H       2.7628999516       6.2684888693       0.627781831
H       3.4710995849       5.5925058452       -1.7373877307
H       1.7267025355       5.8205054117       -1.5585635874
114
C42H64Si6Zr2  -->  Me2Si(Cp)2ZrCOT @ b3lyp/gd3bj/def2svpp
C       0.4567370407       -0.5584655134       0.013547356
C       2.9841038003       -3.6942344508       -0.0185764524
C       0.1463986396       -1.6124732394       0.7343064997
C       3.2687809065       -2.6761640322       0.7619368898
C       -0.1505560076       -2.6753924253       1.4512324447
C       3.5402111038       -1.6489418011       1.5385187961
C       3.3270811936       1.3814748657       2.6524892965
C       0.0274398658       -5.7552605945       2.4262157616
H       4.2743453502       1.0702473059       3.0875045986
H       -0.9340896443       -5.4641136982       2.8434620348
C       3.1743287866       2.3668289283       1.6349253125
C       0.2147632234       -6.6910276967       1.3684319705
C       1.7728198073       2.4244775732       1.3481251263
C       1.6251750335       -6.7366104091       1.1265393078
H       1.304935439       3.0706318105       0.6073488356
H       2.1180169932       -7.3472668476       0.3719608242
C       1.0847806876       1.5273572589       2.2009312693
C       2.2837352772       -5.8820990672       2.0439275665
H       0.0127618457       1.3599448308       2.2223347025
H       3.3543491622       -5.7171238302       2.1094221614
C       2.0446063682       0.8667810629       2.9987098251
C       1.2973002576       -5.2592164383       2.8395871055
H       1.835661655       0.0991392729       3.7398894852
H       1.4808458101       -4.5280183734       3.623136366
C       2.9284086272       1.4198453587       -1.61103867
C       0.5703601379       -5.5915084147       -1.8183782684
H       2.2181035117       2.2194980305       -1.8256554954
H       1.2877376551       -6.3810920016       -2.0463052277
C       2.8154258496       0.0761715725       -2.057037933
C       0.698164609       -4.2284179533       -2.1961883235
H       2.017980767       -0.3401948914       -2.6661552617
H       1.5158157406       -3.7848860603       -2.7574486928
C       3.9263614517       -0.6365700885       -1.5600998632
C       -0.4292330488       -3.5384265482       -1.7042377551
H       4.1064901818       -1.6954815636       -1.7025327873
H       -0.6046803835       -2.4737185108       -1.8024847889
C       4.7306435756       0.2591087609       -0.8105450208
C       -1.2584463077       -4.4674581008       -1.0257970426
H       5.6432568453       -0.0085962531       -0.2778332047
H       -2.1888447421       -4.2241371482       -0.5125131967
C       4.1363185785       1.5566558595       -0.8496039043
C       -0.6627856309       -5.7625172263       -1.1059111204
C       -0.5769343705       0.1592639109       -2.8873149755
C       4.1167059151       -4.2729970993       -2.913580432
H       0.2205747853       0.863366922       -3.1824756726
H       3.3308435729       -4.9620112552       -3.2693823316
H       -1.4965994518       0.4631977917       -3.4217322983
H       5.0545866795       -4.5510302541       -3.4301503135
H       -0.2970834946       -0.8435409519       -3.2549646656
H       3.848105135       -3.253635263       -3.2419892887
C       -1.1148174453       2.0591347434       -0.6101304986
C       4.5776621046       -6.2804985421       -0.7132081311
H       -1.2896457936       2.238762106       0.464821519
H       4.716641329       -6.5117060694       0.357107437
H       -1.9843823005       2.4587510549       -1.164434221
H       5.4653952997       -6.6540647299       -1.2567788539
H       -0.230082944       2.6445895614       -0.9157161198
H       3.7038539078       -6.8495613741       -1.0758512048
C       -2.5636891531       -0.6267314857       -0.6743898355
C       6.0262373753       -3.5961149894       -0.5989901729
H       -2.5285916621       -1.7151233364       -0.8501580139
H       5.9965004018       -2.5005193247       -0.7235434275
H       -3.3493479802       -0.2013277298       -1.325839569
H       6.8339813793       -3.9906122141       -1.2428291317
H       -2.8761883418       -0.4760669099       0.3735245795
H       6.3028319828       -3.7970918641       0.4505694824
C       -1.6365553488       -0.5928664072       3.2231137785
C       4.9673416244       -3.8146840658       3.2581779152
H       -0.779298725       -0.0961506028       3.7095065665
H       4.0945775538       -4.3332579381       3.6912667465
H       -2.506763915       -0.4881000639       3.8974938143
H       5.8144832128       -3.952216449       3.9556501676
H       -1.8597148497       -0.0507866422       2.2890069127
H       5.2221454709       -4.3118509787       2.307338404
C       -2.9217408542       -3.2855243631       2.5598373922
C       6.2720642736       -1.0944563323       2.7670364651
H       -3.3927173169       -2.8248278934       1.672067145
H       6.7729560058       -1.5129070786       1.8747404197
H       -3.6240958546       -3.1879100157       3.4083336514
H       6.9457042923       -1.2325528088       3.633014379
H       -2.7955140909       -4.3611635553       2.3455373442
H       6.152040475       -0.0097926527       2.5997508652
C       -0.5795904529       -3.0539924493       4.5782603404
C       3.8639723992       -1.4197501557       4.6927002984
H       -0.5569595331       -4.15129098       4.6776470263
H       3.8371434036       -0.3283801052       4.843191948
H       -1.2119538291       -2.6614872391       5.3967297301
H       4.4689735432       -1.8510870997       5.5123090727
H       0.4464368405       -2.6742143774       4.7405793946
H       2.833409425       -1.8060109991       4.8024893773
Si       -0.8992245454       0.2190953672       -1.0143811586
Si       4.3748542967       -4.4229664388       -1.0357473617
Si       -1.2675365632       -2.42853277       2.9224054505
Si       4.6073540376       -1.9664569784       3.0329491246
Zr       2.557751159       0.1470646185       0.5519757477
Zr       0.8665593485       -4.4228856051       0.4139663781
Si       -1.0226630175       -7.1986337707       0.049983803
C       -2.7930653866       -7.1619521688       0.6780728537
H       -2.9519917921       -7.9385814852       1.4479176931
H       -3.0425616362       -6.1848491636       1.1270481165
H       -3.5056689619       -7.3464128652       -0.1460472301
C       -0.5632623106       -8.8498132866       -0.7238458701
H       -0.6607575248       -9.6702858949       0.0100842079
H       -1.2189633691       -9.0760156931       -1.5842248876
H       0.4796448615       -8.8464653606       -1.0879260284
Si       4.4547200244       2.9362662826       0.3845812585
C       6.20312254       2.8699227944       1.0692862885
H       6.9425583439       3.0927899226       0.278989184
H       6.3352080673       3.6093771677       1.8797221619
H       6.438813587       1.8726769123       1.479838902
C       4.0184546523       4.6221640412       -0.3251574566
H       4.0892738893       5.4068355277       0.4498349297
H       4.7024649324       4.8894038204       -1.1510409649
H       2.9885126939       4.6356343291       -0.7242146141
148
C58H84Si4Zr2  -->  rac(EBTHI)ZrCOT @ b3lyp/gd3bj/def2svpp
C       -0.7012447866       -0.5150738064       -0.0025454369
C       -2.9405898275       -3.3517304963       -1.0852763777
C       -1.8176334488       -0.733771859       0.6710070396
C       -1.8182709006       -3.7374601017       -0.4992848507
C       -2.9040604547       -0.9516288341       1.3956826053
C       -0.6704250913       -4.1288101767       0.0298187844
C       0.9782747135       -3.0166722062       2.811081873
C       -5.2124699896       -2.9411524232       2.6607046286
H       -5.2397005412       -2.1301138814       3.3824004299
C       2.3125834279       -3.0166369025       2.3073591598
C       -6.3009183436       -3.3153319058       1.8311006513
C       2.6428320024       -1.6761868144       1.9343007344
C       -5.8700712619       -4.4174659525       1.035742396
C       1.5024264576       -0.8732378524       2.1850888842
C       -4.5483558719       -4.7635090265       1.4433390479
H       1.4335381989       0.1961650841       2.0071100388
C       0.4788268311       -1.7010034381       2.7122864744
C       -4.1255061484       -3.8294209825       2.4160608542
H       -0.5071313484       -1.3820379474       3.0129366673
H       -3.158464923       -3.8256126957       2.9114382733
C       1.656677176       -2.1017454458       -2.3950312388
C       -6.1946046593       -2.080780443       -1.4553915746
H       -6.4338790201       -2.9918174953       -1.9993015116
C       1.6054159531       -3.4282335447       -1.9102289879
C       -5.1786762523       -1.1401524135       -1.7899950078
H       0.9663648006       -4.2159947061       -2.2906786228
H       -4.5344309309       -1.1691397055       -2.6563808511
C       2.5913992518       -3.5606179513       -0.8912157429
C       -5.2214076918       -0.0890938807       -0.844985595
H       2.8399880477       -4.4690546379       -0.3529494925
C       3.2668807676       -2.3164603949       -0.7593768518
C       -6.2661165069       -0.3798644848       0.0767637336
C       2.6955180164       -1.4178282884       -1.696608219
C       -6.8838993399       -1.5983489008       -0.3130951165
C       -0.8672561623       1.5947065619       -2.3701780326
C       -2.5107258487       -1.5975673773       -3.6884208327
H       -0.4438046245       0.8836985965       -3.0923847507
H       -2.1777537249       -0.8993250684       -2.9034775857
H       -0.5273245676       2.6102835225       -2.6486285129
H       -3.3806951715       -1.1505581557       -4.201386637
H       -1.9642986639       1.5682632401       -2.4909470662
H       -1.7102253959       -1.6723108688       -4.4416094465
C       1.38759113       1.7490909902       -0.2038230295
C       -4.514177065       -3.9166541445       -3.7833285788
H       1.4737290032       2.0956834578       0.8417690354
H       -4.9161736153       -4.8228308846       -3.2974903405
H       1.7195963158       2.5798286298       -0.8525422697
H       -4.2903591039       -4.177146816       -4.8350057192
H       2.0827738819       0.9095344568       -0.3315000544
H       -5.3078390471       -3.153092409       -3.8004181014
C       -1.4321896931       2.5318872324       0.4295667905
C       -1.5912691438       -4.5028198989       -3.6923578795
H       -2.3162364477       2.0867439421       0.9032830488
H       -0.6711274406       -4.5313294483       -3.0918607627
H       -1.7779206644       3.3460744746       -0.233534308
H       -1.3273300552       -4.1716721307       -4.7136024296
H       -0.824529698       2.9851509247       1.2310566207
H       -1.9771567606       -5.5325615583       -3.763546972
C       -1.4976201549       0.9854633466       3.4236920582
C       -1.4878941111       -6.8592746494       -1.3233466589
H       -0.6754597498       0.8916867459       2.6984792939
H       -2.4136536296       -6.314049694       -1.5615852574
H       -1.0704902727       0.9111501667       4.4402028632
H       -1.7656280113       -7.8703548664       -0.9739726395
H       -1.9192715693       1.9987617861       3.3104098482
H       -0.9234274592       -6.9764939347       -2.2638420466
C       -4.4261668419       0.5429491752       3.8145907793
C       1.3492778069       -6.5802373959       -0.5345364299
H       -4.6642789976       1.4658962863       3.2619284944
H       1.6474424346       -6.2291550434       -1.5357702133
H       -4.2209407211       0.8323746752       4.8628671067
H       1.304545624       -7.6854627667       -0.5748699035
H       -5.3259964444       -0.0938486152       3.8240205663
H       2.1477794817       -6.3185744549       0.1771988365
C       -2.5884218237       -1.7001395068       4.4779882435
C       -0.6687159846       -6.921079349       1.6398994313
H       -3.5361901351       -2.1859941291       4.7638727796
H       -1.4112608573       -6.4459484021       2.2965656064
H       -2.1690799693       -1.2391908062       5.3917156861
H       0.2681904538       -7.0218278414       2.2111113655
H       -1.8966663755       -2.4929431005       4.1576794237
H       -1.0257988862       -7.943864058       1.4186678703
Si       -0.4153437759       1.2589253703       -0.5535432127
Si       -2.8975631795       -3.3278665488       -2.9730120924
Si       -2.8586579349       -0.3252449751       3.1772554325
Si       -0.388998042       -6.0075090308       -0.0161916087
Zr       0.7841923138       -2.3163950502       0.2450350762
Zr       -4.4392693594       -2.3300675399       0.3388371115
C       3.3454902095       -0.1705561925       -2.2373013398
C       0.9569992732       -1.5001227907       -3.5778084924
C       0.3575978183       -4.1972065278       3.5003081671
C       3.248261634       -4.180332356       2.5024157812
C       -6.6587451654       -5.2716556306       0.0768372144
C       -3.8616845693       -6.0183072826       1.0018844952
C       -4.4861699848       1.2178630597       -0.861428553
C       -6.7577048557       0.6053390161       1.100071942
C       -6.3315499104       2.0283126082       0.7062893397
C       -4.8400766936       2.07793953       0.3595940509
H       -6.3695569788       0.3724341113       2.1033024243
H       -7.8583826547       0.540754328       1.1754126713
H       -4.270350658       1.7062661607       1.2255456125
H       -4.5149614175       3.1174999706       0.1883442692
H       -3.3997948595       1.0489671646       -0.9005419498
H       -4.752016067       1.7585173964       -1.790505559
C       -4.8260937715       -6.9909505839       0.3096065366
C       -5.7456269893       -6.255084992       -0.6664810752
H       -3.4052908651       -6.5050094593       1.8768022961
H       -3.0427451533       -5.7648401716       0.3192680252
H       -6.3589041331       -6.9691960263       -1.2431535655
H       -5.1249651412       -5.6969619444       -1.3905574411
H       -7.4215331446       -5.838973859       0.6476965426
H       -7.2188719206       -4.6632179535       -0.6492453566
H       -6.9268002724       2.362313898       -0.1652659813
H       -6.5534542939       2.726664041       1.5324151424
H       -4.2469440308       -7.7699904139       -0.2145235674
H       -5.4455847445       -7.5084288956       1.0675261697
C       1.4518036045       -5.1220968275       4.0560760392
C       2.5146453196       -5.4355579004       2.99774786
H       -0.2928824527       -4.7480432934       2.8060214461
H       -0.290608813       -3.8468123195       4.3204524074
H       1.9344948798       -4.6367685813       4.9262242573
H       0.9973842907       -6.0581352378       4.4249548084
H       2.0240521749       -5.9247332623       2.1421384248
H       3.2502915727       -6.1580500364       3.3924337366
H       3.8172545513       -4.4230083181       1.5899419822
H       4.0073882328       -3.8785892766       3.2517912605
C       1.8781625187       -0.4963593739       -4.292600804
C       2.4937045291       0.5137722849       -3.3136255639
H       0.6356232345       -2.2949856439       -4.2714542596
H       0.0409186774       -0.9869048124       -3.2551247248
H       2.6893355697       -1.0465467484       -4.8074656053
H       1.3088204652       0.0372599184       -5.0742104004
H       1.6878354331       1.0880836388       -2.8319895003
H       3.1142573519       1.2438407121       -3.8624537776
H       4.3032764684       -0.4948168653       -2.6938206907
H       3.6274932021       0.5462631784       -1.4498931049
C       -8.0546314121       -2.2217123142       0.3902332498
C       -7.6603416241       -2.6736111752       1.8097674313
H       -7.6488757923       -1.8023824466       2.4859049642
H       -8.8891735251       -1.498738494       0.4486602537
H       -8.4293941063       -3.0734495945       -0.196785212
H       -8.4192857746       -3.3715578577       2.2118110467
C       4.4148133792       -2.0091181359       0.1605050654
C       3.9580725168       -1.1930958066       1.3886889924
H       3.8498506692       -0.1317838267       1.1083157668
H       4.7368582217       -1.2311459851       2.1746113234
H       4.8823763293       -2.9512318754       0.4867460087
H       5.1964454962       -1.4488059198       -0.3831181354
148
C58H84Si4Zr2  --> meso(EBTHI)ZrCOT @ b3lyp/gd3bj/def2svpp
C       -1.2861676521       -0.6925913726       -0.4771314428
C       -3.4686304841       2.4456644533       0.1847008199
C       -2.5060804992       -0.6789935274       -0.9847033197
C       -2.545752646       2.526547115       -0.7453220258
C       -3.7258004102       -0.6437520558       -1.4885242985
C       -1.6179043831       2.6244650418       -1.6737488942
C       1.6530436096       -0.1577603004       -2.8117257939
C       -5.8558197918       3.1727973118       -1.3448062437
H       -5.3969999375       4.0003006113       -0.8148376072
C       0.3656623261       -0.5857503918       -3.2570140038
C       -5.358712452       2.5527436545       -2.5239524916
H       -4.4607528036       2.8283383949       -3.0673463642
C       -0.3250445449       0.548131921       -3.7500381855
C       -6.2915335357       1.5668785483       -2.9340136018
H       -1.3365897057       0.56598182       -4.1462527578
C       0.5556997276       1.6581378241       -3.6636199687
C       -7.3243193151       1.5177075198       -1.9573226
H       0.3478654647       2.670156351       -3.9896817333
C       1.7788697446       1.2395706749       -3.0929586392
C       -7.0579133992       2.5189655062       -0.9706428792
C       1.1577949628       1.4623658407       1.474041301
C       -5.7567165296       1.1796624611       1.914618187
H       -5.6189191056       2.1568750421       2.3642165369
C       0.4899723756       2.5311366009       0.830863587
C       -4.8022640953       0.126102923       1.9001571184
H       -0.3989672225       3.0276454919       1.2020875273
H       -3.8037988405       0.1636495406       2.3261052204
C       1.2526703144       2.9064084182       -0.3183774337
C       -5.3934538827       -0.9868609382       1.2580187061
H       1.0544389209       3.755377658       -0.9687696721
C       2.3788841328       2.0309563587       -0.397079322
C       -6.7011205139       -0.6028297313       0.8334230872
C       2.3272921495       1.155503223       0.7202974904
C       -6.9368939503       0.7381598567       1.2657663882
C       -1.6191860817       -1.5370303097       2.5029712778
C       -2.8024753716       2.768799984       3.2110421629
H       -1.6289729394       -0.4457747846       2.656534675
H       -1.9474488712       2.0908826417       3.0390950733
H       -1.0387583684       -1.9961964685       3.3246693552
H       -3.6280176022       2.1636009175       3.6226613313
H       -2.6567429638       -1.8941777764       2.5910117613
H       -2.5064723778       3.5024848895       3.9839483795
C       0.9906509512       -2.2110522204       1.0201807947
C       -4.840164645       4.692961836       1.9204568966
H       1.3946474142       -2.9531275215       0.3116224914
H       -5.1024581642       5.2858690315       1.025400269
H       1.2188674691       -2.575543466       2.0370902301
H       -4.6208752508       5.4107513638       2.7333628691
H       1.5294523751       -1.2686655879       0.859706749
H       -5.734580031       4.1221930722       2.2174500578
C       -1.4913379189       -3.7313982687       0.3516896918
C       -1.9508570977       4.9813810422       1.2264263495
H       -2.5718451638       -3.7879371574       0.1520389607
H       -1.347267518       4.7408027037       0.3365525185
H       -1.2637851406       -4.4233315373       1.1852431863
H       -1.2599027961       5.1145236976       2.0783088295
H       -0.9693571561       -4.1069280299       -0.5454456127
H       -2.4370300808       5.956449801       1.0420110339
C       -3.4260371905       -3.557701356       -2.6749006955
C       -3.1220824436       5.3014849343       -2.3210749142
H       -2.3396720295       -3.5823995526       -2.5019105955
H       -4.1397266045       4.9655727534       -2.5726448155
H       -3.6385681501       -4.1500107688       -3.5855535944
H       -2.9536721053       6.2625770387       -2.8421858594
H       -3.906784823       -4.0700359193       -1.8239481347
H       -3.0875152745       5.4967668904       -1.2366647551
C       -5.9980908009       -2.0921982684       -3.0679776875
C       -0.1888538075       5.1251051011       -2.8802546556
H       -6.3171807602       -2.9764352833       -2.4919229704
H       -0.0371994043       5.5994204973       -1.8932640397
H       -6.2652940826       -2.2803139486       -4.1226769036
H       -0.2992784521       5.9374539447       -3.6227543797
H       -6.588704456       -1.2356940846       -2.7143537955
H       0.7297231235       4.5683428121       -3.1283619793
C       -3.4643891505       -1.1292230389       -4.5467796265
C       -2.193016306       3.5375260417       -4.6303295361
H       -4.0246723111       -1.5458431622       -5.4044436195
H       -1.3522221898       3.0617940995       -5.1613193651
H       -2.4047491986       -1.4020329988       -4.6789682879
H       -2.5012629451       4.4218698241       -5.2192127343
H       -3.5309763204       -0.0289598461       -4.5916616031
H       -3.0323912003       2.8190554091       -4.6438129542
Si       -0.8807601436       -1.9926664711       0.8090960095
Si       -3.2753538925       3.656827785       1.6012104378
Si       -4.1262685976       -1.8077280665       -2.8964399417
Si       -1.7736798476       4.0731711475       -2.851591807
Zr       -0.0194442948       1.0581317918       -1.2674693067
Zr       -5.0767495443       0.951744095       -0.4989317287
C       3.470671487       0.3263550219       1.2566253014
C       0.9583072255       0.9084962643       2.8558794585
C       2.7027037986       -1.1306517219       -2.3369648729
C       -0.038053564       -2.0276030967       -3.3390459509
C       -6.4287373345       0.9740737581       -4.3156962932
C       -8.637639605       0.8378596877       -2.2424962317
C       -4.8865777454       -2.3968053941       1.1878746765
C       -7.6772946835       -1.6012876292       0.2656259015
C       -7.3228514383       -3.0150971472       0.7540991518
C       -5.8544423521       -3.3372473833       0.4569321754
H       -7.6615431293       -1.6009399338       -0.8366336228
H       -8.7071495092       -1.3351639317       0.5591868442
H       -5.6905624262       -3.2501880313       -0.6276873733
H       -5.6234579411       -4.3826891484       0.7255318354
H       -3.9036297559       -2.4230263832       0.7008891342
H       -4.7383285254       -2.7571312222       2.2235193556
C       -8.947868958       1.013003999       -3.7399010095
C       -7.8403536106       0.4034787056       -4.6061580532
H       -9.4389610448       1.2874070764       -1.6327480675
H       -8.6278680657       -0.2387596844       -1.9992592872
H       -8.0736580001       0.5522483145       -5.6747700918
H       -7.844399649       -0.6859251113       -4.442436027
H       -6.2108746866       1.7898278985       -5.0288917677
H       -5.6737850114       0.2019524503       -4.5195240323
H       -7.5082638594       -3.0870852287       1.8430940921
H       -7.9823266457       -3.7536555065       0.2649812007
H       -9.9137151834       0.536300619       -3.9853588563
H       -9.0543099639       2.0924816052       -3.9581482063
C       2.4211034255       -2.5325822168       -2.9023714564
C       0.9693185974       -2.9525221734       -2.6459318811
H       2.725553843       -1.1865065289       -1.2341078211
H       3.7042559322       -0.7861071059       -2.648428904
H       2.618710415       -2.5340607252       -3.9916586606
H       3.1153016389       -3.2619964216       -2.4489836444
H       0.7831357051       -2.9324148539       -1.5619775645
H       0.8033911489       -3.9930361338       -2.9752822235
H       -1.036067149       -2.1688986501       -2.9053692983
H       -0.1141511437       -2.3004267909       -4.4096021933
C       2.3368643419       0.7845665183       3.5314180111
C       3.2612801833       -0.1346620936       2.7210048753
H       0.2878362212       1.5622080844       3.4385070844
H       0.4903871376       -0.0878003304       2.8388116008
H       2.787356249       1.7907695026       3.6268484203
H       2.222736374       0.382968202       4.5542098257
H       2.8315053623       -1.14904238       2.733244713
H       4.2448499209       -0.2125396853       3.2163414829
H       4.3795048715       0.9552008074       1.2039856407
H       3.6923839815       -0.5515987168       0.6222973901
C       -7.9214221155       2.8180098857       0.2261845972
C       -8.1889478913       1.5495440672       1.0627175655
H       -7.4148562844       3.574379248       0.8470904024
H       -8.8835531598       3.2675981969       -0.08685036
H       -8.9410500531       0.9247195574       0.5567170174
H       -8.6240600266       1.8313325347       2.0392714135
C       2.9656794644       2.1331157626       -2.8538766618
C       3.4897767373       2.0555398664       -1.4100284719
H       3.7819842922       1.8868308375       -3.5595494565
H       2.6647409221       3.1695443597       -3.0841157485
H       4.1720676021       2.9068522388       -1.2216089782
H       4.0979554678       1.1452731727       -1.2881547328
154
C58H88Si6Zr2  -->  rac(Me2SiBTHI)ZrCOT @ b3lyp/gd3bj/def2svpp
C       -1.0401403608       0.3870602612       0.263240911
C       1.1269799936       3.1417131846       -1.3721982622
C       0.1180601059       0.7293104088       0.7938424454
C       0.0827050386       3.6412015993       -0.7424847041
C       1.2270871189       1.1261370385       1.3931466349
C       -1.0044017854       4.1141191548       -0.1510141068
C       -2.8447822857       3.2353948605       2.881672094
C       4.0216749212       3.1457955795       1.9619769339
H       4.3077739273       2.3990613315       2.7003919155
C       -4.0564205824       3.3149685408       2.1452490143
C       4.7901497762       3.5112138492       0.8115770469
C       -4.4539151114       1.9946104136       1.7494838982
C       4.038660588       4.5118667603       0.1246080719
C       -3.4709091832       1.1066087256       2.284728362
C       2.8819473083       4.8219609511       0.8957216223
H       -3.4663030062       0.024376212       2.1764886376
C       -2.4778396465       1.8631083651       2.954472192
C       2.8519027384       3.9545477421       2.0094623158
H       -1.6230673357       1.465807012       3.4918025755
H       2.0953389258       3.9593800268       2.7875738101
C       -3.872492592       1.1873950598       -3.0842070039
C       4.1966878547       1.5448482743       -1.8619253671
H       4.404875715       2.3401270012       -2.5745671763
C       -3.2630838611       2.2937769932       -2.5202093145
C       3.1154892821       0.6244916126       -1.9368539516
H       -2.5042390329       2.9179700907       -2.9881549497
H       2.3819433566       0.5514224354       -2.7310696062
C       -3.8324538344       2.5076350339       -1.1974712658
C       3.2094354852       -0.2516054207       -0.8289649166
H       -4.0148603462       3.5430084738       -0.8607613897
C       -4.9131632505       1.5079678123       -1.0391492329
C       4.3490962929       0.1321399751       -0.0690625396
C       -4.8919169213       0.7074530607       -2.1725780441
C       4.9843944927       1.2368503683       -0.7101328904
C       -1.1460520409       -1.7325657131       -2.029962481
C       -0.0180732218       1.2409034261       -3.5754989227
H       -1.7154019037       -1.0650478535       -2.6966160914
H       0.6227193446       0.3547856171       -3.4490869765
H       -1.437441749       -2.7747422503       -2.2597197477
H       -0.4030439728       1.2293549228       -4.6116006846
H       -0.0765298771       -1.6150966345       -2.2693102574
H       -0.8768181715       1.1199437461       -2.8957351343
C       -3.4072214192       -1.6128164918       -0.0173926528
C       2.4129733457       3.0616790762       -4.2609073567
H       -3.6754963144       -1.7811679023       1.0399810303
H       3.0356118699       3.9025263997       -3.9041599734
H       -3.7216019328       -2.508945105       -0.5832973047
H       2.1178066894       3.2887998925       -5.3021447249
H       -3.9789268947       -0.7538548462       -0.3947959452
H       3.0376928964       2.1551301197       -4.2895816207
C       -0.7712524063       -2.678574073       0.8915147288
C       -0.3137452717       4.2286642324       -3.9251222569
H       0.3078686246       -2.5565249281       1.051352618
H       -1.1775566564       4.4350303109       -3.2751991634
H       -0.9417984717       -3.6758104866       0.4434983153
H       -0.6978959872       3.8923483457       -4.9060927972
H       -1.2562139735       -2.6711364483       1.8828860913
H       0.2242602       5.1783853837       -4.08140714
C       0.0086858178       -0.6095387173       3.6637018117
C       -0.5570952965       6.7790596155       -1.8316626082
H       -0.9354544508       -0.538860509       3.101375823
H       0.4455080549       6.3648940969       -2.0125503445
H       -0.2248999283       -0.608922257       4.7444658006
H       -0.444718488       7.8515094866       -1.5879144858
H       0.4567785771       -1.5880632787       3.4182434899
H       -1.119654793       6.7102220155       -2.7765177211
C       2.864738058       0.1878615724       4.0010409321
C       -3.3068266025       6.0469727748       -0.9526566996
H       3.1695411085       -0.8029286831       3.6259958274
H       -3.4530335577       5.5244737295       -1.9146952121
H       2.7000736139       0.0886357934       5.0909517295
H       -3.5563198047       7.113290849       -1.1088999875
H       3.7057436111       0.886433604       3.8628187716
H       -4.0316104835       5.6373416391       -0.234812351
C       0.7761802167       2.3475604271       4.2425637177
C       -1.2030900247       7.0466882633       1.1005789324
H       1.685618128       2.8615167374       4.6015143019
H       -1.1683955717       6.5139633151       2.0621364256
H       0.1813107391       2.0805846088       5.135309579
H       -1.9998584184       7.8104087432       1.1620104674
H       0.1928723541       3.066717942       3.6470878786
H       -0.2472438589       7.5844392003       0.9867012403
Si       -1.5503039437       -1.3562587541       -0.2207215967
Si       0.831423603       2.893665901       -3.2220935534
Si       1.2273296315       0.7847279474       3.2482087704
Si       -1.4945084239       5.9223742555       -0.4147300703
Zr       -2.2057104712       2.2879704901       0.4714481395
Zr       2.7173303828       2.2508713644       0.0225374212
C       -5.7615145302       -0.4780759851       -2.5104595862
C       -3.5789104033       0.5146380237       -4.4001409064
C       -2.2377703715       4.40590355       3.6081520276
C       -4.8805405504       4.5736358659       2.0843790478
C       4.4081435733       5.2754273619       -1.1221225446
C       1.9973831614       5.990635954       0.5980285563
C       2.4059962945       -1.4831105237       -0.5389560497
C       4.8471341153       -0.6652139594       1.1071049043
C       4.2892044295       -2.0948109758       1.0646399075
C       2.7787669827       -2.1017137516       0.8157773985
H       4.5638225631       -0.1879875886       2.0584341546
H       5.9485365801       -0.6918483407       1.0927524488
H       2.2805441778       -1.528349716       1.6147005626
H       2.3916292219       -3.1324822936       0.8709923711
H       1.3315787892       -1.2530640577       -0.5676497231
H       2.5874890372       -2.2174180342       -1.3477283694
C       2.68904838       6.9687772062       -0.360911767
C       3.2794929006       6.2187101481       -1.5600153614
H       1.7207787171       6.4912011159       1.5410476375
H       1.0599273256       5.6395340929       0.1492197303
H       3.6602751609       6.9260676579       -2.3167773751
H       2.4807829251       5.6245368947       -2.0395504024
H       5.3255135471       5.8612493393       -0.919744793
H       4.66441516       4.5926976631       -1.9497334309
H       4.795585308       -2.6600522571       0.2588079235
H       4.5223215424       -2.6130973147       2.0114513454
H       1.9689532694       7.7324468952       -0.6974640427
H       3.4998803965       7.5043926411       0.1697079936
C       -3.3096444861       5.4740243729       3.8813235637
C       -4.1280075243       5.7956689953       2.6256719971
H       -1.4102144561       4.8422625459       3.0233820256
H       -1.7929268498       4.062584837       4.5567903032
H       -3.9877758682       5.1091183345       4.6766085328
H       -2.8316150102       6.3919626558       4.2659109758
H       -3.4501205776       6.1794871182       1.8501127107
H       -4.8483260333       6.6051704009       2.8372879334
H       -5.2533193443       4.7737739394       1.0669529555
H       -5.787388948       4.4010728237       2.694903049
C       -4.7165737385       -0.4313468992       -4.8159148505
C       -5.1497487544       -1.3189349914       -3.6413935187
H       -3.3863836314       1.2655754018       -5.1880606729
H       -2.6454049202       -0.0753441589       -4.3183417686
H       -5.5877653384       0.1594096281       -5.1598669123
H       -4.3942810831       -1.0510119105       -5.6716039091
H       -4.2664836643       -1.8655655034       -3.2569663117
H       -5.8751191044       -2.0807551166       -3.9783082654
H       -6.7596883689       -0.120990826       -2.835649772
H       -5.940339063       -1.1048159915       -1.6198058108
Si       -5.8442535817       1.4966970179       0.5687310693
C       -7.2611374872       2.7523628325       0.559643141
H       -8.0853102909       2.3534420692       -0.060793658
H       -7.6602585308       2.9364066147       1.5740079427
H       -6.9602165984       3.719327204       0.1235683524
C       -6.5875596903       -0.1597211912       1.0890146604
H       -7.0569795148       -0.0596459896       2.0851758188
H       -7.3740244196       -0.4694323782       0.3770357201
H       -5.8412873371       -0.9680409396       1.1396933007
Si       6.1590917835       2.453796875       0.0948006193
C       7.2472052528       3.3294026153       -1.1675591749
H       7.695699464       4.2435155831       -0.7379510118
H       8.0711375852       2.6589576482       -1.4741492956
H       6.6943098237       3.617374262       -2.0764761905
C       7.2300803659       1.7403701833       1.4691847218
H       6.6317127292       1.3272619422       2.2978670659
H       7.8922312275       0.9399380337       1.0928630183
H       7.8697494506       2.5419303489       1.8827336955
140
C54H80Si4Zr2  -->  (THI)2ZrCOT iso 1 @ b3lyp/gd3bj/def2svpp
C       -0.3545313763       0.1834289963       0.3146992048
C       -2.2158459103       -3.10570723       -0.9305367402
C       -1.4195257444       -0.2361552705       0.9629593315
C       -1.1160205163       -3.1921021795       -0.2228650946
C       -2.4613029533       -0.6928270038       1.6346882437
C       -0.0069098486       -3.2638028087       0.485175614
C       3.563466445       -1.7443466566       1.4648519061
C       -3.5434345838       -3.8024109895       2.0439030164
H       -2.5242570197       -3.8801007928       2.4138371645
C       3.3245051451       -0.3406055428       1.4998440177
C       -4.5699837226       -2.9800349892       2.5810452502
H       -4.5106656422       -2.3826177885       3.4845882329
C       2.0948139541       -0.1331550777       2.1875250665
C       -5.7364243984       -3.148881022       1.7939272177
H       1.6417043801       0.8318866099       2.4005861926
C       1.585722734       -1.3929470852       2.585645253
C       -5.4266223633       -4.0690015401       0.7482204415
H       0.6516508909       -1.5694333707       3.1121287057
C       2.4986419148       -2.3851262133       2.1398299093
C       -4.077040337       -4.4758571094       0.9153374713
H       2.4409873303       -3.4502957267       2.3279941017
H       -3.5498033443       -5.1919617285       0.2936416748
C       1.7860138905       -0.4987454559       -2.4595354883
C       -4.6686434064       -1.3816370046       -1.9937547199
H       -4.5283242593       -2.103335826       -2.7918503952
C       0.7450620213       -1.4716357753       -2.4471795452
C       -3.7834284995       -0.3238158322       -1.6571139713
H       -0.2888149382       -1.2968057026       -2.7337975317
H       -2.8280014681       -0.1045973072       -2.1315475564
C       1.3102621673       -2.7145245097       -2.0718714651
C       -4.3710958926       0.418049761       -0.6013555172
H       0.7933969637       -3.6627548839       -2.0220926159
C       2.6725443331       -2.4975679894       -1.7426950688
C       -5.5943909839       -0.2132074119       -0.2408763304
H       3.3855161473       -3.2652594815       -1.4415092134
C       2.9758120015       -1.1269174238       -2.0097920409
C       -5.7809256585       -1.31948869       -1.118763651
H       -6.6465649935       -1.9751413797       -1.1444608816
C       -0.9115308037       2.3938255063       -1.8036586384
C       -2.1037704815       -2.89351969       -4.0631010692
H       -0.8443736241       1.5303636505       -2.4855925772
H       -2.5483834063       -1.8914279338       -3.9381345217
H       -0.4016599758       3.2500190138       -2.2829206276
H       -2.5570723305       -3.3566760681       -4.9598542706
H       -1.9778048065       2.6535320631       -1.7067740908
H       -1.0281726582       -2.758293558       -4.2702824312
C       1.6865011265       2.4687319297       -0.0946852953
C       -4.052151776       -4.8651984728       -2.7467488491
H       2.0264253198       2.6550426321       0.9389356109
H       -4.2207754167       -5.5982456246       -1.9391532249
H       1.8587947217       3.395974916       -0.6714185944
H       -4.0625288544       -5.4203002518       -3.7037581667
H       2.3308274151       1.6837614381       -0.5123404982
H       -4.9110124092       -4.1754264329       -2.7522359996
C       -0.8852721413       3.1985530811       1.1762499719
C       -1.1267792287       -5.4653430709       -2.7144356102
H       -1.9329606246       3.0013834701       1.4514916872
H       -0.1847895049       -5.3087073604       -2.1643713599
H       -0.8298192952       4.2272453522       0.7709171304
H       -0.8738951275       -5.6311329519       -3.7781880472
H       -0.2870026818       3.1726454656       2.1033152302
H       -1.5742352349       -6.3995696285       -2.3318010771
C       -1.1980714983       0.9219806903       3.9777360131
C       -0.9499122242       -6.2318176038       0.9101990857
H       -0.1801360914       0.7321824837       3.6003779777
H       -1.8582958816       -6.0970001668       1.5201184657
H       -1.1452417255       1.0018793413       5.0796571613
H       -0.5365035476       -7.2295704531       1.1501448248
H       -1.5261226223       1.896810326       3.5815016172
H       -1.2457469757       -6.2329589372       -0.1499979217
C       -4.0943749994       0.1013122885       4.2042620725
C       1.9885170486       -5.5688279783       0.5841623608
H       -4.1553327273       1.2037146415       4.2382463339
H       1.8479456186       -5.7914685317       -0.4903678515
H       -4.2122175789       -0.2657003822       5.2410960115
H       2.2933317931       -6.5079167226       1.0824532147
H       -4.9570186605       -0.256955107       3.6180340128
H       2.8234095911       -4.8518195672       0.6613878542
C       -1.8502284845       -2.0028534226       4.4330314114
C       0.4050699715       -4.892812503       3.2009803779
H       -2.6402758519       -2.7622066845       4.5511339301
H       1.0085960994       -4.0971470929       3.6641486363
H       -1.5173180065       -1.7133429681       5.4474744174
H       0.7951005087       -5.8649919213       3.5585199291
H       -1.0018870661       -2.4918699009       3.9269907647
H       -0.6224106598       -4.79251154       3.5938500772
Si       -0.1551263478       1.9960692299       -0.1020090271
Si       -2.3609727786       -4.0217508532       -2.5534363935
Si       -2.4112440284       -0.4482743337       3.4895578724
Si       0.3524173607       -4.9081647956       1.2980187378
Zr       1.3073283867       -1.4180828063       0.0912698244
Zr       -3.7999244535       -1.9962682958       0.3179563399
C       4.3382904996       -0.5081887935       -2.1686041493
C       1.789599621       0.8465830947       -3.139537867
C       4.9072991766       -2.3035966849       1.0973323954
C       4.4027238345       0.6754427379       1.2043959323
C       -7.1495858008       -2.7657079934       2.1481669718
C       -6.4795053608       -4.6312605343       -0.172766028
C       -3.9485720637       1.7429454013       -0.0507361525
C       -6.5232534896       0.3755644809       0.7911369892
C       -6.2791380927       1.8851458176       0.9362327789
C       -4.7883632664       2.1679440061       1.1567349971
H       -6.3550271997       -0.0873687555       1.77859692
H       -7.5737181995       0.1662323117       0.5246491069
H       -4.4447008807       1.6119188441       2.0444382752
H       -4.6228926666       3.2395682217       1.3646599294
H       -2.8882222954       1.7146411019       0.217319058
H       -4.0551368988       2.496269821       -0.8553198597
C       -7.8678113219       -4.5475143426       0.4854102048
C       -8.1537075633       -3.1492068208       1.0505319732
H       -6.2362519696       -5.6785979692       -0.4189595232
H       -6.5017955974       -4.0982845456       -1.139189643
H       -9.1773393368       -3.10889565       1.4620669338
H       -8.1227741586       -2.4069721482       0.2330610803
H       -7.4106628972       -3.3189588114       3.0719295419
H       -7.2440027655       -1.6998237729       2.4074357332
H       -6.6248220975       2.4085279483       0.0240631396
H       -6.8754156154       2.2770668873       1.7788767945
H       -8.6448904544       -4.8293785058       -0.2467395165
H       -7.9242083195       -5.284375967       1.3094720636
C       5.9675034753       -1.3597479553       1.6952917602
C       5.8350009393       0.0652673963       1.137250423
H       5.0538484767       -2.3771021905       0.005034535
H       5.0158463997       -3.3248815757       1.4999505983
H       5.8466165554       -1.3502673842       2.7944789899
H       6.9839103597       -1.7386374028       1.4866090843
H       6.1803613303       0.0547145584       0.0892237989
H       6.53490599       0.7316913293       1.6696896747
H       4.2080161442       1.2305914777       0.2748355672
H       4.3591456       1.434487987       2.0045490216
C       3.1828782013       1.1390835813       -3.7202080017
C       4.2723608333       0.9475949757       -2.658993349
H       1.0307276956       0.8482815321       -3.940156459
H       1.5118186477       1.6634766022       -2.461247582
H       3.3797072794       0.4607430103       -4.5724610662
H       3.2117913437       2.1692643794       -4.1163620671
H       4.066621748       1.6257371793       -1.8117541045
H       5.2582287981       1.2421247205       -3.0591437715
H       4.887443636       -1.1124623741       -2.9170311671
H       4.930688698       -0.5736390119       -1.2465603958
140
C54H80Si4Zr2  -->  (THI)2ZrCOT iso 2 @ b3lyp/gd3bj/def2svpp
C       0.3011793063       -0.2060603313       -0.1693764813
C       2.193523253       -3.4500140666       -0.1586513171
C       -0.1772643828       -1.1427584321       0.6256337385
C       2.6434962374       -2.481287506       0.6137147887
C       -0.6305424599       -2.0946871063       1.4158827528
C       3.0699010726       -1.4999772714       1.3847146458
C       2.5017046067       1.5692614998       3.1163956552
C       0.0721724407       -4.618424989       3.1295248857
H       -0.388298773       -3.8942438518       3.7881251018
C       2.7977639768       2.6410423269       2.2325483977
C       -0.5860892071       -5.6900905739       2.4759378237
H       -1.6432847869       -5.9334813044       2.5663401277
C       1.6435770462       2.859904742       1.4203142289
C       0.4002355192       -6.4491240805       1.7743365457
H       1.52134936       3.6525465388       0.6840817186
C       0.6366464924       1.9496286193       1.8274045415
C       1.6584772567       -5.8210806118       1.9864023266
H       -0.364089004       1.8892600143       1.4155986879
C       1.1803681132       1.1206542222       2.8382271653
C       1.4449585042       -4.6745290884       2.7972613536
H       0.6685571868       0.3190357467       3.3575090078
H       2.2040985127       -3.9683176984       3.1197064491
C       3.0099382368       1.3525391735       -1.9052836021
C       -0.2387863146       -4.3908324505       -1.8782562255
H       0.5990893783       -4.2098987566       -2.5380964879
C       3.4726777395       0.0270403581       -1.6651316061
C       -1.1779660365       -3.4231602707       -1.4570600103
H       3.1469122563       -0.8590900356       -2.1973858252
H       -1.1471197266       -2.3676795462       -1.7017790391
C       4.4799427121       0.0855106401       -0.6721187382
C       -2.1668268381       -4.0748998551       -0.6683674248
H       5.0544834565       -0.7507702792       -0.2910530719
C       4.5862142777       1.4300714783       -0.234909985
C       -1.825156295       -5.4526668904       -0.5951582688
H       5.2976872292       1.8040010546       0.4996731726
C       3.6920948016       2.2237004448       -1.015319533
C       -0.6084552393       -5.6383491072       -1.3130321683
H       -0.1096954167       -6.5907343811       -1.4805536796
C       -0.5391877155       -0.0988036697       -3.1791132974
C       2.5319769755       -2.9787975949       -3.2591834363
H       0.5225638988       -0.3493177149       -3.3308585779
H       1.7287065864       -2.2590881555       -3.0298037974
H       -0.8272630941       0.6529956641       -3.9369556135
H       2.1448915342       -3.6817926607       -4.0194483224
H       -1.1234283622       -1.0129722591       -3.3873951282
H       3.3617503658       -2.4242521247       -3.7332693809
C       -0.8544711929       2.4186489166       -1.3194279264
C       3.0388507409       -5.7565033109       -2.1514656975
H       -1.5110010675       2.7584703054       -0.497348501
H       3.5240047115       -6.4042779883       -1.4025074357
H       -1.2320903555       2.8755916331       -2.2524960882
H       3.5729721973       -5.905377455       -3.1089571641
H       0.1502014757       2.8222844354       -1.1231280767
H       2.0056988804       -6.1132261621       -2.2911975062
C       -2.6985489854       0.0731326841       -1.0460464377
C       5.002989328       -3.5822300726       -1.5198241606
H       -2.8807607877       -1.0122339278       -1.0518361496
H       5.221170693       -2.5440813299       -1.2234297883
H       -3.3520102195       0.5312554808       -1.8125803048
H       5.513647596       -3.7740345209       -2.4820021919
H       -3.0079146375       0.4594124758       -0.0602709434
H       5.4460171251       -4.250096146       -0.7613502975
C       -2.4274234015       0.054003901       2.8107734319
C       5.2867320147       -3.5548185022       2.184647269
H       -1.7442852014       0.8667740092       2.5207000155
H       4.5647889602       -4.36704042       2.0146487162
H       -2.8879587357       0.3288221561       3.7781909532
H       5.9556150097       -3.8538445444       3.0136075636
H       -3.2325080464       0.0030028119       2.0571528093
H       5.8980567854       -3.4555619478       1.2721159693
C       -2.9634653756       -2.8204884808       3.4205473668
C       5.8044522542       -0.618808836       2.5180271727
H       -3.8240149784       -2.7054878031       2.7405716666
H       6.4673690194       -0.8396794807       1.6615435769
H       -3.3162972485       -2.5776771529       4.4406776286
H       6.4282243066       -0.6326503654       3.4306035687
H       -2.6661067587       -3.8818374898       3.414039028
H       5.4236299227       0.4033781939       2.3804673623
C       -0.4061647436       -1.5590069569       4.499619571
C       3.7661241641       -2.1095172274       4.3826309797
H       -0.6846301214       -2.3221155328       5.2491379808
H       2.8498751144       -1.5238517366       4.5586525336
H       -0.4788867248       -0.5790323512       5.0049601576
H       4.5222425569       -1.7971049874       5.1264309785
H       0.6495466556       -1.7258815683       4.2278300684
H       3.5260363898       -3.1678235203       4.5903329055
Si       -0.8936554182       0.5159336375       -1.4102440847
Si       3.1464393244       -3.9133082954       -1.7006665916
Si       -1.5596605177       -1.623765261       2.9686024426
Si       4.4221753228       -1.9252754728       2.6021143469
Zr       2.3491176488       0.5572063134       0.6002312382
Zr       0.1363161498       -4.1171132658       0.6255653018
C       3.6600532886       3.7240103585       -1.1545413747
C       2.1827574533       1.8616892419       -3.0566437737
C       3.3689994132       1.2410200295       4.3024909436
C       3.9913967403       3.5449147115       2.4106966435
C       0.2766537725       -7.8068089173       1.134445971
C       2.9617260651       -6.412981978       1.5252446663
C       -3.4649751976       -3.5240666269       -0.1475764924
C       -2.7793335627       -6.4985666667       -0.0747704907
C       -4.215404729       -5.9517442166       -0.0870021629
C       -4.2715215556       -4.5896812642       0.6121423821
H       -2.5323959562       -6.8178802899       0.9516776454
H       -2.704554446       -7.4050378836       -0.7007781547
H       -3.8664745682       -4.7040875883       1.6321159925
H       -5.3155739938       -4.2500693044       0.7265129702
H       -3.2865105773       -2.6419956355       0.4880657528
H       -4.0580380948       -3.1649097462       -1.0103561503
C       2.8105701485       -7.9062595064       1.1908785413
C       1.5496480623       -8.1886287794       0.3670584942
H       3.7192176297       -6.286222977       2.3161771365
H       3.3414340942       -5.8579336903       0.6527662777
H       1.5064071879       -9.2560947777       0.0881406433
H       1.6024664004       -7.6162787034       -0.5746598947
H       0.1071772499       -8.547998366       1.9407666597
H       -0.6028101077       -7.8753623478       0.4768692216
H       -4.5652222956       -5.8488208466       -1.1319837289
H       -4.8918593218       -6.6690143545       0.4099430143
H       3.7070541478       -8.2569632646       0.650101894
H       2.7602050962       -8.4878631622       2.131411478
C       4.1774923559       2.4800241407       4.7184985415
C       4.9390876436       3.0611131865       3.5219104424
H       4.0688826779       0.4230915049       4.0886803963
H       2.735384507       0.8895131456       5.133830794
H       3.4951117501       3.248657933       5.1296068299
H       4.8823831707       2.2112632873       5.5246963109
H       5.6190041185       2.2871128914       3.1237606587
H       5.580515642       3.9004407946       3.8420789475
H       4.5583079263       3.6836843025       1.4767511444
H       3.6066611104       4.5491715557       2.6750285469
C       2.6020144026       3.293714319       -3.4229900127
C       2.6186865625       4.1930565211       -2.1822546713
H       2.3046877095       1.1876956263       -3.9209378178
H       1.1104104966       1.8610557649       -2.8231371361
H       3.6104450566       3.2820738701       -3.8795037937
H       1.9106867972       3.6999808605       -4.1818715788
H       1.6121571428       4.1901093767       -1.7255457383
H       2.8292452473       5.2393908109       -2.4638154643
H       4.6658217025       4.0464378038       -1.488592802
H       3.4925890856       4.2326181152       -0.1927283165
84
C32H48OSi2Zr --> Acetone6Memb. rac(EBTHI) Complex @ b3lyp/gd3bj/def2tzvp
C      -0.5826688349      -1.0460946299      -1.4239562214
C      0.4303941256      1.0713476324      -2.5382985379
C      -0.0951941114      -0.0705878636      -2.1099399787
C      -1.975344865      -3.7193791522      -0.8483378995
C      3.3662317914      1.7020057442      -3.4546178775
C      -1.2945133352      -2.9008265134      -3.6984884101
C      1.0059897169      2.218110399      -5.3134934001
C      -3.5306513838      -1.4381926189      -2.2356369889
C      1.8126442837      -0.6253511448      -4.6996028013
C      -1.3475585971      -0.9385102492      2.1805209207
C      2.0024342978      1.0682616929      1.5367117935
C      -2.3300565396      -0.6692913612      1.1982293076
C      2.4215425162      0.7980169281      0.2094777006
C      -2.5744874951      0.7185318656      1.1844500968
C      2.3993600636      -0.5966874539      0.0191809561
C      -1.7245607622      1.3147104506      2.1450890823
C      1.960878597      -1.1940046933      1.2317327346
C      -0.9746522493      0.2914710777      2.779885888
C      1.7475267019      -0.1725238572      2.1821171812
C      1.8797223569      -2.6808119132      1.4187676705
C      -1.7475398375      2.7809948191      2.4626693441
C      1.9603438413      -3.4108288635      0.0744496085
C      -2.5535249642      3.5708438845      1.4233066761
C      3.0933884495      -2.8551017337      -0.7889240778
C      -3.8478654786      2.8503442721      1.0390252371
C      2.830481344      -1.3943470164      -1.1711680739
C      -3.5571564217      1.5010035024      0.3705015627
Si      -1.8495572945      -2.2559835053      -2.0225350154
Si      1.656190565      1.0900489565      -3.9498544642
Zr      -0.0731102582      0.2927229986      0.4087122813
C      1.2891568955      -0.3574870249      3.5975058996
C      0.0315764052      0.4754330266      3.8756797031
H      4.0316459251      1.6816179449      -4.3218915354
H      -2.760909104      -4.4045982794      -1.1764310653
H      3.3399808943      2.7267233568      -3.0822148526
H      -1.0367171116      -4.2770768517      -0.8329837296
H      3.8112599439      1.0744161012      -2.6819021164
H      -2.1976357296      -3.4246516559      0.1776861998
H      2.465002494      -0.5792192149      -5.5755107586
H      -4.2524625756      -2.1450148661      -2.6531430888
H      2.235514561      -1.3555531904      -4.0109735282
H      -3.9388339907      -1.0562648788      -1.3003546882
H      0.8415274465      -0.9994890651      -5.0265629852
H      -3.4487161735      -0.595740706      -2.9260689999
H      1.6907567447      2.1979505154      -6.1654851515
H      -1.9753354394      -3.6690718278      -4.0732736318
H      0.0284106849      1.8802483554      -5.6633985894
H      -1.2648992945      -2.0907232751      -4.4299047734
H      0.9072700757      3.2567464234      -4.9959649111
H      -0.2937314554      -3.3333984663      -3.6419715865
H      0.29874377      1.5316742851      3.9427177696
H      1.0757860534      -1.4138207674      3.7687071499
H      -0.3976655296      0.2052742327      4.8454572476
H      2.0832103542      -0.0875324299      4.2993655284
H      1.9355704355      2.0455376383      1.9899749751
H      -0.9687377583      -1.9137683039      2.4403041394
H      2.7162342823      1.5281493365      -0.5232278047
H      -2.8411780519      -1.4033652606      0.6033975122
H      2.0526666736      -1.3618154009      -1.9337325073
H      -3.1544192215      1.6767449828      -0.6278616706
H      3.7245691726      -0.9512573474      -1.61387908
H      -4.4795504304      0.9289300114      0.2463854303
H      2.7111345332      -3.0046278953      2.0558970571
H      -2.1943778324      2.9137790139      3.4552383829
H      0.9674980224      -2.9673811919      1.9473055887
H      -0.7340986664      3.1847894096      2.5310183951
H      4.036677236      -2.929685283      -0.2376130318
H      -4.4576184582      2.6896380164      1.9347540447
H      3.2088792317      -3.4543123978      -1.6946133472
H      -4.4371002744      3.4743331707      0.3636143945
H      2.0971607803      -4.4806613162      0.2449262003
H      -2.7767394141      4.5651021918      1.8163885005
H      1.015861266      -3.2841090159      -0.4584934831
H      -1.9405255183      3.694307948      0.530482036
C      -0.2072146981      2.3362121478      -1.8773129222
O      -0.537323862      2.018588561      -0.5346210881
C      0.7649302167      3.5155355581      -1.8477545571
H      1.0396883454      3.8488100521      -2.8485708555
H      0.2876898513      4.3475242912      -1.3283976732
H      1.6710635183      3.2531301888      -1.3054369271
C      -1.48914599      2.732013928      -2.6144334063
H      -2.187272297      1.895223291      -2.6126445015
H      -1.9616630149      3.5857942388      -2.1244628626
H      -1.2759674536      2.9970128213      -3.6507640998
91
C37H50OSi2Zr --> Acetophenone6Memb. rac(EBTHI) Complex iso1 @ b3lyp/gd3bj/def2tzvp
C      0.1321855663      -0.3847578893      0.0786093192
C      -1.4859803777      -1.1337468859      -1.811588576
C      -0.6894026459      -0.8776980239      -0.7803687416
C      1.6649035669      -0.1162303983      2.7165978896
C      -1.0993278494      -3.1674149572      -4.1757669163
C      -0.2386023186      -2.4499329239      2.2509368833
C      -3.5665056149      -3.2960554044      -2.3785956556
C      -1.3868182246      0.3322376834      2.6832542804
C      -0.8683899363      -4.0937511458      -1.2713940533
C      1.6768646756      2.9288027681      -0.1083693429
C      1.5142430117      1.4249869905      -3.7668598823
C      0.485222248      2.6885657532      0.6155724701
C      1.1586796425      0.056622216      -3.660474982
C      -0.5936860366      3.237773185      -0.106972119
C      1.9966479847      -0.5399738756      -2.7001877409
C      -0.0686215245      3.8064547675      -1.2917184129
C      2.8728955286      0.463199598      -2.204171311
C      1.339363373      3.6313235335      -1.292186176
C      2.6024647694      1.669853502      -2.8856021233
C      3.9573754349      0.1703643596      -1.2087431993
C      -0.906548504      4.5645798267      -2.2777589399
C      3.7523458159      -1.2003231546      -0.5559503382
C      -2.4032015107      4.3481621695      -2.0263072134
C      3.4234929805      -2.2677160429      -1.6001837937
C      -2.7517620705      4.401014955      -0.5370127422
C      2.0836590467      -1.9746105696      -2.2841552675
C      -2.0481842777      3.2859715972      0.2467789765
Si      0.0411100641      -0.6216057201      1.9145974331
Si      -1.7290090503      -2.8852293393      -2.4240184219
C      3.3013670724      2.9811718149      -2.6840598538
C      2.2950022294      4.0905218319      -2.3517666005
H      -1.2123188557      -4.2218115034      -4.4419018015
H      1.5939629051      -0.1914661419      3.8044801681
H      -1.6524984849      -2.5805974389      -4.9096637614
H      2.4746544905      -0.7726298009      2.3918038635
H      -0.0426322764      -2.91438136      -4.2688152819
H      1.9537014026      0.9065111489      2.4712360038
H      -1.0928750051      -5.1158743423      -1.587196742
H      -1.5025063723      0.0469754075      3.7324057767
H      0.2150532238      -3.980280558      -1.2660364336
H      -1.2516530029      1.412599124      2.6470247648
H      -1.2202424358      -3.9776845161      -0.2455742842
H      -2.3203275612      0.1059496688      2.1658004073
H      -3.7279023546      -4.3077972332      -2.760162929
H      -0.2218755714      -2.6606154905      3.3230892172
H      -3.9485118349      -3.2571782729      -1.3571276637
H      -1.2079169906      -2.7686290362      1.8618120104
H      -4.1702448233      -2.613730826      -2.9772192121
H      0.5280446001      -3.0624634766      1.7728738156
H      1.7339472556      4.3581378827      -3.2489991922
H      4.0201193949      2.8810493065      -1.8691807066
H      2.8189028104      4.9977129808      -2.0353103059
H      3.8802459141      3.2505141603      -3.5719387322
H      1.0658188818      2.1426349226      -4.4367952822
H      2.6691610504      2.642184369      0.2005408908
H      0.3907126548      -0.4444192215      -4.2229084146
H      0.4219626867      2.2154078016      1.5772576078
H      1.2743953228      -2.2048592466      -1.5913601611
H      -2.5215233098      2.3313346865      0.0135527866
H      1.9494451981      -2.623649621      -3.1516032179
H      -2.1661480633      3.4433112584      1.3211865182
H      4.925032873      0.1839375479      -1.7239498543
H      -0.664901198      5.6304828282      -2.187735833
H      4.0149166171      0.9457731954      -0.4411643224
H      -0.6579023887      4.2844372878      -3.3047824383
H      4.2222811891      -2.2993245706      -2.3486535727
H      -2.4610962042      5.3750765696      -0.1283633489
H      3.387667998      -3.2549735164      -1.1346759731
H      -3.8313956417      4.3089535784      -0.4051886419
H      4.6465434828      -1.476355743      0.0066331626
H      -2.9767400117      5.0986983804      -2.575045653
H      2.9265974749      -1.1373065028      0.1553718039
H      -2.6767659013      3.3690505523      -2.4142724617
C      -2.2960658251      0.1050450406      -2.3008087765
O      -1.4836940992      1.2622208419      -2.1450836376
C      -2.628082218      -0.0283589386      -3.789876712
H      -3.3246917341      -0.843352065      -3.9825594913
H      -3.0739126209      0.8964741631      -4.1506185441
H      -1.7159146504      -0.2011337436      -4.3558021508
C      -3.5720929844      0.3344710389      -1.4757284746
C      -3.8271663705      -0.3556469811      -0.2942919533
C      -4.4831180929      1.3197273355      -1.8650659629
C      -4.9448533225      -0.0674242356      0.4822487834
H      -3.1391757097      -1.1218202114      0.0284908345
C      -5.59823341      1.6139949137      -1.0948545042
H      -4.3114301043      1.882040575      -2.7712529909
C      -5.8342958154      0.9215367573      0.0882992791
H      -5.1151337901      -0.6172846181      1.3994359339
H      -6.2831315058      2.3884754069      -1.41669994
H      -6.7023759679      1.1510060241      0.6927146291
Zr      0.4464281234      1.2695152364      -1.5259588962
91
C37H50OSi2Zr --> Acetophenone6Memb. rac(EBTHI) Complex iso2 @ b3lyp/gd3bj/def2tzvp
C      0.7679517435      0.4075488291      1.2742580103
C      1.7991303431      -1.3270369343      -0.3646480936
C      1.4065932544      -0.4436821237      0.546032109
C      0.1756553259      2.2140986344      3.6830836753
C      3.6971203366      -1.0409181146      -2.8315191763
C      2.8095013906      0.6978502764      3.4845790092
C      4.4218117733      -2.9587586076      -0.5553145857
C      0.244985294      -0.852237309      4.035078965
C      4.5701542398      -0.0213690106      -0.0672050934
C      -2.771659623      1.40197363      0.7995112478
C      -1.067946129      0.9665542755      -2.7331305097
C      -2.3951979848      0.3904295069      1.7150656059
C      0.3323281022      0.8731835504      -2.5230738287
C      -2.7424355944      -0.8586189287      1.1616070147
C      0.7165055499      1.9344587808      -1.6829842865
C      -3.3099317754      -0.6227990788      -0.1122040433
C      -0.4470909486      2.6866211791      -1.3676966355
C      -3.3515260887      0.7772664158      -0.3342053917
C      -1.5454905141      2.1130122134      -2.0415756198
C      -0.401529159      3.9423977855      -0.5475099835
C      -3.8516545797      -1.7162585788      -0.9854053592
C      0.941563761      4.0798709055      0.1763709259
C      -3.4482465116      -3.1034216119      -0.4690902189
C      2.1100822741      3.7896238613      -0.7664996551
C      -3.5751561499      -3.2013524393      1.0527009661
C      2.0863532941      2.3304291021      -1.2329320707
C      -2.6238607716      -2.2263009843      1.7576264548
Si      0.9712366086      0.6122042914      3.1036987256
Si      3.570676422      -1.3285201401      -0.9797769322
Zr      -0.8693106573      0.2613281739      -0.3597833324
C      -2.9645887698      2.5933009302      -1.997022055
C      -3.9037566653      1.468928472      -1.5438370558
H      4.7402587999      -1.1134045219      -3.1506895011
H      0.2276110069      2.2940878788      4.7717096174
H      3.1217938418      -1.7779144906      -3.3923891256
H      0.7002353386      3.0751119857      3.2640699599
H      3.3362081949      -0.0482199784      -3.1056067633
H      -0.8721084248      2.2959527197      3.3921815519
H      5.6255148648      -0.152751167      -0.3203874643
H      0.4105495074      -0.7447616138      5.1102009181
H      4.2961821999      0.9995403656      -0.3226460723
H      -0.8257502038      -0.9698651016      3.871328766
H      4.4732995691      -0.1349690556      1.0135855353
H      0.7301735093      -1.776279942      3.7129123679
H      5.5034326031      -2.8147582539      -0.6231285802
H      2.9870131478      0.8661677682      4.549623872
H      4.1948318832      -3.2718829659      0.4658977711
H      3.3024560829      -0.2353525314      3.2042204023
H      4.1565191947      -3.7685937829      -1.2311174164
H      3.2887709837      1.5067382785      2.9296694195
H      -4.0217029886      0.7416972614      -2.3492718713
H      -3.0355817983      3.4337157041      -1.3047631712
H      -4.9032675092      1.8654769737      -1.3402089609
H      -3.2750097956      2.9737059105      -2.9741398442
H      -1.6597731508      0.3158881065      -3.3590337067
H      -2.6596388274      2.4629222438      0.9536658123
H      0.9873897297      0.1278153164      -2.9382272892
H      -1.9706558452      0.5512950271      2.689091162
H      2.3948194784      1.6919373579      -0.4063473871
H      -1.6014869943      -2.5899111253      1.6575238651
H      2.8048209016      2.1724627988      -2.0398667316
H      -2.8423880149      -2.1862087171      2.8273750765
H      -0.5439018346      4.8038101248      -1.2105556843
H      -4.9447691375      -1.6332833586      -1.0082075788
H      -1.2218983453      3.9801837056      0.1730008466
H      -3.5179569515      -1.5952167689      -2.0194293823
H      2.0511779312      4.4582764301      -1.6317703342
H      -4.606600277      -2.9816852783      1.3489815266
H      3.0595688319      3.998863532      -0.2692271677
H      -3.3629476445      -4.2210091161      1.3812242031
H      1.0292988188      5.0821653105      0.6005352789
H      -4.0683123216      -3.8632993453      -0.9493615242
H      0.9742709342      3.3716681566      1.007063885
H      -2.4130917902      -3.2921422677      -0.7531762467
C      0.6771389185      -2.3899899486      -0.6783817728
O      -0.5661709885      -1.7193687905      -0.6729405049
C      0.6566837249      -3.4449982705      0.4336904107
H      0.4552744628      -2.9454850868      1.3796129519
H      -0.1192208988      -4.1886197083      0.2460816597
H      1.617270815      -3.9502475567      0.525036778
C      0.8873188174      -3.035152043      -2.0495901228
C      1.7127091456      -4.1445802366      -2.2277930079
C      0.2392961197      -2.5200460217      -3.1709662351
C      1.9285640085      -4.686408668      -3.489252144
H      2.1947964434      -4.6016886445      -1.3780123816
C      0.4509454899      -3.05562811      -4.434242759
H      -0.4489348222      -1.7022548912      -3.0412339628
C      1.3085464379      -4.135957532      -4.6030338515
H      2.5798394276      -5.5444835862      -3.5980954953
H      -0.0597609352      -2.6297317622      -5.2888789781
H      1.4781704432      -4.5536487096      -5.5869477303
98
C42H52OSi2Zr --> Benzophenone6Memb. rac(EBTHI) Complex @ b3lyp/gd3bj/def2tzvp
C      0.7829587992      0.381515412      1.2555613624
C      1.8118235896      -1.3454361194      -0.3943008448
C      1.4135948349      -0.4618605999      0.5145655846
C      0.318824824      2.233589564      3.6492986675
C      3.7135919313      -0.9209868052      -2.8412866237
C      2.8503443945      0.5392647606      3.4525930897
C      4.4637381022      -2.9514774474      -0.6699002978
C      0.195019545      -0.8113857867      4.0620662289
C      4.5603693936      -0.0415834454      -0.0195180017
C      -2.7397896152      1.3834852177      0.8273658903
C      -1.1051130239      0.9368294124      -2.7396983511
C      -2.326788694      0.3826307218      1.7376505122
C      0.2988258542      0.8545095374      -2.5495506395
C      -2.6751156536      -0.8757856904      1.2038807843
C      0.6862822312      1.9181016307      -1.7139942085
C      -3.2919948269      -0.6514854802      -0.0497452227
C      -0.4789051053      2.660317737      -1.381156218
C      -3.3471273141      0.7461344654      -0.2839142793
C      -1.5826787794      2.0777354014      -2.0396867652
C      -0.4309640323      3.919194476      -0.5659135992
C      -3.8799438283      -1.7492355695      -0.8848935418
C      0.9185063573      4.0657724458      0.1436610413
C      -3.4485357232      -3.131390171      -0.3826529731
C      2.0785866592      3.7823755705      -0.8114747469
C      -3.4821022978      -3.2284268085      1.1442432932
C      2.0587968741      2.3237930137      -1.2798960322
C      -2.5045537877      -2.2413571011      1.7946058199
Si      1.0071221079      0.5771975708      3.0863286793
Si      3.586064969      -1.3118720453      -1.0084401171
Zr      -0.8669357838      0.2349596351      -0.3684588288
C      -3.0048031443      2.5477667916      -1.9727667369
C      -3.9294690319      1.4238682394      -1.4874614931
H      4.7590447436      -0.9639918695      -3.158535891
H      0.3604871796      2.3147646733      4.7382777063
H      3.1513760409      -1.6359223      -3.4426898887
H      0.9014747251      3.0579492233      3.2337871722
H      3.3406563996      0.0793913308      -3.0647829947
H      -0.7185158236      2.3775707462      3.3432029126
H      5.5975359955      -0.0541704637      -0.3653268379
H      0.5200183938      -0.7637514842      5.1050170073
H      4.1934181      0.9776368314      -0.114398047
H      -0.8931771394      -0.7631415636      4.0542266157
H      4.5641447048      -0.2985840948      1.0409846697
H      0.4801576763      -1.785298285      3.6627388178
H      5.5172741362      -2.7451885672      -0.4646136135
H      3.0457242593      0.7134074753      4.5135384596
H      4.0516707838      -3.4667715821      0.1991011596
H      3.2754768228      -0.4314516029      3.1881770448
H      4.4198889313      -3.6301529035      -1.5197165409
H      3.3828607961      1.3005755625      2.8797962565
H      -4.0617764832      0.688301211      -2.2830989729
H      -3.0679012875      3.3963479907      -1.2897866516
H      -4.9258183681      1.819072848      -1.266424347
H      -3.3368213684      2.9140365409      -2.948123742
H      -1.7010299206      0.2803378991      -3.3556702479
H      -2.6279633215      2.4460457581      0.9690345313
H      0.9532047886      0.1134883323      -2.9732720442
H      -1.8729116405      0.5579727287      2.6949309061
H      2.3802771146      1.6856323761      -0.4582035967
H      -1.4840530288      -2.5930863565      1.6400159966
H      2.7699796967      2.1721702588      -2.0940443835
H      -2.6640182821      -2.2033904105      2.874316079
H      -0.5839485467      4.7772005057      -1.2310720378
H      -4.9724291436      -1.6627310638      -0.8464621377
H      -1.2439865937      3.9565041107      0.1626741334
H      -3.6051040379      -1.6349352998      -1.9369664964
H      2.0070404115      4.451397296      -1.6755068973
H      -4.4977473242      -3.025259228      1.5012694873
H      3.0321662718      3.9965560891      -0.3241971571
H      -3.2310042062      -4.2435247725      1.4567322291
H      1.0044098878      5.0690172723      0.5659682453
H      -4.09186907      -3.8960617613      -0.8237459875
H      0.9641115931      3.3589924048      0.9747896196
H      -2.4324490159      -3.3157881673      -0.7236361183
C      0.7037241327      -2.4061286473      -0.7292709396
O      -0.5495864288      -1.7469030213      -0.7130922576
C      0.947018282      -3.0026546412      -2.118464614
C      1.8529310726      -4.044884228      -2.3044561476
C      0.2667969236      -2.5125939127      -3.2285431747
C      2.1165203184      -4.5445019951      -3.5726610537
H      2.3457199473      -4.480284864      -1.4484941016
C      0.5242836068      -3.0102409674      -4.500424854
H      -0.4790925174      -1.7489184827      -3.0845333281
C      1.461095959      -4.0201151736      -4.6806294135
H      2.8287754478      -5.3508879914      -3.6938210509
H      -0.0124647841      -2.6100175044      -5.3514350429
H      1.6653915644      -4.4071540378      -5.6705160748
C      0.6321997065      -3.5296164584      0.3175013544
C      -0.2062505716      -4.6208347658      0.0778205284
C      1.3133396842      -3.4766872749      1.5277689998
C      -0.3814161827      -5.6113492072      1.0304740801
H      -0.7260048976      -4.689855451      -0.8673444373
C      1.1456937      -4.4718086287      2.4873055491
H      1.9761708063      -2.6488446692      1.7279156313
C      0.2928678813      -5.5385055945      2.2465100793
H      -1.0429258425      -6.4435875649      0.8253377981
H      1.6839966577      -4.4072364588      3.4245482731
H      0.1582458281      -6.3108415917      2.9927884355
87
C32H50OSi3Zr --> Acetone6Memb. rac(Me2SiBTHI) Complex @ b3lyp/gd3bj/def2tzvp
C     -0.9691698746     -0.04775461     0.0235489373
C     0.1113921145     -1.6894154006     -1.6765650435
C     -0.309180247     -0.8580526071     -0.7299128814
C     -1.9239081809     1.4997220273     2.513495011
C     2.0470447925     -1.1129131691     -4.0789857128
C     1.008772774     0.842113194     2.0974024389
C     2.658132811     -3.3380435294     -2.0876249505
C     -0.945275991     -1.4170148887     2.775918784
C     2.8877430953     -0.4658620854     -1.1995135139
C     -4.3842487367     0.6216826863     0.0037291192
C     -2.9233440775     0.5227200131     -3.9116060314
C     -4.0562909661     -0.6162407576     0.6034115481
C     -1.5164501204     0.4795964545     -3.7955241856
C     -4.512167832     -1.6465046256     -0.238402491
C     -1.1218342989     1.506789535     -2.9161216922
C     -5.0824771565     -1.0483009455     -1.3863529451
C     -2.2902756929     2.1749136741     -2.4709680831
C     -5.046999306     0.3741917852     -1.2318767283
C     -3.4229730733     1.5990093416     -3.1110358523
C     -2.2308407395     3.3567869093     -1.5425821072
C     -5.7039845624     -1.8632030775     -2.4873509566
C     -0.8410395949     3.5185332573     -0.9188199365
C     -5.3221911176     -3.3439353917     -2.3765361112
C     0.2639205852     3.3484810109     -1.9603387784
C     -5.4389428397     -3.8494916631     -0.9376841132
C     0.260270406     1.9274015327     -2.5314925476
C     -4.4479735056     -3.1243105895     -0.0206695631
Si     -0.7405596725     0.2029023597     1.8425725311
Si     1.8815021998     -1.630724465     -2.276999481
Zr     -2.6327948689     -0.2661971374     -1.5701082503
H     3.1022127341     -1.0934010111     -4.3644852884
H     -1.6544694883     1.7488298478     3.5429118105
H     1.536163914     -1.8062693675     -4.748216056
H     -1.862405342     2.4178431194     1.9255386257
H     1.6389302794     -0.1167496943     -4.2510891335
H     -2.9634044882     1.173251658     2.5162735314
H     3.9241975838     -0.4507741752     -1.5462939064
H     -0.7845625216     -1.281002813     3.8483437052
H     2.5196916511     0.5591251571     -1.2099288126
H     -1.9379474984     -1.8480898991     2.6369849563
H     2.8894977365     -0.8078530251     -0.1631510207
H     -0.2178142422     -2.148124193     2.4161028
H     3.70988442     -3.2965436863     -2.3832238015
H     1.2052656521     1.0447148458     3.1531317742
H     2.6173172449     -3.6705633282     -1.048457684
H     1.7428279379     0.113969462     1.7487058343
H     2.1743678988     -4.0980347454     -2.7020118032
H     1.1719343453     1.7675195109     1.5409717329
H     -3.5185544867     -0.1371474685     -4.5244208881
H     -4.1668644357     1.5921226388     0.4207131542
H     -0.8552033836     -0.201997789     -4.3022807208
H     -3.5870522732     -0.7564526348     1.5613754481
H     0.6503428436     1.2405064858     -1.7799154916
H     -3.4377995273     -3.4734448356     -0.2400045402
H     0.9258077616     1.8612626337     -3.3942356709
H     -4.6506140973     -3.3557414414     1.0279211977
H     -2.4841375468     4.2608009714     -2.1074855018
H     -6.7932624749     -1.7565766924     -2.4285022397
H     -2.9800494331     3.279276485     -0.7536019846
H     -5.4197206704     -1.4839335869     -3.469992203
H     0.1156274267     4.0721820088     -2.7686250907
H     -6.4607388499     -3.6894129422     -0.576831691
H     1.2390231307     3.563438075     -1.5180374888
H     -5.2552310689     -4.9253049853     -0.8995941818
H     -0.7683082514     4.4960200926     -0.4375026044
H     -5.9591032514     -3.9330144133     -3.0399931785
H     -0.7072677589     2.763767676     -0.1413252311
H     -4.2900277836     -3.4679135812     -2.7097221953
C     -0.9387579761     -2.7765628453     -2.0720146555
O     -2.2328236231     -2.202254519     -1.9750974788
C     -0.7509082954     -3.2477731207     -3.5137023838
H     0.2080775971     -3.7435243439     -3.6639544892
H     -1.5444868048     -3.9558880886     -3.7554512185
H     -0.8228470139     -2.4085334462     -4.2028375676
C     -0.8612103498     -3.9656168294     -1.1115711897
H     -1.0440662731     -3.625010643     -0.0922218565
H     -1.6112093059     -4.7149934572     -1.3730750302
H     0.1244306837     -4.431236248     -1.1471788703
Si     -5.1992204475     1.6806499451     -2.5545111474
C     -5.7065557076     3.3284189943     -1.8257117358
H     -5.5162163893     4.1400934815     -2.531165107
H     -6.7766044364     3.3182828139     -1.6055813684
H     -5.1803938571     3.5591530831     -0.900206711
C     -6.3710091374     1.2356771611     -3.9443227141
H     -7.3648111977     1.0030620235     -3.5559882352
H     -6.4669495314     2.0828697134     -4.6274804628
H     -6.0298890046     0.3791275983     -4.5244551241
94
C37H52OSi3Zr --> Acetophenone6Memb. rac(Me2SiBTHI) Complex iso1 @ b3lyp/gd3bj/def2tzvp
C     -0.8791866     0.58612439     0.00
C     -2.4903756     0.92665539     -2.011753
C     -1.7665336     0.66553139     -0.928513
C     0.4610974     0.19566539     2.751265
C     -2.9138576     -0.91530261     -4.522985
C     -1.8727346     -1.52960561     1.880823
C     -5.2995476     0.15447239     -2.943978
C     -2.3685046     1.41279039     2.568309
C     -3.5114196     -1.94320561     -1.701756
C     1.8638844     2.67094039     0.51224
C     1.5282244     1.72585439     -3.5478
C     0.6260334     3.21168839     0.927626
C     0.5670634     0.69414339     -3.616847
C     0.2877084     4.26042639     0.053628
C     0.9154564     -0.28899961     -2.67071
C     1.2969944     4.34410639     -0.933587
C     2.0866754     0.14508239     -1.999834
C     2.3123504     3.37748639     -0.640264
C     2.5052264     1.38582539     -2.559292
C     2.7619064     -0.69355361     -0.949538
C     1.2700694     5.39051339     -2.01321
C     1.8705794     -1.85230061     -0.49166
C     -0.1096936     6.05055839     -2.123223
C     1.2127334     -2.55756461     -1.676842
C     -0.6784856     6.41338439     -0.750273
C     0.2629834     -1.61040661     -2.416268
C     -0.9018236     5.16444439     0.109628
Si     -1.1548126     0.20543439     1.790765
Si     -3.5128766     -0.42427761     -2.807453
Zr     0.3444564     1.99459139     -1.372783
H     -3.5237036     -1.73821161     -4.90535
H     0.2888384     -0.20548361     3.753213
H     -2.9887176     -0.09106861     -5.233061
H     1.1976554     -0.44519361     2.262582
H     -1.8770586     -1.25227261     -4.504918
H     0.9026824     1.18488139     2.866248
H     -4.1142666     -2.73161161     -2.159483
H     -2.4940696     1.21080739     3.635123
H     -2.5143126     -2.34606761     -1.5277
H     -2.0500436     2.44983839     2.455005
H     -3.9506276     -1.71252161     -0.729728
H     -3.3463996     1.32374639     2.0915
H     -5.9043616     -0.62695261     -3.411836
H     -2.0266856     -1.83697961     2.918179
H     -5.7193306     0.35939139     -1.957872
H     -2.8327656     -1.58208961     1.365232
H     -5.4095266     1.06117839     -3.539073
H     -1.2055006     -2.25499161     1.410551
H     1.5304304     2.61735939     -4.156404
H     2.3798314     1.85535739     0.993348
H     -0.2738766     0.64954539     -4.28694
H     0.0581694     2.91759639     1.792362
H     -0.6340986     -1.46140761     -1.814013
H     -1.7804906     4.63027239     -0.252427
H     -0.0616956     -2.05479761     -3.359113
H     -1.1051626     5.44501339     1.146026
H     3.6939744     -1.09299961     -1.364561
H     2.0269374     6.14905839     -1.782337
H     3.0536974     -0.09236161     -0.087364
H     1.5536394     4.97018339     -2.979248
H     1.9879684     -2.91327861     -2.363472
H     0.0125054     7.09336439     -0.24016
H     0.6626964     -3.43769861     -1.337132
H     -1.6232876     6.94847639     -0.864547
H     2.4619494     -2.55806861     0.09535
H     -0.0354906     6.94200639     -2.750154
H     1.0871274     -1.46431161     0.162033
H     -0.7906616     5.35367239     -2.613022
C     -2.5112116     2.42837539     -2.427235
O     -1.2488346     2.99916339     -2.10643
C     -2.7034676     2.55663939     -3.941493
H     -3.6886726     2.21727039     -4.258806
H     -2.5874356     3.59680239     -4.239242
H     -1.9444966     1.97444039     -4.458267
Si     3.6098314     2.66818239     -1.778276
C     5.0463974     1.95852039     -0.810811
H     5.6556724     1.30921939     -1.443267
H     5.6830514     2.76887039     -0.448191
H     4.7249264     1.37780439     0.053005
C     4.2562764     3.87513039     -3.05386
H     4.6571244     4.77041139     -2.57401
H     5.0629444     3.40937239     -3.624712
H     3.4891034     4.19016539     -3.760289
C     -3.5722656     3.24120139     -1.672829
C     -3.7880846     4.57929239     -2.013734
C     -4.2775546     2.72103939     -0.592746
C     -4.6769666     5.36776539     -1.298895
H     -3.2349566     5.02103439     -2.830412
C     -5.1705766     3.50668339     0.12911
H     -4.1183036     1.69297639     -0.305125
C     -5.3744326     4.83372039     -0.219838
H     -4.8215076     6.40351339     -1.579676
H     -5.7021636     3.07814139     0.969474
H     -6.0663676     5.44804139     0.341791
94
C37H52OSi3Zr --> Acetophenone6Memb. rac(Me2SiBTHI) Complex iso2 @ b3lyp/gd3bj/def2tzvp
C     -0.8932773286     0.5875429871   -0.0207423779
C     -2.4804538704     0.8950362223     -2.0565493322
C     -1.7725249851     0.6372546593     -0.9626216265
C     0.3719100254     0.249250784     2.7700720454
C     -2.8333687075     -0.792879248     -4.6608780335
C     -1.9410569753     -1.500596704     1.8664065507
C     -5.2796022354     -0.0837111613     -2.9687561098
C     -2.4519140046     1.4567315472     2.4795499056
C     -3.3270479523     -2.0538015779     -1.8915153389
C     1.8414169574     2.6910985919     0.5171870466
C     1.581368346     1.6525129364     -3.5143169822
C     0.6064239094     3.2732295716     0.8870122013
C     0.615072603     0.6227391427     -3.5779214739
C     0.3150060857     4.3017484733     -0.0269057029
C     0.9513357214     -0.3437570599     -2.6114069025
C     1.3455191612     4.3262325432     -0.9956779861
C     2.1156932081     0.0971398247     -1.9337623967
C     2.3328033183     3.3523439542     -0.6443161672
C     2.5461218633     1.3238783783     -2.5094359789
C     2.7740193933     -0.7231901131     -0.8586065506
C     1.3650625837     5.327855666     -2.1179254367
C     1.8811948223     -1.8812638636     -0.4015003286
C     0.0123166173     6.0335332295     -2.2676644949
C     1.2392594147     -2.5983618792     -1.5884877686
C     -0.5471901533     6.4654804216     -0.9114061699
C     0.2932205598     -1.6566548247     -2.3384300658
C     -0.842364211     5.248109778     -0.0283161014
Si     -1.2168083013     0.2307867317     1.7666223928
Si     -3.4343160049     -0.4755298507     -2.9102358126
Zr     0.3542799701     1.9743097878     -1.3766272472
H     -3.4567010826     -1.5527009221     -5.1397150819
H     0.1760106308     -0.1190744855     3.7801606095
H     -2.8821595747     0.1127767862     -5.266484354
H     1.1211992426     -0.4052522943     2.3202434514
H     -1.8038412246     -1.1535557     -4.6719778138
H     0.8084096766     1.2433369834     2.8623011311
H     -3.9268220213     -2.8266199956     -2.3796734331
H     -2.6663495318     1.2390053591     3.5288436004
H     -2.3197325482     -2.4451663799     -1.7713998116
H     -2.0919613927     2.4849728132     2.4171268058
H     -3.7447031445     -1.8943375018     -0.8956882191
H     -3.3920447454     1.4042042003     1.9259532894
H     -5.8259878219     -1.0178167479     -3.1246310914
H     -2.12518262     -1.7932881843     2.9030305885
H     -5.6286122338     0.3477553687     -2.0284120144
H     -2.8868811792     -1.5557888     1.3248465218
H     -5.5458643283     0.5916773167     -3.7785836709
H     -1.2643959741     -2.234635314     1.4239847919
H     1.6070439947     2.5275612947     -4.1463795679
H     2.3293817643     1.8828173419     1.0382796511
H     -0.2213859989     0.5730172644     -4.2533424472
H     0.0128856723     3.0168201798     1.7472405659
H     -0.5937522284     -1.4897256586     -1.728227106
H     -1.7237477117     4.7354220015     -0.4137906217
H     -0.045889225     -2.1094870942     -3.2722194181
H     -1.0702913088     5.5580899814     0.9945586658
H     3.7164976527     -1.1222416975     -1.2495643935
H     2.147720407     6.067289784     -1.9131017419
H     3.0453653006     -0.1085979909     0.0008729081
H     1.6400703542     4.8575684791     -3.0632351442
H     2.0221378159     -2.9560124151     -2.265366886
H     0.1750216294     7.1189402218     -0.4100914018
H     0.6883911437     -3.4776829875     -1.2479524729
H     -1.459837546     7.0491763648     -1.0483682634
H     2.4680197156     -2.5793235103     0.1990790211
H     0.1255678599     6.8977631519     -2.925571777
H     1.0882218186     -1.4909662642     0.2399109313
H     -0.6951927884     5.3492965743     -2.7395758462
C     -2.5233672835     2.4346562071     -2.3915183841
O     -1.2513720845     2.9756733124     -2.0989589161
Si     3.6511274916     2.6059382078     -1.7322729858
C     5.0565680162     1.9037669832     -0.7151055136
H     5.6661719506     1.2228676532     -1.3129984436
H     5.7004933077     2.7161331336     -0.3700749392
H     4.7105163779     1.3600352797     0.1630167332
C     4.3467601574     3.7776375033     -3.0150045099
H     4.7418616526     4.6804210367     -2.5445341151
H     5.1664448063     3.2905056579     -3.5483277565
H     3.6058499588     4.0825331522     -3.7530202724
C     -3.5547809292     3.118410158     -1.486572348
C     -2.8321212137     2.6734715617     -3.8701929329
C     -4.1379233355     2.7593086833     -4.3504258491
C     -1.7906668994     2.819177811     -4.7852922075
C     -4.3963738315     2.9301074908     -5.7054741615
H     -4.9704525748     2.696891713     -3.6670439372
C     -2.0415338932     2.989302748     -6.1399620326
H     -0.77707652     2.8145496496     -4.4218776089
C     -3.3485256314     3.0333010827     -6.6104932335
H     -5.4208239787     2.987948245     -6.0511374282
H     -1.2128860503     3.0924329685     -6.8293754605
H     -3.5474838532     3.1629656934     -7.6664005383
H     -3.6251447705     4.1827164577     -1.715883365
H     -4.5410713882     2.66836305     -1.5935295719
H     -3.2419717011     2.9929684886     -0.4508966039
101
C42H54OSi3Zr --> Benzophenone6Memb. rac(Me2SiBTHI) Complex @ b3lyp/gd3bj/def2tzvp
C     -2.32655502     0.26315789     0.00
C     -0.18214402     -0.19926411     -1.399954
C     -1.20975902     0.14713489     -0.630169
C     -4.44295002     0.96426989     2.136035
C     0.64900098     1.06615089     -4.138134
C     -2.20398902     2.88750289     1.448747
C     2.62447598     1.09283389     -1.79196
C     -1.55485402     0.31786189     2.98598
C     0.20096398     2.82392489     -1.650788
C     -4.85273802     -2.13044311     0.324344
C     -3.51806502     -1.96519511     -3.625835
C     -3.72882702     -2.33834811     1.155488
C     -2.71888202     -0.80196411     -3.697311
C     -3.03233202     -3.46397011     0.680702
C     -3.45010002     0.25831289     -3.129237
C     -3.69933202     -3.93095611     -0.475789
C     -4.69584102     -0.25313011     -2.68598
C     -4.86574602     -3.12921711     -0.691681
C     -4.77085402     -1.63447311     -3.020016
C     -5.74681302     0.62857889     -2.06948
C     -3.23496902     -5.14898311     -1.226016
C     -5.18616002     2.00655289     -1.703018
C     -1.81574302     -5.55826811     -0.813702
C     -4.31632802     2.57570189     -2.822981
C     -1.63371602     -5.52749711     0.704691
C     -3.07739102     1.70300289     -3.040841
C     -1.81690702     -4.11159311     1.261651
Si     -2.63260002     1.06755389     1.639819
Si     0.79618098     1.14847189     -2.267593
Zr     -2.96011002     -1.58255611     -1.233479
H     1.28159598     1.83149089     -4.595854
H     -4.61894902     1.60804089     3.001579
H     0.96704798     0.09570589     -4.520365
H     -5.08987602     1.31412889     1.329547
H     -0.37575202     1.24283289     -4.467047
H     -4.76088102     -0.04172511     2.407156
H     0.74233298     3.60881889     -2.185759
H     -1.81076702     0.72911889     3.965781
H     -0.86305602     3.00409689     -1.785026
H     -1.65392002     -0.76727511     3.036305
H     0.42652998     2.93686189     -0.588556
H     -0.50267002     0.53661889     2.795542
H     3.00913998     2.11578589     -1.772527
H     -2.39539602     3.43434289     2.375364
H     2.77713798     0.66258989     -0.800855
H     -1.15204602     3.01551689     1.189693
H     3.22333298     0.52835889     -2.504223
H     -2.79697402     3.34964389     0.656777
H     -3.23879802     -2.94144411     -3.992638
H     -5.58080302     -1.34458111     0.447126
H     -1.73214902     -0.73104411     -4.1211
H     -3.47002002     -1.77462311     2.034385
H     -2.39242302     1.84433189     -2.205231
H     -0.93731702     -3.51409311     1.025595
H     -2.54261202     2.00922589     -3.941886
H     -1.89812002     -4.13719511     2.351171
H     -6.56775802     0.74847389     -2.785104
H     -3.93206902     -5.97023311     -1.023488
H     -6.18817002     0.16511789     -1.186131
H     -3.27029902     -4.98737911     -2.304712
H     -4.90084802     2.62773689     -3.747415
H     -2.35948102     -6.20304611     1.170524
H     -4.00958502     3.59620289     -2.584117
H     -0.64123602     -5.89569111     0.971413
H     -6.00922902     2.68569989     -1.471374
H     -1.60091102     -6.55687411     -1.200542
H     -4.57748302     1.91816689     -0.800798
H     -1.10655402     -4.86638911     -1.268697
C     0.12262598     -1.73832011     -1.381491
O     -1.11301402     -2.42320811     -1.295656
Si     -5.87080502     -2.92695211     -2.250247
C     -7.60517102     -2.33533811     -1.87051
H     -8.08952702     -1.95277911     -2.771553
H     -8.20419202     -3.16790211     -1.494279
H     -7.62524902     -1.54678411     -1.11923
C     -5.95853002     -4.46466311     -3.312674
H     -6.35262602     -5.30894511     -2.743228
H     -6.62621602     -4.28885011     -4.159282
H     -4.98717802     -4.75541811     -3.711036
C     0.94830498     -2.17170011     -0.161487
C     1.41224998     -3.48829811     -0.099381
C     1.17754298     -1.33775111     0.925164
C     2.07317698     -3.95909311     1.023388
H     1.24122498     -4.14903211     -0.938239
C     1.84040898     -1.80580211     2.056848
H     0.82705998     -0.31749411     0.892884
C     2.28782298     -3.11735511     2.111987
H     2.41970198     -4.98443911     1.053459
H     2.00191998     -1.14080411     2.895835
H     2.80183698     -3.48325911     2.991496
C     0.84245498     -2.14714311     -2.67001
C     2.21883898     -1.97986111     -2.80718
C     0.13431598     -2.69731911     -3.733189
C     2.86194098     -2.29763311     -3.995788
H     2.79580098     -1.61303411     -1.971918
C     0.77264998     -3.02032311     -4.924814
H     -0.91914702     -2.88592911     -3.612233
C     2.13833698     -2.80896011     -5.066878
H     3.93165798     -2.15420311     -4.081602
H     0.20104598     -3.44250611     -5.741827
H     2.63704798     -3.05692911     -5.994884
84
C32H48OSi2Zr --> 3a+acetone Complex @ b3lyp/gd3bj/def2tzvp
C      1.9890906114      0.6744135411      3.6128269342
C      1.5060129325      -0.3151614521      4.2808225176
C      0.9622111991      -1.3297156954      4.923565931
H      1.4130198483      -1.6480132582      5.8621011564
C      4.6226604758      1.4104622845      2.1297962255
H      4.3432299979      2.4540009507      2.2664856586
H      5.1249899594      1.3206129962      1.1632374698
H      5.3511959614      1.1515512798      2.8999058783
C      2.1244763257      0.4592101667      0.6079773166
H      1.3410563954      -0.3000461545      0.5676334109
H      2.7509261823      0.3429617045      -0.2800221295
H      1.6493521929      1.4391301199      0.5638045443
C      3.7473242339      -1.4980214268      2.3198305887
H      4.3396192685      -1.6374323687      3.2267767325
H      4.3755780047      -1.7543176229      1.4630496256
H      2.9181130497      -2.2058222059      2.3578053824
C      -0.4239000269      -2.2398085321      2.3538810842
H      -0.4595992064      -1.2066942168      2.0057114774
H      -1.2827383085      -2.7650228087      1.9294448696
H      0.4827592337      -2.6907255067      1.9461563674
C      -0.1798776581      -4.1214250735      4.7727919325
H      0.7712413129      -4.5105694561      4.4033332238
H      -0.9780574474      -4.7675189506      4.3994844477
H      -0.1714286832      -4.2014424837      5.8627534592
C      -2.1158437581      -1.7670374857      4.859728783
H      -2.1404137503      -1.746599477      5.9519533053
H      -2.9061620791      -2.4426980298      4.5216015561
H      -2.3583494389      -0.764675802      4.5028217033
C      2.2715704731      4.70509123      5.2626364134
H      2.0810072113      5.6879000305      4.8614343962
C      3.3728184717      3.8717571163      4.9526720654
H      4.1818567135      4.1104893767      4.2811243089
C      3.2421284709      2.6812726728      5.6974168661
C      4.2497630897      1.5862528176      5.8792395474
H      5.1423097882      2.034593567      6.3295974404
H      4.5626483299      1.1789171436      4.9189550551
C      3.7352828606      0.4567862029      6.7802689662
H      3.1341241528      -0.2274978518      6.1833133175
H      4.5845374094      -0.1159864863      7.1586175469
C      2.8896781549      0.9742750596      7.9447863989
H      3.4862660703      1.6550612248      8.5609718941
H      2.5905665219      0.1430405849      8.5868750811
C      1.6430754129      1.7122894875      7.4413340405
H      0.9620965338      0.9850406923      6.9896885527
H      1.106317107      2.1673719564      8.2770478539
C      2.042884684      2.767556196      6.4506690304
C      1.4483465125      4.031261186      6.1983179144
C      0.1789806057      4.5626102503      6.7961189697
H      0.0050925734      5.5638453144      6.400109336
H      0.2879142982      4.6762143005      7.8791627455
O      1.8512570097      3.6509981272      2.294834486
Si      3.1247845355      0.269728698      2.1885769076
Si      -0.4351235522      -2.338596776      4.2308937277
Zr      1.2615436423      2.8248984269      3.9727821284
C      2.6260949532      4.6000829615      1.5985113089
H      3.5997102688      4.6874726298      2.1011801282
C      -1.0281862503      3.6587791035      6.4895345026
H      -1.9569826585      4.1997229281      6.6915779539
H      -1.0196046666      2.7980628425      7.1589561336
C      -1.0139327502      3.1512696174      5.0774368039
C      -0.9329219768      1.7993789063      4.6910202183
H      -0.8471177465      0.9584184257      5.3589628899
C      -0.9631120089      1.7264801591      3.2694965127
H      -0.913829281      0.8244152421      2.6848256476
C      -1.0722142198      3.0303256133      2.7721952156
C      -1.1543811623      3.5481861628      1.3704414243
H      -1.609614885      2.8070762215      0.7119012004
H      -0.1407558794      3.7226926336      1.0020087667
C      -1.9501218012      4.8644158365      1.3227927088
H      -1.7679432328      5.3678997014      0.3709265955
H      -3.0260104167      4.6461062735      1.3437734876
C      -1.6424805475      5.7959448068      2.4678048452
H      -1.8052263934      6.8558834139      2.312820686
C      -1.2447187737      5.3510111553      3.664355431
H      -1.0788523561      6.0427010494      4.4801891437
C      -1.0680062027      3.924020288      3.8786937684
C      2.8664124061      4.1259449519      0.1707892644
H      3.3616624076      3.1572272726      0.1609939928
H      1.917457051      4.0313797277      -0.3608127374
H      3.4929776195      4.8405104176      -0.3668074341
C      1.9510080169      5.9656856249      1.6287846486
H      2.5843443316      6.7141010221      1.1480922947
H      0.994597661      5.9317809822      1.1060596409
H      1.7574310737      6.2809743246      2.6531649344
87
C32H50OSi3Zr --> 3b+acetone Complex @ b3lyp/gd3bj/def2tzvp
C      1.8670139906      0.7233637074      3.6444299087
C      1.4660376774      -0.2254919449      4.4166236093
C      1.0401865114      -1.2000613      5.1941276506
H      1.6548332571      -1.4618589904      6.0551355862
C      4.5401529162      1.0616760507      2.1488666437
H      4.43325499      2.1387752158      2.2724840416
H      5.0667217469      0.8792133297      1.2087489593
H      5.171231986      0.6878865241      2.9578965342
C      1.910528991      0.5729839022      0.5982378287
H      0.9970050831      -0.0250413266      0.5619322
H      2.4978950082      0.3365433658      -0.2926363096
H      1.6307048889      1.6243830156      0.5532951232
C      3.1940015619      -1.6646750982      2.2236964396
H      3.7292506665      -1.9450622531      3.1328504314
H      3.7942838797      -1.9777475441      1.3656073383
H      2.2602488599      -2.229320811      2.2071313331
C      -1.1471844648      -1.8659264382      3.150601891
H      -1.6133515153      -0.8816578552      3.1063179781
H      -1.9074635639      -2.6027252633      2.8808114048
H      -0.3601494106      -1.9021367135      2.3950122255
C      0.0117428688      -4.0436649579      4.9827859411
H      0.7538939277      -4.3009214171      4.2240856201
H      -0.8554581724      -4.6940736642      4.8440554883
H      0.4448720477      -4.27053808      5.96008018
C      -1.7998426063      -1.8774967329      6.1461235716
H      -1.4218537929      -2.0451070017      7.1575390939
H      -2.6696772263      -2.5241024167      6.0039596591
H      -2.1420148721      -0.8417422162      6.0883477242
C      1.6962520363      4.8076001858      5.3631801084
H      1.2794291598      5.7407657901      5.0169480255
C      2.9897720544      4.3302848471      5.0667563228
H      3.7369943384      4.8393507211      4.4789042802
C      3.1435075122      3.0713934206      5.6812357702
C      4.3822803314      2.2314371897      5.7717315212
H      5.1191336341      2.7809797543      6.3688775431
H      4.830840608      2.0936156994      4.7870877196
C      4.1068852897      0.875230136      6.430092431
H      3.6471928318      0.2082177349      5.7011332494
H      5.0527200451      0.4201059559      6.7316106372
C      3.1826368066      1.0152248402      7.6411782099
H      3.6483023155      1.6838232788      8.3732423673
H      3.0599453371      0.0478405141      8.1329945451
C      1.8040742421      1.5701554954      7.2580419254
H      1.2265555511      0.7883820757      6.7615311383
H      1.2512280278      1.8394252363      8.1590048276
C      1.9431650328      2.7790307183      6.3794377232
C      1.0252514472      3.8510620449      6.191610515
O      2.0809791758      3.6413726137      2.2564165076
Si      2.8747661673      0.186465022      2.1655247472
Si      -0.4663710537      -2.228699322      4.8624335374
Zr      1.2090145629      2.9174037981      3.8552119025
C      3.011871188      4.5176674437      1.6619962399
H      3.9594113549      4.4395764566      2.2136653475
C      -1.1788042909      3.2788921315      4.5778085831
C      -1.0864586841      1.9238942955      4.1663493301
H      -1.094515602      1.0677127292      4.8214796134
C      -0.9230253749      1.8687751955      2.7563677564
H      -0.8157940199      0.9738570821      2.167641834
C      -0.9240407567      3.1803021826      2.2694842379
C      -0.7775862176      3.7103592633      0.8785933329
H      -1.1631514569      2.9977702265      0.148232411
H      0.2879288168      3.8348283918      0.6694313403
C      -1.4872209649      5.0666334807      0.7320200702
H      -1.1419248299      5.5644121419      -0.1765810277
H      -2.5648848464      4.9071895798      0.5943140057
C      -1.2981171391      5.9707512217      1.9232455388
H      -1.3819921787      7.0392686523      1.7642520653
C      -1.10621124      5.4950885387      3.1580795702
H      -1.031079664      6.1711094767      3.9987699346
C      -1.0407303737      4.0584244509      3.3794330414
C      3.2693476385      4.1019120034      0.2190600582
H      3.6116924433      3.0698970552      0.1689096482
H      2.3557397618      4.1894822513      -0.3720488443
H      4.0318971048      4.7414129959      -0.2300563304
C      2.5159937004      5.9547271642      1.7569917709
H      3.2456898508      6.6422444259      1.3245987337
H      1.5708313782      6.0658631645      1.224344969
H      2.3474640732      6.2379046938      2.7956610198
Si      -0.8393117244      3.818789159      6.334178541
C      -1.520629512      5.5092593581      6.7582548276
H      -1.0155477046      6.3072615605      6.2136538928
H      -2.5872661835      5.5696150687      6.5326289332
H      -1.3878319296      5.7056165685      7.8246759407
C      -1.4821202858      2.5338662029      7.52961594
H      -1.1560075995      2.7463456861      8.5496062349
H      -2.5744196863      2.5359460837      7.518929631
H      -1.1468898936      1.5291209109      7.2730275474
91
C37H50OSi2Zr --> 3a+acetophenone Complex @ b3lyp/gd3bj/def2tzvp
C      1.986844842      0.7058197022      3.6291373785
C      1.5141797347      -0.2867248352      4.3006697744
C      0.9839005486      -1.3083994748      4.9431354677
H      1.4285334849      -1.6096194822      5.8902926448
C      4.6810532914      1.382413564      2.2299037327
H      4.4440277308      2.410051546      2.5006145072
H      5.1410723573      1.3930273815      1.2387050545
H      5.4299849226      1.0166814889      2.9346188485
C      2.2022835022      0.5134795964      0.6263998963
H      1.4016606898      -0.2253044291      0.5530214593
H      2.8512009168      0.3939755681      -0.2447615336
H      1.750670637      1.5045538773      0.5874405565
C      3.7277911926      -1.5007694067      2.3585169558
H      4.2715539537      -1.6704599227      3.2902570195
H      4.3930311335      -1.7508816136      1.5280779728
H      2.8852514305      -2.1928754531      2.3395716251
C      -0.355351314      -2.2684367298      2.3635095662
H      -0.3805980313      -1.2384652823      2.0052898097
H      -1.2146659434      -2.7913961005      1.9372019971
H      0.5505732      -2.7299477138      1.9663590208
C      -0.0947566405      -4.1256004091      4.7981004102
H      0.869009664      -4.4955701827      4.4419446643
H      -0.8739555487      -4.7917732991      4.419995502
H      -0.0970370165      -4.1985322934      5.8885812272
C      -2.081803574      -1.8128509174      4.8495033583
H      -2.1176494139      -1.786453288      5.9412935148
H      -2.8540758362      -2.5073050238      4.5077362385
H      -2.341840341      -0.817871027      4.4843231514
C      2.1548608157      4.7602171927      5.2231982107
H      1.9524322098      5.7317051753      4.8018162096
C      3.2767548886      3.9455643252      4.9380484243
H      4.091168025      4.2023580556      4.2815739919
C      3.1609815323      2.7597971018      5.6924981458
C      4.191970384      1.6924550277      5.9048047099
H      5.0654609198      2.1700852      6.3624707895
H      4.5311997557      1.2802927547      4.9556864122
C      3.6927151815      0.5633916688      6.8149836777
H      3.1188601475      -0.1454225534      6.2197509446
H      4.5504027905      0.0188079657      7.2154110991
C      2.8157685225      1.0766195682      7.9580358429
H      3.3851971146      1.7815700227      8.5727297341
H      2.5275364646      0.2477904583      8.60821947
C      1.5591515529      1.7751377312      7.4240080277
H      0.9042902      1.024085174      6.9730268953
H      0.9981566154      2.2280988012      8.2447538056
C      1.9481682272      2.8268248176      6.4253519904
C      1.3322853328      4.0762832244      6.1514143513
C      0.0408253854      4.5848959247      6.7212793667
H      -0.1563602314      5.5701236257      6.2968121782
H      0.1327141813      4.7287456885      7.8024002422
O      1.8125792394      3.6453152821      2.2295973861
Si      3.1504940682      0.2824294938      2.2326692325
Si      -0.3830299006      -2.3523855136      4.2415206366
Zr      1.2109384263      2.8543758707      3.9337670579
C      2.7048176763      4.4669546458      1.5079457292
H      3.7138747112      4.0535790644      1.6070876888
C      2.7321700945      5.8717399619      2.0719030928
C      3.9274499775      6.4561324103      2.4759389515
H      4.8529195714      5.9009064262      2.3759947695
C      3.9455839593      7.7361572144      3.0210502006
H      4.8831884693      8.1733755199      3.3396607243
C      2.7605236265      8.4453202109      3.1676093166
H      2.7698655492      9.4378938744      3.5991043445
C      1.5607833123      7.8698330256      2.758036003
H      0.631085111      8.4134503906      2.8710238125
C      1.5499444112      6.5953539635      2.2109809687
H      0.6114307371      6.1441740846      1.9256605119
C      2.3446968656      4.4636464497      0.0244617147
H      3.073356836      5.0477385343      -0.5403562793
H      2.3381136022      3.4442171069      -0.3601838896
H      1.3597214766      4.9044242495      -0.1327702552
C      -1.1355532108      3.6387146583      6.4228177803
H      -2.0822922286      4.1540331155      6.607886842
H      -1.1062582381      2.7898908927      7.1065108345
C      -1.0923435016      3.1111202606      5.0191270573
C      -0.9495526179      1.7605250611      4.6489396093
H      -0.8300170875      0.931704347      5.3265956983
C      -0.9678536891      1.6702832816      3.2275263225
H      -0.8757578708      0.7650875703      2.6533032426
C      -1.1297648842      2.9618641644      2.715568193
C      -1.240748181      3.4654706944      1.311448819
H      -1.6146586249      2.6847249176      0.6477508641
H      -0.2436991275      3.7340076477      0.9551515457
C      -2.1558551954      4.7014512426      1.2545431948
H      -2.0225890422      5.2117703656      0.2981428434
H      -3.207091664      4.385788179      1.2814784084
C      -1.9259264519      5.6664529091      2.3906933179
H      -2.1877077785      6.7057947575      2.2301851044
C      -1.4695991575      5.2715418567      3.5845549688
H      -1.3478197699      5.9849225006      4.3893843953
C      -1.1751700881      3.8666895213      3.8119069007
94
C37H52OSi3Zr --> 3b+acetophenone Complex @ b3lyp/gd3bj/def2tzvp
C      1.9592833474      0.7940356563      3.625402275
C      1.5176254599      -0.2071208331      4.3048085977
C      1.0209026619      -1.2343900373      4.9636256354
H      1.4844479815      -1.5128615043      5.9085539234
C      4.6379736686      1.5810900506      2.2621972271
H      4.3610246713      2.5974688917      2.5402172766
H      5.1086877124      1.6171577254      1.276472956
H      5.3914332079      1.233296714      2.9709280806
C      2.2168633169      0.6701020966      0.615050456
H      1.3785032755      -0.0263329323      0.5492727573
H      2.8673367994      0.4981341298      -0.2460798331
H      1.8189345261      1.6822819671      0.5491045121
C      3.7640852193      -1.3390068583      2.3339901031
H      4.2938105309      -1.5139982644      3.2727629596
H      4.4496676661      -1.5588833825      1.5117428421
H      2.9373809682      -2.0491584202      2.2865207344
C      -0.3572690242      -2.2344119311      2.4233694147
H      -0.3874184517      -1.209097579      2.0520147825
H      -1.2227155659      -2.7631183789      2.0171387706
H      0.5426259671      -2.6996587492      2.0161829918
C      -0.0136141494      -4.0732135447      4.8584050159
H      0.945200995      -4.4309933382      4.4773959822
H      -0.793203658      -4.7521762275      4.5045713738
H      0.0147619001      -4.1411794046      5.9488035201
C      -2.0277515006      -1.7878821447      4.9651044364
H      -2.031032084      -1.7941465024      6.0578583366
H      -2.8102774819      -2.4720424291      4.6260741571
H      -2.2975806169      -0.7819407451      4.6398360584
C      1.9884446566      4.7823386266      5.3422378563
H      1.7467580741      5.750325795      4.9346442501
C      3.1678521026      4.0580304893      5.0645809873
H      3.9838022877      4.3961955601      4.4484284127
C      3.1082976124      2.8389608677      5.7696299738
C      4.2012880207      1.8307047051      5.9540298868
H      5.0264300827      2.334600963      6.4699527062
H      4.5970876353      1.5069863389      4.9922732779
C      3.7528664404      0.6154459188      6.7742580956
H      3.2486050319      -0.091643411      6.1171750874
H      4.6324260302      0.1051175329      7.1725894709
C      2.8083584199      1.0009253014      7.9132189357
H      3.314957415      1.69504537      8.5920888768
H      2.549683448      0.1161756543      8.4991423434
C      1.5280481754      1.6598320841      7.3847629846
H      0.9335845175      0.9024281126      6.865933027
H      0.922752953      2.0225604527      8.2154905578
C      1.8756469899      2.7986361119      6.4670498065
C      1.1705483969      4.0158122799      6.2276945915
O      1.7466669291      3.7234843028      2.2839723601
Si      3.1443805998      0.4310309983      2.2318623816
Si      -0.3431935924      -2.3071243893      4.3029678322
Zr      1.1399997435      2.9113802559      3.9640809606
C      2.5195568701      4.5588774284      1.4503212894
H      3.4795593284      4.0615053451      1.275995237
C      -1.1707124099      3.4004646885      4.8438212849
C      -1.0563474914      1.9827032927      4.7579771389
H      -0.9635334715      1.3028118985      5.5895707638
C      -1.0616724283      1.5954842694      3.3960121207
H      -0.9909761183      0.5883388583      3.0268268669
C      -1.1821934815      2.7508331235      2.6148760761
C      -1.2235921854      2.9295181154      1.1301036278
H      -1.6360398056      2.0446692229      0.6432091685
H      -0.2024724261      3.0465956926      0.7627369166
C      -2.0396066624      4.177010161      0.7533403244
H      -1.8241667078      4.4573812526      -0.2798949865
H      -3.1115516071      3.940431946      0.7818503913
C      -1.7982426739      5.349245788      1.6695037471
H      -1.9927839767      6.341121018      1.2781224489
C      -1.432671469      5.1991506497      2.9474731393
H      -1.3232404618      6.0601736398      3.5919599957
C      -1.2327735168      3.8656631803      3.4901685187
C      1.8348505166      4.7463016001      0.0991392825
H      1.6864347923      3.7819658343      -0.386887587
H      0.8650745358      5.2271944155      0.2248036477
H      2.4506510506      5.3712172867      -0.5500837419
Si      -0.6665933944      4.3160065379      6.3910991214
C      -1.025874268      6.1520249229      6.3396345798
H      -0.4462270292      6.6621803793      5.5697196162
H      -2.0842847191      6.3427518467      6.1516924046
H      -0.7668508359      6.6048078196      7.2994029898
C      -1.4462680965      3.5399934895      7.9030574629
H      -0.9716800324      3.8969579088      8.819568955
H      -2.505854258      3.8024397487      7.9468161445
H      -1.3751446607      2.4525276472      7.8856350512
C      2.8085690946      5.8857613311      2.1212541112
C      4.1118517556      6.2494670996      2.4421122987
C      1.7699381995      6.7595674379      2.4417666745
C      4.3786614847      7.4540238609      3.0855838064
H      4.9267550434      5.5788975227      2.1950383121
C      2.0303047458      7.9616765438      3.0837681644
H      0.7526276155      6.4836293744      2.2029112714
C      3.3370139411      8.3117394877      3.4123550147
H      5.3983997735      7.7179551409      3.3351215907
H      1.2134096784      8.6282578672      3.3312151532
H      3.5397954487      9.2475167702      3.9168473197
98
C42H52OSi2Zr --> 3a+benzophenone Complex @ b3lyp/gd3bj/def2tzvp
C      2.0003102228      0.7312271599      3.6034578069
C      1.5470774773      -0.2767560153      4.2659069545
C      1.0376648005      -1.3140519558      4.9004750654
H      1.510862764      -1.6323316521      5.8281534176
C      4.7136591657      1.328783031      2.2147008112
H      4.5376356277      2.3747512029      2.4610052542
H      5.2186048434      1.2887000437      1.2465677803
H      5.4024181824      0.9233007671      2.958177303
C      2.165650926      0.6700379034      0.5876676877
H      1.3127535181      -0.0088718336      0.5179851739
H      2.7860916977      0.5215210382      -0.2989740822
H      1.7908558143      1.6925545177      0.5664268183
C      3.6191494043      -1.4889234207      2.1996126495
H      4.1491945657      -1.7325718004      3.1226883126
H      4.2789546579      -1.7193058247      1.3590796743
H      2.749825748      -2.1436471601      2.1372279227
C      -0.3604639094      -2.2712591105      2.3447943807
H      -0.3585243694      -1.2398781265      1.9898183067
H      -1.249510348      -2.7615608556      1.9413021691
H      0.5162849519      -2.7634596596      1.920494977
C      -0.0264351078      -4.1340525449      4.7666997885
H      0.9337638658      -4.494390399      4.3915347415
H      -0.8067310376      -4.8051911438      4.3998624177
H      -0.0084755793      -4.2114690372      5.8567402246
C      -2.0289154522      -1.8380311457      4.8711316737
H      -2.0368071284      -1.7987357258      5.9630636201
H      -2.7987133127      -2.5485013729      4.5578765248
H      -2.3144275367      -0.8522804274      4.5002000561
C      2.0929322065      4.7569392817      5.3153933669
H      1.8694286121      5.7351474251      4.9218571605
C      3.2360731269      3.97994214      5.0109365253
H      4.0490547589      4.2793723481      4.3695105916
C      3.1448276543      2.7684706863      5.7272128299
C      4.2006427404      1.7206677194      5.9116962489
H      5.0594463413      2.2049014357      6.3897472335
H      4.5542877616      1.347981657      4.9515890344
C      3.7242805507      0.5513431969      6.7823477714
H      3.1727022898      -0.1523273609      6.1608949758
H      4.5929118467      0.0162477372      7.1718000709
C      2.827243685      1.0053602163      7.9349457317
H      3.3751141487      1.7033843361      8.5765661562
H      2.5555389181      0.1487611408      8.5555412234
C      1.5566008769      1.689961512      7.4156005982
H      0.9228400498      0.9380828168      6.936950899
H      0.9803351869      2.1032500767      8.2466928213
C      1.9255553965      2.7820597317      6.4533205636
C      1.2810655643      4.0250151021      6.2150044725
C      -0.0255328867      4.4899097212      6.7885851235
H      -0.235489636      5.4855036152      6.3953032426
H      0.0531956191      4.5987618351      7.8747675943
O      1.812412762      3.7407674666      2.2975355353
Si      3.1207772069      0.3224656087      2.1659100013
Si      -0.3397485886      -2.3612292892      4.2226594376
Zr      1.2022503655      2.8646604938      3.9663714873
C      2.799115223      4.5294824203      1.6749399835
H      3.7859138872      4.144307368      1.9486380546
C      2.7520646427      5.9749759176      2.1279126322
C      3.9341844543      6.7006147832      2.2435472996
H      4.8797976225      6.2188245241      2.0232806514
C      3.9133614898      8.0317260173      2.642258932
H      4.8416785346      8.5807704832      2.7350308043
C      2.7040303838      8.6533754239      2.931115266
H      2.6856993744      9.6885046667      3.2466697352
C      1.5199670164      7.9331010134      2.8171524524
H      0.5719721082      8.4047499948      3.0447178416
C      1.5458087218      6.6032011406      2.4188466857
H      0.6256568515      6.0434370951      2.3617814034
C      -1.1831334773      3.5358923005      6.4461348564
H      -2.1398994927      4.0302578325      6.6366216415
H      -1.1479068256      2.6661886291      7.1029283668
C      -1.1157880105      3.0517962289      5.0275451293
C      -0.9444376411      1.714344386      4.6240258108
H      -0.8162140211      0.8717724026      5.2825951207
C      -0.9417312582      1.6608657902      3.2011757675
H      -0.8246235041      0.7733977293      2.6046236319
C      -1.1176919359      2.9624226398      2.7199858327
C      -1.204962361      3.4960066023      1.3255573294
H      -1.5686340841      2.7297430572      0.6398495978
H      -0.2018122439      3.7654407594      0.9899187789
C      -2.1152220074      4.735944314      1.2731052556
H      -1.9392331415      5.2773277307      0.3407128401
H      -3.1675928708      4.424464263      1.2415060569
C      -1.9400614847      5.664976957      2.4478798924
H      -2.2170980899      6.7039118596      2.3121717291
C      -1.5158440328      5.2413695858      3.6440029685
H      -1.4371323071      5.9313718987      4.474532912
C      -1.1973933352      3.8370903934      3.8390314795
C      2.6899014703      4.4069450885      0.1631670634
C      3.6525821175      3.6956853336      -0.5444901246
C      1.6258573416      4.9747196703      -0.5357521631
C      3.5510906289      3.5357138276      -1.9220669169
H      4.481897616      3.2505209696      -0.0107165931
C      1.5157888818      4.811934107      -1.9087533521
H      0.8852074734      5.5563464792      -0.004663467
C      2.4782498083      4.088714737      -2.6073239218
H      4.3069333923      2.9745495532      -2.4565964855
H      0.6822483489      5.2558264086      -2.4382207989
H      2.3928820362      3.9636162542      -3.6790165476
101
C42H54OSi3Zr --> 3b+benzophenone Complex @ b3lyp/gd3bj/def2tzvp
C      -1.3478854436      1.0200752429      0.0627313885
C      -0.0876092877      0.8100140107      -0.1025603437
C      1.1966985882      0.6119947808      -0.3216046288
H      1.789576543      0.1716167334      0.478674555
C      -2.9292467433      2.7325049213      2.1069188648
H      -3.682822292      1.9470127572      2.0708297879
H      -3.444001568      3.6896489291      2.221136442
H      -2.327402838      2.5749859526      3.0041262726
C      -2.7407691549      3.5436686643      -0.8676035921
H      -2.0755896005      3.6164739071      -1.7310712409
H      -3.0781300816      4.5522802957      -0.6178073764
H      -3.6134626719      2.9619197361      -1.1593648933
C      -0.3168394157      3.7750735214      0.982808754
H      0.2633741519      3.3151509289      1.7852708419
H      -0.6088616198      4.7774473723      1.306502786
H      0.339549766      3.8763440616      0.1182320873
C      1.2400330994      2.6756165375      -2.5899415195
H      0.1618544478      2.5387054139      -2.685063925
H      1.6367991697      2.9040011907      -3.5819067245
H      1.4008844082      3.548939231      -1.9551781549
C      3.846722321      1.5981761498      -1.3746056843
H      3.8613451967      2.3978715945      -0.6310734712
H      4.424671052      1.9305671751      -2.2402301807
H      4.3603449779      0.7342043415      -0.9454668733
C      2.1518786982      -0.1951590969      -3.1638407425
H      2.5825270862      -1.1110368505      -2.7518562977
H      2.7716793694      0.1125766287      -4.0103578321
H      1.1599519464      -0.4380134424      -3.5478212868
C      -3.985889527      -2.4206561474      0.6900956224
H      -4.9567162443      -2.6780941651      0.2990517744
C      -3.7503009154      -1.4735661752      1.7098270784
H      -4.5074290019      -0.9275897669      2.2493063994
C      -2.3588517367      -1.4022403117      1.9262421416
C      -1.635534873      -0.690265871      3.0288775585
H      -1.9653348164      -1.1327868005      3.975656606
H      -1.9235154511      0.3599105027      3.0672832577
C      -0.112050541      -0.816768153      2.9108568816
H      0.2549811706      -0.0680784367      2.2103393322
H      0.343724135      -0.5963855895      3.8785253636
C      0.3172923654      -2.2048467754      2.4334533103
H      -0.030432398      -2.9604859128      3.1458406074
H      1.407257991      -2.2703921087      2.4094498046
C      -0.2464929836      -2.5286295055      1.0439334419
H      0.263458458      -1.9070144116      0.3031571203
H      -0.0322766263      -3.5661219884      0.7867605962
C      -1.730991829      -2.2942301107      1.0205913948
C      -2.7360936754      -2.9531812618      0.2505826879
O      -4.5350877867      0.5253199961      -0.5099983099
Si      -1.8357518378      2.7490898999      0.5720424165
Si      2.0832491242      1.1610659598      -1.8591317244
Zr      -2.8950020913      -0.574161882      -0.5428046017
C      -5.6581308268      0.9747250788      0.2089616844
H      -5.3325515979      1.3270983999      1.1918982295
C      -2.482420306      -2.1954193531      -2.4261176506
C      -1.3511004849      -1.3326025456      -2.3628273522
H      -0.371442354      -1.600382373      -2.0010994294
C      -1.7199099889      -0.0425732548      -2.8175514092
H      -1.0717891759      0.8129225798      -2.8808792844
C      -3.0745288084      -0.0755740659      -3.1696738062
C      -3.9835669047      0.996662304      -3.6819435876
H      -3.4214229166      1.7653407954      -4.2136420836
H      -4.4633099007      1.4854580258      -2.83107906
C      -5.0704908472      0.3998922866      -4.5895846473
H      -5.8757147971      1.1262280504      -4.717626275
H      -4.6639293501      0.2232777333      -5.5943096012
C      -5.6248321918      -0.9041721597      -4.0768379805
H      -6.6182535113      -1.1907998766      -4.4021691087
C      -4.9142407636      -1.7369170866      -3.3071290931
H      -5.3264963315      -2.6898620015      -3.0050947614
C      -3.5561401861      -1.3877167884      -2.9247177422
Si      -2.5487819052      -3.769314917      -1.4219145678
C      -4.039618521      -4.8389362522      -1.7881160952
H      -4.9739172349      -4.3469097383      -1.5160618091
H      -4.087929483      -5.0986695172      -2.8474520863
H      -3.978610622      -5.7670523677      -1.2153881434
C      -0.9690155712      -4.7473659553      -1.6266216774
H      -0.8936063185      -5.5369757985      -0.8760382246
H      -0.9504819327      -5.21602916      -2.6132289798
H      -0.0849109937      -4.1153664177      -1.5432464654
C      -6.6720914133      -0.1260245651      0.4543744488
C      -7.3674803076      -0.1642916691      1.6594944313
C      -6.9397705201      -1.0953951139      -0.5072402782
C      -8.3125199236      -1.1538013358      1.9034838111
H      -7.1644198534      0.5846070925      2.4163198895
C      -7.8836790605      -2.0852336255      -0.2681258651
H      -6.3945343504      -1.0806376665      -1.4382267492
C      -8.5732409853      -2.1198224262      0.9391325992
H      -8.8392594974      -1.174267163      2.8489571648
H      -8.0795248905      -2.8341528257      -1.025716259
H      -9.3050509762      -2.8944739434      1.1279838382
C      -6.2776787854      2.1677802612      -0.4988298371
C      -6.2415112204      3.42395899      0.0953894511
C      -6.8601312309      2.0337805937      -1.758012693
C      -6.7685956581      4.5342139992      -0.5559818663
H      -5.7829070208      3.5374897928      1.0696523299
C      -7.3814662191      3.1386808549      -2.4138809257
H      -6.9026307719      1.0604867817      -2.2265107358
C      -7.336478856      4.3946658008      -1.8147059321
H      -7.8290905497      3.0220479143      -3.3928788936
H      -7.7440988238      5.256481441      -2.3271228034
H      -6.7280542737      5.5068145038      -0.0824367394