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
23
C7H14N2 --> iPrNCNiPr @ b3lyp/gd3bj/def2tzvp
C       -0.4270126036       -1.0602947406       -0.0144415592
H       -0.8829849439       -0.8401230831       0.9575094379
C       0.0753368417       -2.4997859524       -0.0084526141
H       0.8367662356       -2.6331850058       0.7622282887
H       -0.7408005328       -3.1961236758       0.1875039744
H       0.5121222936       -2.7495081288       -0.9768828961
C       0.7009417096       -0.0655290984       -0.2649203974
H       1.158825108       -0.2533573835       -1.2375856534
H       0.3250014715       0.9578350336       -0.2563398776
H       1.4680362106       -0.1598431725       0.5060169836
N       -1.4334840485       -0.9098123977       -1.0733364088
C       -2.6014842903       -0.6096714825       -0.9113920619
N       -3.752437706       -0.2185686175       -0.8579298804
C       -4.9453000503       -1.0645964678       -0.7231061887
H       -4.6451770941       -2.118283907       -0.6958263022
C       -5.8446831693       -0.8408162433       -1.9337333116
H       -6.7442025725       -1.4544822049       -1.8565890941
H       -6.1415998082       0.2076859243       -1.9928646043
H       -5.3255573055       -1.1013138446       -2.8564085794
C       -5.6530856882       -0.7197160637       0.5825010302
H       -6.5529621593       -1.32657       0.6985598992
H       -5.0014107461       -0.9003266553       1.4381079429
H       -5.9397155319       0.3332866273       0.5879067923
29
C7H18N2Si2 --> Me3SiNCNSiMe3 @ b3lyp/gd3bj/def2tzvp
Si       -0.3224278643       0.2085367707       -0.0015122526
Si       -5.9032298911       0.3949684548       0.0021106768
N       -1.9274038705       0.4676697398       -0.5749228636
N       -4.3012844602       0.0485727103       -0.5321780209
C       -3.1142299336       0.260913972       -0.5180985664
C       -0.3894428491       -0.363135674       1.7810063358
H       -0.9450037445       -1.2991203988       1.871502455
H       0.6155716901       -0.5304885819       2.176401264
H       -0.8786654311       0.3811172758       2.4129867379
C       0.4840716549       -1.0919526594       -1.0770815292
H       -0.054579423       -2.0399345968       -1.0165323044
H       0.4964422639       -0.7794238694       -2.1231721912
H       1.5164260425       -1.2705955743       -0.7660496132
C       0.5947628389       1.8309044902       -0.1378317108
H       0.6073973143       2.1848801592       -1.1706935109
H       0.1215552413       2.6012398896       0.4745827313
H       1.6300912419       1.7244280211       0.1950190163
C       -5.8251219175       1.2928054474       1.6441817678
H       -5.3210988776       0.685601534       2.3991177572
H       -5.2794761489       2.234259461       1.5502224168
H       -6.8280058486       1.522169171       2.0129756472
C       -6.8025542037       -1.2329511545       0.1847275928
H       -6.3144398499       -1.8694347756       0.9256951658
H       -7.8357865951       -1.0756769817       0.5037023633
H       -6.8210992421       -1.7753430703       -0.7627547444
C       -6.7356744446       1.4612709969       -1.2895035555
H       -6.2076009334       2.4087816596       -1.4153148716
H       -6.7547485628       0.9568154308       -2.2576458761
H       -7.7669089463       1.6853927525       -1.0053982971
61
C25H34N2 --> DippNCNDipp   @ b3lyp/gd3bj/def2tzvp
N       -2.2315090869       -1.2374021229       0.0583858685
C       -3.3979236445       -0.9181498909       -0.0295824665
N       -4.5845400213       -0.7332690159       -0.1751912441
C       -5.5467360403       -0.0248760746       0.5789871296
C       -6.0954780724       -0.6056486832       1.7312164228
C       -5.9612112325       1.2281690317       0.1016913659
C       -7.0548991657       0.1238971014       2.4294148452
C       -6.9210301439       1.9174579574       0.8369094222
C       -7.4618277682       1.3757000077       1.9940732375
H       -7.4927775846       -0.2948955411       3.3250251184
H       -7.2555450317       2.8882632829       0.4987893141
H       -8.2091979679       1.92582492       2.5511149894
C       -1.0585695955       -0.5360053078       -0.3102860284
C       -0.3458542001       -0.9848911231       -1.4306467643
C       -0.618597652       0.5415971669       0.4754057126
C       0.8277428856       -0.3158459858       -1.7674411212
C       0.5603481187       1.1776756738       0.0949923916
C       1.2788212045       0.7576738899       -1.0146882209
H       1.3960381861       -0.636836648       -2.6292282077
H       0.9241864529       2.0140007093       0.6750019307
H       2.1930252349       1.2669442556       -1.2909824409
C       -5.6209109072       -1.9619331545       2.2138291689
H       -5.2666575666       -2.5090408492       1.3375938514
C       -6.7277349016       -2.8006222053       2.8560485126
H       -6.3574899547       -3.8054520207       3.0668440427
H       -7.0633628738       -2.3745382341       3.8033741004
H       -7.5937137999       -2.8872143868       2.1982884174
C       -4.4333079955       -1.8030759985       3.1745865218
H       -4.0500114158       -2.7785660272       3.4811926344
H       -3.6151955468       -1.2519317617       2.7131936568
H       -4.7396173354       -1.2592956729       4.0710979551
C       -5.3363332954       1.8080297315       -1.1522368452
H       -5.0931469186       0.9631112165       -1.8011188402
C       -6.2718765954       2.7340406786       -1.9303707508
H       -6.4711337992       3.6604389713       -1.3879053752
H       -5.8138578943       3.0093985824       -2.8818963676
H       -7.2278264282       2.2517914829       -2.1396304099
C       -4.0198656656       2.52724657       -0.8213404607
H       -3.3080475812       1.8628448533       -0.3334740936
H       -3.549533479       2.9089703054       -1.7298243225
H       -4.2035839408       3.3702191117       -0.1514518959
C       -0.8922300935       -2.1277555098       -2.2624528665
H       -1.4088402254       -2.8000756651       -1.5729463689
C       -1.3733604206       0.9485941827       1.7272123802
H       -2.4384220244       0.7949402541       1.5419953175
C       -1.2037638718       2.4205466524       2.1025342521
H       -0.1853511179       2.6429371945       2.4262700333
H       -1.4456820986       3.0768451475       1.2654477981
H       -1.8689407308       2.6682787371       2.9312493038
C       -0.9769773336       0.0361133231       2.8973815913
H       -1.1356992553       -1.0132956924       2.6494298564
H       0.0796397713       0.1704978875       3.1386357965
H       -1.5641600243       0.2708709525       3.7875719454
C       0.1873310788       -2.93831803       -2.9797995782
H       -0.2593770912       -3.8142633948       -3.4533039459
H       0.674948995       -2.3594286901       -3.7668143246
H       0.956238551       -3.281833079       -2.2861462468
C       -1.9342617423       -1.607649611       -3.2651137248
H       -2.3739051561       -2.4337509742       -3.8281294831
H       -2.7422778058       -1.0740170519       -2.7641614192
H       -1.4681011048       -0.9209447591       -3.9753944908
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
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
50
C19H28Si2Ti  -->  Cp2Ti(Me3SiCCCSiMe3)  @ B3LYP/GD3BJ/def2tzvp
Ti   -0.3048689638   0.3883913783   0.657539513
H   1.8454802512   -0.5455993613   -1.2973624548
C   0.7906879939   -0.3383479803   -1.3377387621
C   0.1948588851   0.9255648233   -1.5972229512
H   -0.1104390835   -2.2973148502   -0.8692656526
H   0.7238834115   1.8399691627   -1.8074396886
C   -1.2056787255   0.7627348843   -1.5550074446
H   -1.935505124   1.5395507867   -1.7067104678
C   -1.4836464971   -0.576819825   -1.2231537638
H   -2.460820194   -1.013001734   -1.1051028496
C   -0.2419310331   -1.2612478776   -1.1171343948
H   1.3996243814   2.8142537587   1.621298097
C   0.3747116115   2.4864035786   1.6548716494
C   -0.2242904344   1.7123563958   2.6861750322
H   -0.4901449275   3.3579843727   -0.1915838624
H   0.2737303947   1.3199036391   3.5522696606
C   -1.5698212978   1.4995306176   2.3530617692
H   -2.2805616051   0.9260432828   2.9215075269
C   -1.8194186182   2.1540988592   1.1165094892
H   -2.7617628106   2.1776187645   0.5953304805
C   -0.6249687037   2.7845926009   0.7096085426
C   -0.8294853247   -1.5116996268   1.6589984799
C   1.4177652293   -0.4301155025   1.7760501919
C   0.4096245641   -1.2329706266   1.9218817878
Si   -2.0830352068   -2.8387421382   1.6127290854
Si   3.0324808014   0.077352997   2.4614255155
C   3.9827467068   -1.4861486557   2.893555662
H   4.9826960912   -1.2475113242   3.2648545073
H   4.089376017   -2.1325724182   2.0205462181
H   3.460601925   -2.0535127581   3.6669032576
C   3.9695183304   1.0292916969   1.138374592
H   4.9435616129   1.3627311374   1.50455354
H   3.4156568   1.9111779542   0.8103010661
H   4.1370925235   0.4019185132   0.2603336077
C   2.9346602052   1.1527284974   4.0067317588
H   3.9412179792   1.3234342455   4.398324555
H   2.3526933998   0.6667805668   4.7928915813
H   2.4891810168   2.1291036998   3.8109005487
C   -1.9428895432   -4.0101636536   0.1423197725
H   -2.1455525138   -3.5157444691   -0.8087782753
H   -2.666685572   -4.8225255291   0.25109208
H   -0.9489062245   -4.4591827928   0.0852496834
C   -3.7881865279   -2.0476412313   1.5765532262
H   -3.9100454659   -1.3961511168   0.7088959009
H   -3.9476820044   -1.4386006478   2.4688900194
H   -4.5757457513   -2.8042589878   1.5403698209
C   -1.899153796   -3.8489004204   3.1875455967
H   -0.9171728252   -4.3250180241   3.2279077279
H   -2.6587241067   -4.6330171463   3.2416129907
H   -1.9996030947   -3.2165006279   4.0714909687
80
C29H48Si2Ti  -->  Cp*2Ti(Me3SiCCCSiMe3)  @ b3lyp/gd3bj/def2tzvp
Ti   -1.2072596363   -0.2555419705   -0.0297191894
C   -0.1876246483   -1.306092504   -1.9549657135
C   -0.3993617532   0.0615357778   -2.2840366668
C   -1.7952577279   0.2818452538   -2.3602138148
C   -2.4516860608   -0.9274784687   -1.9962178863
C   -1.4513316973   -1.9169552518   -1.8044760047
C   -0.5809411349   1.7506112059   1.2461037157
C   -1.252569338   0.8822512854   2.153220973
C   -2.5761099766   0.7268680904   1.6968332656
C   -2.7455227238   1.5192078058   0.5274066945
C   -1.5097688437   2.1735553403   0.2686899061
C   -1.5038412291   -2.1560127006   1.0789701499
C   0.7636016782   -1.060665694   0.9575453833
C   -0.2472623039   -1.8240405791   1.1859648118
Si   -2.4891568397   -3.5880213106   1.6276790739
Si   2.5208507123   -0.9156065136   1.3972337642
C   3.2530452651   -2.6450512052   1.2237880811
H   4.3076696795   -2.6546012439   1.5121364215
H   3.1777630708   -3.0061075179   0.1971590023
H   2.7204346916   -3.3504320928   1.8652814234
C   3.470578205   0.2280370005   0.2414042637
H   4.5256601778   0.2363498679   0.5276036219
H   3.114605695   1.2569827591   0.2746271901
H   3.4148608305   -0.1143490675   -0.7928786661
C   2.8936627372   -0.3844894456   3.1728663369
H   3.9609546003   -0.5151855197   3.3736307401
H   2.3432928179   -1.0052395116   3.8828221708
H   2.6495597741   0.6576885856   3.3822754002
C   -1.7367020028   -5.2656466455   1.1938685681
H   -1.8492905717   -5.5248155193   0.1415537134
H   -2.213558236   -6.0529665432   1.7841579124
H   -0.6697729957   -5.2755787677   1.429193795
C   -4.2667183417   -3.54381617   1.0073914396
H   -4.3484896617   -3.7172666625   -0.0658794172
H   -4.7457079439   -2.589949032   1.2323962957
H   -4.8428788236   -4.326671767   1.5073208228
C   -2.5504842064   -3.5637865944   3.5162551714
H   -1.538093149   -3.5689341647   3.9264386576
H   -3.0707475941   -4.4485717544   3.8940442744
H   -3.0619384996   -2.6837616414   3.9073671425
C   0.7783024668   2.3381368938   1.4190427283
H   1.2527335466   2.5489160538   0.4614098471
H   0.7161488449   3.285504877   1.9651310836
H   1.4324652541   1.6807501573   1.9814295653
C   -0.7298398682   0.3041519743   3.4220429577
H   0.3194566717   0.537497386   3.570907076
H   -1.2904890197   0.7004544498   4.2736278034
H   -0.8382958841   -0.7817698663   3.4307974532
C   -3.6788928604   0.0212429405   2.4121579938
H   -3.2918259558   -0.7605883234   3.0582365241
H   -4.241518242   0.7282936362   3.0320522216
H   -4.3855166075   -0.4346198038   1.7199290543
C   -4.0898512712   1.8333041754   -0.0510884297
H   -4.6093572024   0.9497883671   -0.4212551275
H   -4.7273211737   2.2742920293   0.7207334471
H   -4.0276386096   2.5532621274   -0.8626751679
C   -1.2732426592   3.3362991678   -0.6407368583
H   -0.3680526722   3.2299053759   -1.2369142492
H   -2.1059020467   3.5056682062   -1.3164273837
H   -1.1515138135   4.243948308   -0.0414917867
C   0.6977315095   1.025519047   -2.608366134
H   1.3784135749   1.1646648432   -1.7657296914
H   1.2989414139   0.6569353566   -3.4435513923
H   0.3094457484   2.0008250145   -2.8921153267
C   1.1124679421   -2.0347725117   -1.9893307168
H   1.2358760731   -2.5383284066   -2.9547854697
H   1.9536866892   -1.3600303116   -1.8540288986
H   1.1664273501   -2.7885007563   -1.2068381911
C   -1.6679448007   -3.3874923581   -1.7446679403
H   -1.5898622722   -3.8061867606   -2.7544726009
H   -0.9228015415   -3.876240567   -1.1232760266
H   -2.651428649   -3.642125061   -1.3615492817
C   -3.9230176334   -1.1974685083   -2.0655856172
H   -4.1529033985   -1.8878825567   -2.8827266597
H   -4.3031666904   -1.6498421377   -1.149379598
H   -4.4878263225   -0.2852578094   -2.2465152085
C   -2.4590707674   1.4340426306   -3.0413119961
H   -2.67301784   1.1486945985   -4.076524106
H   -3.4062222313   1.7122474417   -2.5894648518
H   -1.8262667546   2.3153179427   -3.0782515509
66
C29H34Si2Ti   -->  rac(EBI)Ti(Me3SiCCCSiMe3)  @ b3lyp/gd3bj/def2tzvp
C   -0.8558793146   0.815034878   0.005503829
C   1.5283587405   0.8155142967   0.7570320584
C   0.3362844798   0.4589152599   0.3814117729
C   -3.5326888637   1.5093817879   -1.2831622594
C   4.2042446093   1.5126733024   2.0461269222
C   -3.1208062419   -1.1290349935   0.1910994181
C   3.7953079856   -1.1263278053   0.5722061529
C   -1.7767320019   -0.7016078688   -2.5135560133
C   2.4501414886   -0.6998853449   3.2764535782
C   -0.5348482005   3.9655054313   -1.3902245952
C   1.2066841619   3.9656447573   2.1516112094
C   -0.2594960702   2.7258754373   -1.9915571517
C   0.930232878   2.7264243539   2.7533598356
C   1.1474736214   2.5253759158   -1.9692785383
C   -0.4768113729   2.5267890507   2.7304866337
C   1.732813879   3.664633325   -1.3135161494
C   -1.0611501622   3.6662082379   2.0740806515
C   0.6796612607   4.5521714865   -0.9459272432
C   -0.0072929683   4.5529783615   1.7067217289
C   -2.4613389068   3.705873686   1.8706702726
C   3.1331192933   3.7035478573   -1.1107964113
C   -3.2292556854   2.6734972578   2.3425782147
C   3.9001893392   2.6705209613   -1.5826562129
C   -2.6499414136   1.5547984137   2.9914392018
C   3.3198727851   1.5519424444   -2.2308080901
C   -1.2954995328   1.4652189065   3.1717806615
C   1.9652922986   1.4631522128   -2.4105488297
Si   -2.2914859617   0.1491231138   -0.9108614143
Si   2.9644303859   0.1511583827   1.6737817114
C   -0.1350896419   5.8587420886   0.9852873056
C   0.8085820303   5.85810911   -0.225003052
H   5.115877775   1.0858868151   2.4715468674
H   -4.4441828366   1.0816597133   -1.7079400607
H   4.4708854586   2.0383537941   1.1285301766
H   -3.7992760712   2.0352491226   -0.365659798
H   3.8254502673   2.2507213057   2.7544435066
H   -3.1548870031   2.2474512257   -1.9919948945
H   3.3106018857   -1.1668079356   3.7631851918
H   -2.6368874428   -1.1693112654   -3.0000813358
H   2.0014520032   -0.0077744396   3.9914550322
H   -1.3287997413   -0.0091758694   -3.2287207404
H   1.7164664588   -1.4821909406   3.0693537004
H   -1.0423466251   -1.4832715272   -2.306545159
H   4.6545248607   -1.5790803532   1.0738778343
H   -3.9797963713   -1.5826150237   -0.3102125411
H   3.0962021163   -1.922798184   0.3092194468
H   -2.4208791303   -1.9248449936   0.4539029031
H   4.1409696665   -0.6667269636   -0.3547097499
H   -3.4665425609   -0.6696558388   1.118103448
H   1.8384344233   5.9831738534   0.1138831445
H   -1.1648283322   5.9845494882   0.6463331807
H   0.5963759464   6.7024896966   -0.8870386132
H   0.0778101696   6.7031876766   1.647014893
H   2.190596371   4.3918651432   2.0357076166
H   -1.5184523284   4.3923552837   -1.2739948844
H   1.6433424492   2.0713214326   3.2139334092
H   -0.973283712   2.0711206282   -2.4515705789
H   1.5204173992   0.5959828137   -2.88001572
H   3.9622751718   0.7519326822   -2.573869514
H   4.9742281524   2.6993884107   -1.4509590828
H   3.5926362382   4.5488704165   -0.6152693418
H   -0.8513629231   0.5979413686   3.641748791
H   -3.2930085686   0.7553265048   3.3345094691
H   -4.3032202247   2.7030038566   2.2104152629
H   -2.9201323255   4.5512933581   1.3746368332
Ti   0.3358617252   2.61026316   0.3808181094
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
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
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
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      3.9134543763
69
C29H36Si3Zr --> racMe2SiBI_Zr_Me3SiCCCSiMe3  Complex @ b3lyp/gd3bj/def2tzvp
C       -1.4992805465       1.1609817774       0.0295455423
C       0.9018214892       1.0805176046       0.7469778653
C       -0.3098661199       0.7628047014       0.3858044505
C       -4.0950782842       2.0691675638       -1.2692248019
C       3.5442507422       1.8147631667       2.0614445153
C       -3.9199611029       -0.58551712       0.2125803002
C       3.2178298229       -0.7989077655       0.5327183469
C       -2.5275649776       -0.2794399242       -2.4938667843
C       1.8439035762       -0.4610524147       3.2446861836
C       -1.1725237045       4.4393922049       -1.504376358
C       0.7819884953       4.3452575033       2.3298715177
C       -0.80690981       3.2390947412       -2.1372821593
C       0.3347470898       3.1630022777       2.9442344982
C       0.6070187829       3.1168523628       -2.0591014668
C       -1.0838800197       3.1371884201       2.8618039408
C       1.0996727475       4.267778975       -1.3370221343
C       -1.4960942707       4.3292501882       2.1560685417
C       -0.0169283149       5.1017354536       -0.9797576007
C       -0.3250940314       5.091634177       1.813668527
C       -2.8740954178       4.5066334094       1.8713586806
C       2.4871447835       4.3488101346       -1.0549339024
C       -3.7779625753       3.5753991041       2.317971895
C       3.3256838872       3.3661300966       -1.5184384952
C       -3.3672060372       2.4215860954       3.0274998001
C       2.8369151516       2.2528879848       -2.24306686
C       -2.0429329416       2.1895916303       3.2874324664
C       1.499415358       2.1137408088       -2.5018222652
Si       -2.9747256239       0.6075706106       -0.8923892261
Si       2.3420131868       0.4268566005       1.6588845199
Zr       -0.2394592045       3.036258241       0.4017366161
H       4.4850394705       1.4028041906       2.4346931542
H       -5.0545282225       1.7191910147       -1.6579265056
H       3.7611272769       2.397566084       1.1648784634
H       -4.2858465868       2.6420174888       -0.3603763757
H       3.1614150933       2.4976859644       2.8207360484
H       -3.6693205835       2.7476488206       -2.0094303291
H       2.7153364603       -0.8886162847       3.7477075995
H       -3.4214923772       -0.6493362336       -3.0030693782
H       1.3483336781       0.2087905664       3.9502944234
H       -1.9956748214       0.3737276172       -3.1885794556
H       1.1509060294       -1.2754912602       3.0222918531
H       -1.8808119138       -1.1347667741       -2.286116979
H       4.0962049856       -1.2289994699       1.0210178158
H       -4.8211826617       -0.9561415432       -0.2827989743
H       2.5488933505       -1.6157271501       0.2540907026
H       -3.2990645988       -1.4439891239       0.4768122698
H       3.5421536705       -0.3060619196       -0.3856141672
H       -4.2163028015       -0.0909839026       1.1394510049
H       1.8184777145       4.6317272409       2.2394999916
H       -2.1872999302       4.793324742       -1.4064963253
H       0.944988658       2.4258726831       3.4335081187
H       -1.4661154529       2.5522507788       -2.6361045647
H       1.1205845113       1.2500722618       -3.032057132
H       3.5328561238       1.4956460749       -2.5784509223
H       4.3876879517       3.4380915262       -1.3220969345
H       2.88517658       5.1943793676       -0.5123277861
H       -1.7244520786       1.2949007134       3.8057714906
H       -4.11335279       1.7077065676       3.3497949013
H       -4.8320685024       3.7209315748       2.1198191489
H       -3.2129608638       5.3845674561       1.3400768393
Si       -0.1285411613       6.3248742352       0.4260712036
C       1.4237123297       7.3409611       0.6681005139
H       1.7026745366       7.8516001254       -0.2558844892
H       1.2539699413       8.0992378396       1.4357897164
H       2.2724554894       6.7362359526       0.9881656094
C       -1.606519282       7.4496060185       0.2001194868
H       -1.8497888007       7.9645143363       1.1317886628
H       -1.3843562943       8.2056090945       -0.556350504
H       -2.495047698       6.9100408962       -0.1283491893
97
C36H56N2Si2Ti --> racEBTHI_Ti_iPr   P1-iPr @ b3lyp/gd3bj/def2tzvp
C       -0.6812420505       0.4452763192       0.0246502188
C       0.0189065929       -0.4652368946       0.4488221673
C       0.844823367       -1.4298879768       0.9687420381
C       0.5749839486       -2.7689239654       1.1260646841
C       -0.9444243862       3.3791819838       -0.6103783923
H       -0.4636881356       3.6509888959       0.331711254
H       -1.6302486091       4.1846321486       -0.8850017425
H       -0.1692676842       3.3198941497       -1.3772946871
C       -3.171930973       1.8798390939       0.8847074911
H       -3.701175237       0.9325362405       1.0037390369
H       -3.906766197       2.6497913309       0.6356175667
H       -2.725353997       2.135092472       1.8478184157
C       -2.6651859392       1.3068539786       -2.084993256
H       -1.9196713857       1.2123846726       -2.8771849154
H       -3.3827055956       2.0752615022       -2.38436394
H       -3.1990357403       0.3569174669       -2.0144397559
C       -1.8926834362       -1.6277915736       2.9769369754
H       -1.2733824603       -1.984835544       3.7989529189
H       -2.8732518285       -1.3802658471       3.393715693
H       -1.4576157876       -0.7170550212       2.5747867385
C       -3.4386307667       -2.2860264485       0.4478550364
H       -3.0229748255       -1.4561078448       -0.1239442804
H       -4.3149413942       -1.9221568987       0.9910388472
H       -3.7833380341       -3.0481598241       -0.2525902428
C       -2.9220910565       -4.4061767386       2.5787738923
H       -3.3304143454       -5.168273563       1.9163504038
H       -3.7375186042       -4.0524286668       3.2159598676
H       -2.1826108238       -4.8847707926       3.2245191188
C       -0.6359280095       -4.262157814       -0.3300539989
H       0.3904849089       -4.6184350572       -0.4077408865
C       -0.93178926       -3.464579582       -1.603639357
H       -1.9870620723       -3.203930743       -1.6728610891
H       -0.6683918869       -4.0496119706       -2.4882528187
H       -0.3628691801       -2.5383437123       -1.6168701604
C       -1.5311681771       -5.4926601983       -0.2350715314
H       -1.3243633323       -6.0675937193       0.6673045648
H       -1.3574706845       -6.1345551702       -1.1006003315
H       -2.5885683724       -5.2262915195       -0.2371890438
C       1.5925518288       -4.8261793912       2.0005215511
H       0.8099248453       -5.3846318513       1.4792743023
C       1.1658425962       -4.7757315574       3.4716263808
H       1.929293428       -4.3158541599       4.0971776156
H       0.9850515423       -5.7868644895       3.8439393329
H       0.2456423476       -4.2053829774       3.5841737772
C       2.8907034763       -5.6040611503       1.828302095
H       3.0933279869       -5.7902325654       0.7749650419
H       2.8293752757       -6.568177788       2.3356310053
H       3.7383017129       -5.0569306775       2.2437683929
C       3.1660581401       -0.1708046688       2.7615314541
C       4.4090097707       -0.4013563722       2.1261834541
C       4.7937560092       -1.7391800853       2.4156761962
H       5.6994412668       -2.2230695979       2.0886914747
C       3.7994486825       -2.3114720203       3.2333424952
H       3.8069187657       -3.3134704982       3.624869792
C       2.7948728071       -1.3455412413       3.4545153116
C       1.55941769       -1.4233777716       4.2864914506
H       1.7271080527       -2.0611850608       5.1565986468
H       0.7634967591       -1.8851440648       3.7022810745
C       1.1175346125       -0.0207374321       4.7179426908
H       0.1451699448       -0.0795226199       5.2112090271
H       1.8254151131       0.3727961485       5.4553562566
C       1.0344562141       0.9290094771       3.5223351114
H       0.6638630493       1.9053109803       3.8419553256
H       0.3155291857       0.5382098622       2.8046520924
C       2.3867217135       1.1073778187       2.8204966155
H       2.2262579906       1.51292193       1.8185776903
H       2.9893203902       1.848310092       3.35876075
C       4.4806675136       -2.2852229633       -0.8068417987
C       4.4715155966       -0.8912051397       -0.5710273578
C       3.1690411488       -0.4216370588       -0.8466334854
H       2.8109404961       0.5889840119       -0.7315883992
C       2.3946954941       -1.5127382099       -1.314223357
H       1.3750682438       -1.4493994505       -1.6451175616
C       3.1956751237       -2.6673544685       -1.2863888599
C       2.8931738454       -4.0503212673       -1.7799848532
H       2.2158610123       -3.9986130964       -2.6346815602
H       2.3735495829       -4.6202051343       -1.0079692419
C       4.1896918409       -4.7745485296       -2.1630219188
H       3.976742171       -5.8243241269       -2.3759577319
H       4.5906586908       -4.3398284969       -3.0845248684
C       5.2429987909       -4.6658886332       -1.0575067404
H       6.1248103383       -5.2550102171       -1.3175476542
H       4.8429852197       -5.0935020104       -0.1367652735
C       5.6594411531       -3.2126074645       -0.804644522
H       6.2302147781       -3.1425988294       0.124114137
H       6.3427953068       -2.8923918115       -1.5997087329
N       1.6993717005       -3.5069313504       1.3927025184
N       -0.6694248085       -3.4059356719       0.8826053187
Si       -1.8524702871       1.7420706972       -0.4473466835
Si       -2.1693123752       -2.9351917786       1.6708828222
Ti       2.8932718814       -1.8830110508       1.018437712
C       5.1715297184       0.5805013852       1.2906072508
C       5.6067085453       -0.0840081367       -0.0217438003
H       4.5300647972       1.435879788       1.0733072011
H       6.0368872564       0.9713485605       1.8341773949
H       6.4609980192       -0.7381586088       0.1586496225
H       5.9376672789       0.6675248265       -0.7431216716
103
C36H60N2Si4Ti --> racEBTHI_Ti_TMS   P1-TMS @ b3lyp/gd3bj/def2tzvp
C                    -0.28694  -0.66714   0.000 
C                     0.72381  -1.27099   0.3331 
C                     1.88026  -1.87242   0.75942 
C                     2.14588  -3.19537   0.9668 
C                    -1.56232   1.88281  -0.97071 
H                    -1.02169   2.46627  -0.22235 
H                    -2.50307   2.39665  -1.18369 
H                    -0.96639   1.87677  -1.88573 
C                    -2.89452   0.1862    1.21644 
H                    -3.07162  -0.82228   1.59599 
H                    -3.86531   0.65783   1.04334 
H                    -2.37745   0.74889   1.99632 
C                    -2.79394  -0.84511  -1.67048 
H                    -2.20547  -0.92316  -2.58656 
H                    -3.7462   -0.36814  -1.91636 
H                    -3.00546  -1.85847  -1.32357 
C                    -0.2322   -3.53092   3.31874 
H                     0.56375  -3.7464    4.02819 
H                    -1.17936  -3.7662    3.81249 
H                    -0.23233  -2.46744   3.09605 
C                    -1.79127  -4.21301   0.88905 
H                    -1.81655  -3.15799   0.6122 
H                    -2.62469  -4.40544   1.56984 
H                    -1.96017  -4.8017   -0.01105 
C                    -0.14353  -6.36592   2.35431 
H                    -0.2319   -7.08659   1.54358 
H                    -0.97401  -6.53861   3.04426 
H                     0.78243  -6.58011   2.89171 
C                     0.18778  -3.60321  -2.03743 
H                    -0.84096  -3.45639  -1.71259 
H                     0.17131  -3.9822   -3.06351 
H                     0.65903  -2.62087  -2.04169 
C                     0.24062  -6.48359  -1.05077 
H                     0.79141  -7.25313  -0.50825 
H                     0.23507  -6.76955  -2.10677 
H                    -0.79153  -6.49187  -0.70647 
C                     3.46557  -4.99012   3.8839 
H                     3.77053  -4.14568   4.50177 
H                     3.86316  -5.90046   4.3405 
H                     2.37786  -5.05284   3.91957 
C                     5.97025  -4.65938   2.20124 
H                     6.43864  -4.85684   1.23636 
H                     6.37075  -5.38879   2.90989 
H                     6.29128  -3.67135   2.53084 
C                     3.16704   0.21867   2.59902 
C                     4.34266   0.6544    1.94483 
C                     5.38599  -0.24526   2.30358 
H                     6.41743  -0.17414   2.00857 
C                     4.84177  -1.22648   3.15829 
H                     5.37647  -2.04871   3.60355 
C                     3.4771   -0.93552   3.35017 
C                     2.47597  -1.60805   4.22047 
H                     2.96376  -2.04406   5.09413 
H                     2.02223  -2.42906   3.67018 
C                     1.3926   -0.61115   4.64805 
H                     0.60294  -1.13802   5.18703 
H                     1.82573   0.11231   5.34687 
C                     0.79852   0.12428   3.44601 
H                     0.00599   0.80022   3.77406 
H                     0.33405  -0.59319   2.77271 
C                     1.84534   0.91849   2.65568 
H                     1.46353   1.11894   1.65249 
H                     2.00623   1.89434   3.12839 
C                     5.76444  -0.96142  -0.69498 
C                     4.87065   0.13529  -0.70849 
C                     3.6179   -0.34257  -1.14863 
H                     2.70659   0.2275   -1.23707 
C                     3.75397  -1.7219   -1.4551 
H                     2.97203  -2.35261  -1.83397 
C                     5.07753  -2.10956  -1.17421 
C                     5.77018  -3.42431  -1.39436 
H                     5.41207  -3.88184  -2.31667 
H                     5.5133   -4.11925  -0.59401 
C                     7.29313  -3.25716  -1.44389 
H                     7.76639  -4.2397   -1.39053 
H                     7.58244  -2.82022  -2.40524 
C                     7.80379  -2.35687  -0.31936 
H                     8.89512  -2.32576  -0.32274 
H                     7.50147  -2.77131   0.64579 
C                     7.24571  -0.94166  -0.4665 
H                     7.52202  -0.32945   0.39286 
H                     7.7167   -0.4621   -1.33318 
N                     3.46177  -3.44533   1.30697 
N                     1.21842  -4.26959   0.73256 
Si                   -1.87049   0.13286  -0.35937 
Si                   -0.17253  -4.57823   1.77439 
C                     3.75669  -6.48338   1.28152 
H                     2.68936  -6.66708   1.17205 
H                     4.21627  -6.54339   0.29544 
H                     4.1779   -7.28517   1.89463 
C                     2.81409  -5.08283  -1.67746 
H                     2.85777  -4.71953  -2.706 
H                     3.56695  -4.5648   -1.0973 
H                     3.07114  -6.1424   -1.68435 
Si                    4.09825  -4.83666   2.11864 
Si                    1.10923  -4.81968  -0.9479 
C                     5.20849   1.51659  -0.23568 
C                     4.42954   1.85028   1.04438 
H                     6.28048   1.57041  -0.04183 
H                     4.99699   2.25643  -1.01097 
H                     3.41607   2.15667   0.78115 
H                     4.88459   2.70067   1.56169 
Ti                    3.93262  -1.45435   0.92258 
135
C54H76N2Si2Ti --> racEBTHI_Ti_Dipp P1-Dipp  @ b3lyp/gd3bj/def2tzvp
C                 -1.72716629   -0.15222482    0.00000000
C                 -2.70744729   -0.82435382    0.29374300
C                 -3.66691629   -1.73862482    0.63566100
C                 -5.05177029   -1.79478182    0.53477400
C                  1.10925371    0.42957118    0.78622000
H                  0.80801371    0.64822118    1.81254600
H                  2.00979971    1.00834218    0.56590500
H                  1.36997071   -0.62984682    0.73343500
C                 -0.69212829    2.66591118   -0.30726000
H                 -1.49982929    2.92612418   -0.99422400
H                  0.17604071    3.27966518   -0.56039200
H                 -1.01320829    2.93297318    0.70138000
C                  0.28269471    0.42504818   -2.16593100
H                  0.51433171   -0.63829482   -2.25795400
H                  1.17699771    0.99080518   -2.43963000
H                 -0.49825429    0.65943318   -2.89230200
C                 -6.60731829    0.86042518    2.79041200
H                 -7.66367029    0.61956018    2.74368100
H                 -6.51406329    1.86045418    3.22282900
H                 -6.12656229    0.16716918    3.48016700
C                 -4.05730029    1.57002918    1.56120300
H                 -3.50259129    0.92180018    2.23625900
H                 -4.25316629    2.51026818    2.08708200
H                 -3.41900529    1.77922118    0.71017900
C                 -6.57636129    2.22140618    0.07056000
H                 -5.98595329    2.46336118   -0.81136000
H                 -6.64780929    3.12713818    0.67925300
H                 -7.57523529    1.96546718   -0.27092700
C                 -2.05648229   -3.50198082    2.89363200
C                 -1.94272829   -4.83929382    2.46225000
C                 -3.24420429   -5.40056782    2.44217800
H                 -3.50096529   -6.40955082    2.15899900
C                 -4.14704929   -4.41024682    2.89022800
H                 -5.20713529   -4.54972882    2.95824400
C                 -3.41330429   -3.23474682    3.19100800
C                 -3.83086629   -1.93683582    3.80859300
H                 -4.60761029   -2.10390182    4.54884300
H                 -4.25056329   -1.28618882    3.03924000
C                 -2.64121029   -1.22962082    4.46657500
H                 -2.94827529   -0.22952082    4.78014800
H                 -2.35454229   -1.77094182    5.37472800
C                 -1.44572629   -1.14127282    3.52295800
H                 -0.63299729   -0.57961482    3.98822800
H                 -1.73057329   -0.59966382    2.62175200
C                 -0.93866629   -2.53231082    3.13143500
H                 -0.29447429   -2.45418582    2.25290900
H                 -0.30848529   -2.93387282    3.93350800
C                 -2.65229329   -5.44891182   -1.04924900
C                 -1.57357629   -5.13515682   -0.20675700
C                 -1.32321229   -3.74050782   -0.34712000
H                 -0.56781729   -3.16650382    0.16309900
C                 -2.19364229   -3.23498182   -1.34302900
H                 -2.19074129   -2.22602382   -1.71120700
C                 -3.00873629   -4.28682382   -1.78684000
C                 -3.73559229   -4.44178282   -3.08682400
H                 -3.54008529   -3.58171482   -3.72138200
H                 -4.81349829   -4.51358982   -2.98231400
C                 -3.18497629   -5.71422782   -3.75920600
H                 -3.66495029   -5.85890582   -4.72957200
H                 -2.12357629   -5.54526282   -3.95718700
C                 -3.34290529   -6.99338282   -2.91543300
H                 -2.56749429   -7.70025082   -3.21512800
H                 -4.29495329   -7.47279882   -3.14417400
C                 -3.26208029   -6.77141282   -1.37570800
H                 -4.27114129   -6.81878182   -0.96447500
H                 -2.70694029   -7.58407182   -0.90810600
N                 -5.47886529   -3.08798682    0.66635700
N                 -5.87172029   -0.65801082    0.24574500
Si                -0.27717929    0.83716318   -0.41820900
Si                -5.75134029    0.90167718    1.12171600
C                 -0.83280329   -6.09965082    0.66362500
C                 -0.66915129   -5.50984782    2.06461400
H                 -1.39168829   -7.03449382    0.72186800
H                  0.14005671   -6.34476382    0.22778500
H                  0.13860871   -4.77733482    2.06918700
H                 -0.39219429   -6.28382082    2.78535100
C                 -6.72343229   -3.70163882    0.98753900
C                 -7.22934729   -4.65304282    0.05192000
C                 -7.41637529   -3.58999182    2.23487400
C                 -8.32464329   -5.45042682    0.36295300
C                 -8.50570029   -4.42827382    2.48569600
C                 -8.96574629   -5.35822882    1.58162200
H                 -8.68786029   -6.15669482   -0.36859900
H                 -9.01158129   -4.34096482    3.43669800
H                 -9.81202229   -5.99046682    1.81660600
C                 -6.67523729   -0.62109082   -0.96955100
C                 -8.08303429   -0.65607282   -0.90034600
C                 -6.04996729   -0.41127182   -2.22252400
C                 -8.83254529   -0.46784582   -2.06089000
C                 -6.84613529   -0.23696782   -3.35234800
C                 -8.22775429   -0.25574382   -3.28247400
H                 -9.91207829   -0.49264082   -1.99807900
H                 -6.37295329   -0.07223482   -4.30950500
H                 -8.82366429   -0.10922582   -4.17435500
C                 -4.54406529   -0.32942582   -2.40604900
H                 -4.07816029   -0.91090082   -1.61960200
C                 -8.84748429   -0.89142182    0.38311300
H                 -8.10785029   -1.12187182    1.14199800
C                 -9.64786929    0.34220318    0.82403400
H                -10.38529229    0.61297618    0.06595900
H                -10.19097729    0.13042318    1.74775200
H                 -9.01717129    1.21035018    0.99830800
C                 -9.79800929   -2.08759182    0.26435400
H                -10.24352029   -2.31285082    1.23359900
H                -10.61188829   -1.87405882   -0.43100200
H                 -9.28026629   -2.97737682   -0.08052200
C                 -4.07777929   -0.90548982   -3.74789000
H                 -4.27227529   -0.21807982   -4.57345400
H                 -2.99989729   -1.07449882   -3.72153600
H                 -4.57196129   -1.84770482   -3.97544000
C                 -4.02770429    1.10973918   -2.28925200
H                 -2.95813529    1.13715618   -2.50004400
H                 -4.53848129    1.75818818   -3.00532000
H                 -4.16911929    1.51524418   -1.29383600
C                 -7.11726429   -2.63025382    3.38509600
H                 -6.30359529   -1.97697782    3.08625800
C                 -6.74515329   -3.35166782    4.69692800
H                 -5.85539429   -3.96775582    4.63414300
H                 -6.58568629   -2.61513182    5.48717900
H                 -7.56651229   -3.99324082    5.01801900
C                 -8.34192129   -1.76604382    3.74217700
H                 -8.76354829   -1.25178982    2.88893700
H                 -9.12960129   -2.38200382    4.17683600
H                 -8.06534229   -1.01956982    4.48641800
C                 -6.64025629   -4.80761882   -1.33331100
H                 -5.59347029   -4.52817282   -1.25862600
C                 -7.31691429   -3.85132882   -2.32381700
H                 -6.90124729   -3.97008182   -3.32691100
H                 -8.38657129   -4.06419282   -2.38012400
H                 -7.19459629   -2.81622282   -2.02883700
C                 -6.73125129   -6.23443082   -1.88281000
H                 -7.75539729   -6.49444582   -2.15420400
H                 -6.13847029   -6.32071282   -2.79265200
H                 -6.37790929   -6.97862882   -1.16822600
Ti                -3.37875329   -3.77861982    0.77063800
97
C36H56N2Si2Zr --> racEBTHI_Zr_iPr   P2a-iPr  @ b3lyp/gd3bj/def2tzvp
C       -0.9503792695       0.6546662677       0.0979522223
C       -1.9155201773       1.266167079       0.5355232793
C       -3.033227007       1.8710288558       1.0654910605
C       -3.2365849876       3.2246182261       1.2256256078
C       0.2298955074       -2.00939872       -0.6754497014
H       -0.1217754489       -2.4623441098       0.2539144219
H       1.133175298       -2.5386977944       -0.9893458773
H       -0.5367270816       -2.1689499738       -1.4366537999
C       1.8888690535       0.0572269235       0.8773342118
H       2.0939625113       1.1175339283       1.0364611802
H       2.8239585763       -0.4293340909       0.587971559
H       1.5663541961       -0.3665195925       1.8305741998
C       1.1610518606       0.56844295       -2.0579728081
H       0.4061112071       0.4553703304       -2.8387464895
H       2.0783353397       0.0823417987       -2.4002967487
H       1.3670707968       1.6347704814       -1.9450502795
C       -0.6266912128       2.9548744193       3.1156383273
H       -1.3935952888       3.0889654338       3.8786074548
H       0.3442810297       3.0533991632       3.6093724014
H       -0.7033205649       1.9476315198       2.7143635818
C       0.7096563624       4.0418327923       0.5916095238
H       0.5876354005       3.1123760946       0.0362449804
H       1.6522420758       3.9916526873       1.1432435495
H       0.7933517731       4.8619514176       -0.1234561663
C       -0.4793364727       5.9130164747       2.6841066136
H       -0.3134258979       6.7557621783       2.014299282
H       0.3921694217       5.8380741186       3.3405277526
H       -1.3442688918       6.1456650926       3.3091040271
C       -4.9989680023       -0.2478561934       2.8926208006
C       -6.2596552519       -0.4080244888       2.2598461923
C       -7.0490323617       0.7228504797       2.5986689791
H       -8.067037591       0.8998358615       2.287669211
C       -6.2814677454       1.5625158079       3.4407068666
H       -6.611541393       2.4911804528       3.8767288572
C       -5.0173438308       0.9629580754       3.6291450828
C       -3.8593215272       1.4187839842       4.460597602
H       -4.2175524012       1.914670215       5.3654002569
H       -3.2784281693       2.1558929791       3.9053750747
C       -2.9544579338       0.2333808753       4.813171048
H       -2.0416823422       0.59999719       5.2870244054
H       -3.4596525169       -0.4059357159       5.5452593669
C       -2.6019906394       -0.5862699748       3.5707681526
H       -1.8989089519       -1.3805156294       3.830238279
H       -2.1023966735       0.0565830068       2.8467613587
C       -3.8427249588       -1.2049106651       2.915035447
H       -3.592572404       -1.5445688071       1.9069726438
H       -4.1475727805       -2.0989782527       3.4716295464
C       -6.8456362588       1.364572605       -0.8478165805
C       -6.4304881044       0.0431548417       -0.5459744567
C       -5.046825155       -0.0369063661       -0.8269515525
H       -4.412144143       -0.8971338508       -0.6805049871
C       -4.6196031332       1.2127614273       -1.3428810249
H       -3.6169385535       1.4399857749       -1.6603956709
C       -5.7247127624       2.0852771556       -1.3577469693
C       -5.8245197966       3.4926452043       -1.877221843
H       -5.2027575207       3.6037210923       -2.7676539914
H       -5.4340195565       4.1986729449       -1.1404615615
C       -7.2828567404       3.8451326093       -2.1938438977
H       -7.3678105931       4.9147736943       -2.3964874395
H       -7.5940988335       3.3244757292       -3.1053844499
C       -8.2198502557       3.4484061438       -1.0502169047
H       -9.2338951481       3.7993225001       -1.2517258625
H       -7.8946062702       3.9430788717       -0.1315370998
C       -8.2358804004       1.9313052594       -0.8340468134
H       -8.7620369198       1.6875448598       0.092102658
H       -8.8113002924       1.4602715716       -1.6393302611
N       -4.5452659795       3.5832558622       1.5160145807
N       -2.2778010482       4.2375200493       0.9805615314
Si       0.5657608638       -0.1755442498       -0.4377396253
Si       -0.7173220265       4.2705077123       1.7898354755
Zr       -5.2247162092       1.5884483727       1.1077046095
C       -7.2807666355       -1.0364399464       0.0574387279
C       -6.6702227853       -1.5473585942       1.3721334749
H       -8.2799310864       -0.6405749532       0.2468627013
H       -7.4078518757       -1.8663387559       -0.643244725
H       -5.7924190927       -2.1569016473       1.1518212504
H       -7.3786203184       -2.2040780298       1.8862102436
C       -4.8382685862       4.856735135       2.1533411463
H       -4.2499233422       5.6428275679       1.6717170438
C       -2.5956455978       5.0335580561       -0.2299469282
H       -3.6844406109       5.0902781517       -0.2723585621
C       -4.4522464106       4.8671258783       3.6350884924
H       -3.4005251665       4.6130202397       3.7582319282
H       -4.6145110619       5.8578029756       4.0661916075
H       -5.0433403077       4.1465669222       4.1999802414
C       -6.3107586077       5.1973444201       1.9618425493
H       -6.5473090952       5.300308253       0.9027457489
H       -6.9479706955       4.4133558158       2.378517169
H       -6.5625043007       6.1348584532       2.4601630031
C       -2.0758078082       6.464892841       -0.1718917865
H       -2.438720434       7.0165496523       -1.0407599528
H       -2.417380656       6.9766153482       0.7274986903
H       -0.9861817212       6.503140598       -0.1963527734
C       -2.1289666576       4.3240758287       -1.5033736074
H       -1.0415614966       4.3161337063       -1.5728278022
H       -2.4679264001       3.290625206       -1.5094613194
H       -2.5258943367       4.8265035903       -2.3888683016
103
C36H60N2Si4Zr --> racEBTHI_Zr_TMS   P2a-TMS  @ b3lyp/gd3bj/def2tzvp
C       -0.8666038648       -0.1643811168       -0.0057326989
C       -0.1745425769       -1.1184908035       0.3192827423
C       0.6644664524       -2.1228148879       0.7447281337
C       0.3518041071       -3.4335946821       0.9931322377
C       -1.0165409624       2.6928283138       -0.9545093175
H       -0.2898515977       3.0062730153       -0.2018867357
H       -1.6742558263       3.5405967456       -1.1623187114
H       -0.4700639173       2.4572519587       -1.8701296907
C       -2.9156473377       1.6490850045       1.2217737405
H       -3.4846928102       0.7935946984       1.5913769496
H       -3.6134692759       2.4740148319       1.0564917166
H       -2.2163740769       1.947129499       2.0056662072
C       -3.2316798817       0.6903941363       -1.6760387634
H       -2.7210454067       0.3896824968       -2.5928668742
H       -3.9110520754       1.5117476738       -1.9181248499
H       -3.8338286148       -0.1552444428       -1.3380190486
C       -1.7964388922       -2.6629394497       3.3263421813
H       -1.0912292236       -3.1715514429       3.9803309784
H       -2.7004666467       -2.4664624547       3.909121984
H       -1.3756808837       -1.7049724035       3.031082566
C       -3.63859128       -2.7020281456       0.9694584121
H       -3.2247871944       -1.7540116444       0.6243597307
H       -4.447959843       -2.4861244292       1.6719508333
H       -4.0757973721       -3.2131677314       0.1124607035
C       -3.0176871778       -5.2921195329       2.492062213
H       -3.4306696855       -5.9193588571       1.7033800431
H       -3.823226323       -5.0751278827       3.1988492247
H       -2.261524687       -5.8755815324       3.0204749639
C       -1.6127409296       -3.0680955407       -2.0148026026
H       -2.4900325789       -2.5071058301       -1.6960309451
H       -1.7890771202       -3.4304162924       -3.0318189735
H       -0.7805327695       -2.3649103751       -2.0388332604
C       -2.7238191382       -5.6969367572       -0.9473701488
H       -2.5378925184       -6.5978010501       -0.3609680876
H       -2.852873888       -6.0043520551       -1.9891558006
H       -3.6661736006       -5.2615872913       -0.6186242452
C       0.8295090906       -5.5505240017       4.0005110796
H       1.4289114037       -4.8241481393       4.5504970868
H       0.8973991582       -6.5082734357       4.523316306
H       -0.2103948665       -5.2260077055       4.0454520447
C       3.2238604474       -6.2942802277       2.2776498851
H       3.5806943144       -6.5817989124       1.2872174314
H       3.3334860331       -7.1651811278       2.9283107919
H       3.8871348867       -5.5161508804       2.6611076836
C       2.8973079457       -0.6146920971       2.5618962502
C       4.1443336819       -0.7215692667       1.8959126308
C       4.7494688227       -1.9343626136       2.3233913307
H       5.7197367159       -2.2979958211       2.0300222186
C       3.8747681025       -2.564987619       3.2424195456
H       4.0588894906       -3.4932575294       3.7603806228
C       2.7359458307       -1.7485181253       3.3947609129
C       1.5598686721       -1.9155485895       4.2998890847
H       1.8565451307       -2.4399480006       5.2108144045
H       0.8072783945       -2.5327500387       3.8124663896
C       0.9548629855       -0.5473441109       4.6343899325
H       0.0262249688       -0.6849698788       5.1917527909
H       1.6413669255       0.0005940972       5.2885574034
C       0.6838573205       0.2683842285       3.369445263
H       0.2050199223       1.2151418949       3.6281786442
H       -0.0164218071       -0.2697714515       2.734091963
C       1.9534494968       0.5502049367       2.5572803569
H       1.672831081       0.8285505419       1.5390842545
H       2.481502344       1.412153828       2.9811866475
C       4.7107073505       -2.9161823658       -0.8128406441
C       4.3737231097       -1.5397924217       -0.8248478657
C       3.0419205096       -1.4351560279       -1.2869000038
H       2.465640168       -0.5281707768       -1.3854418417
C       2.5759664769       -2.7392170668       -1.6079052559
H       1.6012704398       -2.9733047097       -1.9983294823
C       3.6015884893       -3.6584898807       -1.3153590515
C       3.6606184593       -5.1467519215       -1.5332646269
H       3.1406192269       -5.4076964528       -2.4555677806
H       3.1316174768       -5.6714660248       -0.7345747053
C       5.1100292247       -5.6423553333       -1.5761335836
H       5.1222261497       -6.7335263055       -1.5411557979
H       5.5692197746       -5.3508499411       -2.5263062882
C       5.9371210698       -5.0621579197       -0.4284983842
H       6.9344412562       -5.5059682773       -0.4149725323
H       5.4661777751       -5.3194804294       0.5253971062
C       6.0503867091       -3.5415778523       -0.5529886971
H       6.5323729226       -3.1226083092       0.3314406027
H       6.7116858812       -3.3028029449       -1.39431938
N       1.42536375       -4.23189086       1.3791114135
N       -0.9373376937       -4.024714342       0.7751805234
Si       -1.9966304233       1.204806146       -0.3570991471
Si       -2.2958146423       -3.6821576208       1.8450052504
Zr       2.8146328031       -2.6260455843       0.9185939975
C       0.4321436656       -7.1192144454       1.4401422237
H       -0.615381528       -6.8450997093       1.325792512
H       0.8224791735       -7.3893835933       0.4590397385
H       0.4827359333       -8.0074209114       2.0760375643
C       0.2131564176       -5.4520112073       -1.5877721739
H       0.3484422759       -5.2177891381       -2.6456177612
H       1.122922262       -5.1916519359       -1.0588198033
H       0.0751459089       -6.5296116791       -1.4977613025
Si       1.4266079964       -5.7361500073       2.2271717467
Si       -1.2572826968       -4.5240969219       -0.8892879325
C       5.2636203335       -0.4310516492       -0.3405163784
C       4.6828314953       0.2659562869       0.9001092607
H       6.2430310393       -0.8476569108       -0.1008824971
H       5.4290677666       0.3030904318       -1.13291832
H       3.8693843841       0.9260307464       0.5941686745
H       5.4415903047       0.9078770496       1.3589347199
135
C54H76N2Si2Zr --> racEBTHI_Zr_Dipp P2a-Dipp  @ b3lyp/gd3bj/def2tzvp
C       -1.6758855433       0.7810485648       -0.3474124621
C       -2.2271291722       1.6659511395       0.2963110332
C       -3.0404588605       2.5132109538       1.0055001705
C       -3.0416800273       3.886024647       1.2406097122
C       -2.0253591156       -1.9950708468       -1.4296662444
H       -2.5000587366       -2.3355501048       -0.5063399529
H       -1.5308041169       -2.8561481208       -1.8863848738
H       -2.8125984776       -1.6589943023       -2.1077650951
C       0.5123586741       -1.2420854155       0.1107259764
H       1.2390643942       -0.4610902508       0.3414359464
H       1.0514879487       -2.0950747198       -0.3096420804
H       0.0572019564       -1.5588308626       1.0513540479
C       0.0302671018       -0.1043933009       -2.6928862861
H       -0.7064128223       0.2434812578       -3.4199708952
H       0.5703306745       -0.9450285555       -3.1359948016
H       0.7439849526       0.7051918973       -2.5283785154
C       -0.090006151       4.2454658483       3.5854034436
H       -0.1883191198       5.2469358744       3.9927182932
H       0.9032918884       3.8753051903       3.8529679008
H       -0.8170072573       3.6041573891       4.0824936143
C       0.4380403184       2.4335601454       1.344285667
H       -0.0806445786       1.6198131929       1.8393636103
H       1.4610559365       2.4682577491       1.7344818263
H       0.4835123711       2.2052563952       0.2842707359
C       1.0501133628       5.2319929145       0.8807364857
H       1.1095248445       4.9815491746       -0.1793978493
H       2.0177248047       4.9865641832       1.3274453839
H       0.9059416566       6.303756191       0.9499172618
C       -4.4902829444       0.232617134       2.9040402533
C       -5.838425206       0.0422088618       2.5370502193
C       -6.5780796895       1.1517211511       3.0169395002
H       -7.6454312877       1.2908363992       2.9344299988
C       -5.6795587419       2.0012431858       3.7165718488
H       -5.9612726285       2.8925511485       4.2403711812
C       -4.3905773153       1.4234773485       3.6627194162
C       -3.1048829096       1.8153114437       4.323264346
H       -3.2986967549       2.3132426565       5.2732644279
H       -2.5675045198       2.5238747558       3.6892490081
C       -2.2134058265       0.5880191388       4.5372841474
H       -1.2425911015       0.9096558341       4.9206932617
H       -2.6582133559       -0.0602380474       5.299682616
C       -2.0311896395       -0.1869914493       3.2348751882
H       -1.3308386536       -1.0127641627       3.3750500968
H       -1.5982148579       0.4714691606       2.4844728266
C       -3.3585208447       -0.7293770213       2.6975799334
H       -3.2449766117       -0.9773234448       1.6400949102
H       -3.6101661616       -1.6653213663       3.2091613463
C       -7.0656777864       1.6397866397       -0.5276248709
C       -6.468368874       0.4272328049       -0.1339936806
C       -5.1091546312       0.4728342927       -0.529224152
H       -4.360409662       -0.2834061488       -0.3641526
C       -4.8933759548       1.6850794724       -1.2329627349
H       -3.9645817341       1.9731181599       -1.6912423159
C       -6.1030968942       2.4033612871       -1.2490938818
C       -6.4851735732       3.5826593557       -2.0929690529
H       -6.0125193896       3.4841544005       -3.0718926545
H       -6.107067165       4.5058604454       -1.6727302779
C       -8.008843195       3.6680001572       -2.2592000445
H       -8.2778995215       4.6392760191       -2.6768437537
H       -8.3357922296       2.9134513452       -2.9821996426
C       -8.7513574359       3.4309874712       -0.9429158391
H       -9.821077669       3.606011493       -1.0722081434
H       -8.4084276429       4.1466943697       -0.1920629899
C       -8.5149422362       2.0116812687       -0.427806703
H       -8.8865189954       1.9103323024       0.5958454047
H       -9.0993834188       1.306155356       -1.0293361431
N       -4.314338374       4.352652588       1.5241390378
N       -1.8667247758       4.684317287       1.1543082174
Si       -0.7966903832       -0.6106818038       -1.0830225532
Si       -0.2350421995       4.1420552645       1.7160163038
Zr       -5.1907555204       2.221399837       1.2512149206
C       -7.1742226047       -0.682997357       0.577831276
C       -6.3578847343       -1.1417667369       1.7848526547
H       -8.1534835341       -0.3311355314       0.9065843067
H       -7.3598398018       -1.5187922799       -0.1031162751
H       -5.5143668442       -1.7464864718       1.4501003167
H       -6.9586448346       -1.781533953       2.4375265461
C       -4.7397774818       5.6124030422       2.0691613284
C       -5.3290001054       6.5958917879       1.228776297
C       -4.7554359554       5.8701196847       3.4694237913
C       -5.9144793977       7.7349033907       1.78146238
C       -5.3400248193       7.0347111441       3.9643386382
C       -5.9351321973       7.9658500201       3.1404079955
H       -6.3551083495       8.466734703       1.1189893062
H       -5.3348113634       7.2044395371       5.0324719297
H       -6.3903772551       8.8597445071       3.5465895961
C       -1.7947041493       5.8662445876       0.3080546005
C       -1.5282151317       7.1342457728       0.8683444605
C       -1.7607767868       5.703871329       -1.0941369218
C       -1.1697804754       8.1849667112       0.0246406703
C       -1.4026435809       6.7875593377       -1.8927610259
C       -1.08561907       8.0175131486       -1.3449681339
H       -0.9483631858       9.15183725       0.4563619821
H       -1.3534569097       6.6572260381       -2.9653425245
H       -0.7911735796       8.8420405511       -1.9815154645
C       -2.0271059625       4.3768190783       -1.7817570049
H       -2.4532369778       3.6930979631       -1.0577214075
C       -1.5982732804       7.4249416186       2.3547844603
H       -1.986814964       6.5305303699       2.8300440019
C       -0.2397021948       7.7716043324       2.9795699013
H       0.1727547677       8.6747318996       2.5248361531
H       -0.3647330546       7.9684167169       4.046733857
H       0.4956440089       6.9805045551       2.8694055016
C       -2.5706265546       8.5728697809       2.644548527
H       -2.7431399455       8.6572855498       3.7182706669
H       -2.1640915633       9.5253929354       2.2983666507
H       -3.5275684881       8.4164975688       2.15985293
C       -3.0369002194       4.5175768187       -2.9259738018
H       -2.6384073233       5.1108475292       -3.7506562023
H       -3.288450542       3.5339864776       -3.3265925661
H       -3.9563709236       4.9922824518       -2.5873495384
C       -0.7296482339       3.7421944078       -2.2948084205
H       -0.9400047475       2.7807519461       -2.7631664199
H       -0.2415193875       4.3876569429       -3.02867604
H       -0.0289479529       3.562150778       -1.4822497189
C       -4.2068777819       4.9274439306       4.5181180602
H       -3.9671784231       4.0008518366       4.0154215617
C       -5.2278369285       4.6520623172       5.6373502257
H       -6.2391406334       4.5099172536       5.2568551849
H       -4.9431648001       3.7659102885       6.2075738329
H       -5.2674140513       5.4863836275       6.3390007349
C       -2.9298448675       5.4604036819       5.1737410318
H       -2.1419851329       5.6182612363       4.44965145
H       -3.1237238433       6.4104822067       5.6755748463
H       -2.5606715631       4.7549856619       5.9214524863
C       -5.3894509422       6.5103531158       -0.2823050887
H       -4.9470117167       5.5585067968       -0.5729545028
C       -4.5962448062       7.6382731748       -0.9502059148
H       -4.5514814438       7.4839766152       -2.0297699718
H       -5.0781084754       8.602077735       -0.7728858854
H       -3.5839199212       7.6977348435       -0.5737243954
C       -6.8405003224       6.5888684759       -0.7748348002
H       -7.2696087484       7.5635635651       -0.5424421673
H       -6.8921848416       6.4658654975       -1.8573160522
H       -7.471510024       5.8371037959       -0.3079797558
100
C36H58N2Si3Zr --> racMe2SiBTHI_Zr_iPr   P2b-iPr @ b3lyp/gd3bj/def2tzvp
C       2.2418659612       1.5880988471       11.4552047605
C       2.4148392468       2.6234786943       12.0832731568
C       2.6828194729       3.8094939197       12.729498442
C       1.8676678015       4.4575063944       13.6321998193
C       3.4004980447       -0.4517450762       9.5638663488
H       3.7811529817       0.3361310444       8.9104938664
H       3.1949200226       -1.3314784042       8.9487717729
H       4.1911607318       -0.7115944514       10.2709155529
C       0.5197413153       0.5585318872       9.21958925
H       -0.3841952617       0.9029906892       9.7254575007
H       0.255550352       -0.3051949588       8.6039680474
H       0.8558224444       1.3581372424       8.5563372558
C       1.2350927832       -1.2541301981       11.5883831781
H       1.9898956502       -1.5224818709       12.3303631443
H       0.9920298071       -2.1508093221       11.0124295605
H       0.3356990267       -0.9441246649       12.1243521607
C       -0.122788917       4.5553252859       11.0967626073
H       0.184977776       5.6005249011       11.1351298991
H       -0.9623188208       4.4887017374       10.3989084429
H       0.6976914907       3.9627854143       10.6998320713
C       -1.349432291       2.181070327       12.5863299555
H       -0.5223805148       1.5074770168       12.3636040921
H       -2.070849687       2.1229127175       11.7669489451
H       -1.8507753332       1.8256678776       13.4882763762
C       -2.1847490889       5.0432390307       13.2125467797
H       -2.7550964228       4.6819685557       14.067329939
H       -2.8679979179       5.0966762932       12.3602922186
H       -1.8542552669       6.0600889316       13.4348723947
C       0.4456139275       3.5309650355       15.3417905677
H       1.2083515373       4.0492613756       15.9253712022
C       0.7877317181       2.0389994142       15.3727829858
H       -0.000737093       1.4443635207       14.912300751
H       0.9163552481       1.6971179111       16.4027071885
H       1.7070519604       1.8477739263       14.8245232575
C       -0.8967653908       3.8009793023       16.0108042752
H       -1.14434997       4.8620573262       15.9952578584
H       -0.8569354886       3.4711985566       17.0503942691
H       -1.7063642113       3.2523886867       15.5280470591
C       1.7158150052       6.5296305503       14.9648044043
H       0.8658562045       6.0921794625       15.4965230286
C       1.1347118669       7.4943391039       13.9270268603
H       1.9252583117       8.0186725461       13.390975041
H       0.4952012749       8.2373754309       14.40911455
H       0.53383469       6.9530644215       13.1979477557
C       2.5751574119       7.2605300149       15.9891040067
H       2.9022131414       6.577845428       16.7741029692
H       2.0184614845       8.0750824506       16.4550599926
H       3.4639056059       7.6865797785       15.5178812074
C       5.2665145532       5.6287937345       11.3403164568
C       6.3310679054       5.7685593693       12.2871772786
C       5.9356018937       6.8197042069       13.1716773332
H       6.5088265376       7.1831554928       14.010855199
C       4.6798431327       7.3148590044       12.7677344759
H       4.1402312088       8.1261316919       13.2278585171
C       4.2650930495       6.5870648201       11.6317858614
C       3.0255717489       6.7542440091       10.8105274488
H       2.7530327878       7.8104790674       10.7517219196
H       2.195591198       6.2404030853       11.2984395809
C       3.2269045051       6.1654410585       9.4111361756
H       2.2740001417       6.154045375       8.8782407032
H       3.904952231       6.8084095428       8.8396158507
C       3.7998877251       4.7500319095       9.4857638767
H       3.8724826285       4.3195048459       8.4847339748
H       3.1180721285       4.1172933597       10.0539212626
C       5.1828197316       4.7154524202       10.148193791
H       5.4249583622       3.6869827427       10.4201903993
H       5.9480626967       5.025612687       9.427866243
C       6.1108377184       4.0268841355       15.2783404993
C       6.5641276751       3.5741953758       13.9992415968
C       5.602504565       2.6248989975       13.5564673473
H       5.5981278316       2.118908332       12.6035219426
C       4.6117625577       2.4623238821       14.5518724564
H       3.7710246865       1.793876695       14.4886380852
C       4.9207369931       3.3206541171       15.6223354455
C       4.2101296921       3.4765645016       16.9379167939
H       3.8730269789       2.5009029149       17.2943472856
H       3.3085583572       4.0814377202       16.8071564248
C       5.1248889181       4.1392337762       17.973954035
H       4.5412886777       4.4302360837       18.8497195328
H       5.8705740003       3.4148151213       18.3171509385
C       5.8488325754       5.3539997669       17.3897487723
H       6.4160611995       5.8675750712       18.1686160726
H       5.1097238836       6.070039993       17.018011423
C       6.7900911549       4.9527951009       16.2497717553
H       7.1787296023       5.8432955764       15.7551306964
H       7.6625900864       4.4381774506       16.6675839536
C       9.1106681846       5.3605331397       13.5645427661
H       9.740399949       4.6316341565       14.0794385855
H       8.8301019233       6.1274880011       14.2858380446
H       9.7139579489       5.8390927324       12.7896642417
C       8.200349783       3.41069665       11.3941247925
H       8.5964498612       4.0032158755       10.5668130213
H       7.3996847296       2.7846367463       11.002201111
H       8.9964594415       2.7515171       11.7476556221
N       2.4926627779       5.4662372081       14.3496465761
N       0.5452545024       4.0828082017       13.9684952076
Si       1.8555916158       0.1209550294       10.4675976496
Si       -0.7233901477       3.9422343708       12.7585635777
Si       7.6296591444       4.5190858408       12.7878556179
Zr       4.4105603447       4.8648308095       13.613704012
106
C36H62N2Si5Zr --> racMe2SiBTHI_Zr_TMS   P2b-TMS @ b3lyp/gd3bj/def2tzvp
C       0.4216261096       -0.2082721368       -0.0059646867
C       1.0785009934       -1.174065165       0.3550261079
C       1.8894324336       -2.1872319966       0.810561139
C       1.5673369407       -3.501225845       1.027042343
C       0.4287110374       2.6366647236       -0.9862327552
H       1.123624839       2.9289692367       -0.1960032453
H       -0.1814411552       3.507644243       -1.2382377342
H       1.016515423       2.3703658169       -1.867209651
C       -1.6327229914       1.6859648082       1.0852819597
H       -2.2506381637       0.8538103582       1.4288747544
H       -2.2915132195       2.5318149533       0.8725966817
H       -0.9698040343       1.9690980806       1.9054548613
C       -1.8123615163       0.7018267834       -1.8166109794
H       -1.2588500699       0.3771341632       -2.6997761436
H       -2.4535988772       1.5387099067       -2.1048989078
H       -2.455837379       -0.1235966061       -1.5056356341
C       -0.6088411239       -2.6264674993       3.2671142383
H       0.0654773445       -3.1388573725       3.950957612
H       -1.5198393848       -2.3891245289       3.8232248071
H       -0.1521084676       -1.6895505997       2.9564464477
C       -2.4077211067       -2.7123698496       0.8689960463
H       -1.9743766754       -1.7823618362       0.4995159054
H       -3.2279703721       -2.4612423792       1.5467322306
H       -2.834952134       -3.2484915341       0.0221476537
C       -1.8521048813       -5.261150755       2.4867288006
H       -2.2354732239       -5.9184383593       1.7073660059
H       -2.6835415873       -5.016897121       3.1534116926
H       -1.1170291842       -5.8235641093       3.0658999661
C       -0.2956803195       -3.1753395736       -2.0346126255
H       -1.1972139618       -2.6246097036       -1.7686220088
H       -0.4092300222       -3.540980299       -3.0591636613
H       0.5269848548       -2.4608765739       -2.0120764304
C       -1.4730410756       -5.7723728998       -0.9509953377
H       -1.31502202       -6.662754383       -0.3407007528
H       -1.5830053711       -6.1004751581       -1.9886051665
H       -2.4155511991       -5.3152564955       -0.6535123644
C       2.065849055       -5.5467970593       4.0600938381
H       2.6823617147       -4.8095383361       4.5753034623
H       2.1248247085       -6.4853247541       4.6174402345
H       1.0312706943       -5.2032737586       4.1050198622
C       4.4118670221       -6.3894269351       2.2884765392
H       4.7361210337       -6.6741196515       1.2854180719
H       4.525998224       -7.2669515401       2.9293049304
H       5.098108137       -5.6244025542       2.6573741279
C       4.2127991944       -0.739727132       2.6205407237
C       5.4763963588       -0.9584361951       1.9886217729
C       5.9451717141       -2.2232109935       2.471503622
H       6.8811295725       -2.6906467099       2.2128500227
C       4.9998918432       -2.7490832136       3.3773185176
H       5.0884889848       -3.6710695922       3.9304708142
C       3.9350231581       -1.8324300883       3.4767890568
C       2.7316647105       -1.8901354956       4.358788127
H       2.9724888118       -2.4082200805       5.2896274021
H       1.9502971157       -2.4694715409       3.8696764376
C       2.2141012156       -0.4766966467       4.6407730983
H       1.2653594209       -0.5338383542       5.1781660852
H       2.92127873       0.0439831506       5.2951556687
C       2.0308710251       0.3092548668       3.3433911525
H       1.611360307       1.2951287177       3.5552443916
H       1.3094841373       -0.2047068416       2.7105743211
C       3.3362474704       0.4793216876       2.556024744
H       3.0926263191       0.7386336842       1.5255667467
H       3.9067916005       1.3227406581       2.9594600501
C       5.8926339747       -2.8782712621       -0.7717393378
C       5.4629942316       -1.5143155857       -0.7436149578
C       4.1297866181       -1.51064067       -1.2370407925
H       3.4769685101       -0.6541492619       -1.3000910387
C       3.7613769557       -2.8309015371       -1.5938814418
H       2.8116420073       -3.1276083561       -2.0033738784
C       4.8489106826       -3.6796545486       -1.3144751951
C       4.9912394236       -5.1571878385       -1.5584704281
H       4.5042328942       -5.4282115858       -2.4963357887
H       4.4683300801       -5.7187521931       -0.7799766348
C       6.4637912651       -5.5784894901       -1.5720140256
H       6.5323843883       -6.6677127431       -1.5443645129
H       6.9286794758       -5.2554216888       -2.5089928916
C       7.2316363654       -4.9631487996       -0.4020349484
H       8.2512550502       -5.3520519154       -0.3693759902
H       6.753792724       -5.2552864463       0.5393643639
C       7.2637544455       -3.4378885229       -0.5121628008
H       7.7215664034       -3.003246163       0.3748270211
H       7.9130536748       -3.1547013433       -1.3485148283
C       8.0043099515       -0.0780270517       0.4268357832
H       8.3900231171       0.1026603103       -0.5789574833
H       8.4818695516       -0.9780797487       0.8128337913
H       8.3116180795       0.7573100651       1.0604772866
C       5.3992853022       1.4657398317       -0.0058213471
H       5.5698575261       2.1826940297       0.7993865881
H       4.3259151126       1.4131460488       -0.1852295344
H       5.8700494767       1.8581289691       -0.9102131803
N       2.6315593178       -4.3145099281       1.4025815595
N       0.2800544156       -4.0800720015       0.781824729
Si       -0.6407059631       1.1936980946       -0.4333348887
Si       -1.0983732829       -3.6802577471       1.8059976553
Si       6.1366563542       -0.2014983833       0.4074777658
Zr       4.0309393119       -2.718801291       0.9680166125
C       1.5763802005       -7.177963697       1.558910857
H       0.5370458022       -6.8733508312       1.4467330057
H       1.9451640502       -7.498056019       0.5847131167
H       1.6060449696       -8.0426844595       2.2276081057
C       1.483860472       -5.5845502985       -1.5176041379
H       1.6340824373       -5.3907065227       -2.581713766
H       2.3916408792       -5.3173506699       -0.9871844908
H       1.3300494869       -6.6564384854       -1.3923254649
Si       2.62421413       -5.7999649397       2.2825182655
Si       0.0078895728       -4.6195655493       -0.8778441121
89
C36H48N2Si2Zr --> racEBI_Zr_iPr   P2c-iPr @ b3lyp/gd3bj/def2tzvp
C       -1.5915966092       1.1362059225       0.1454267016
C       -2.5923773868       1.7220034304       0.5341151977
C       -3.7405663687       2.3121617139       1.0107552177
C       -3.9797933867       3.6610738736       1.1700283375
C       -0.2862691501       -1.5099604222       -0.4747265096
H       -0.6726050207       -1.9446955721       0.4495755732
H       0.6492869023       -2.0178506019       -0.722399179
H       -1.005532367       -1.7202933523       -1.2690017533
C       1.2172901205       0.6591198912       1.095122406
H       1.3781773775       1.7301407979       1.2313542577
H       2.1824403981       0.1968046979       0.8724680753
H       0.8574544381       0.253343034       2.0428449617
C       0.6380428395       1.0528067908       -1.8904484303
H       -0.0666955413       0.8884329193       -2.7081391213
H       1.5890015495       0.5884554191       -2.1640691751
H       0.801808707       2.1287607923       -1.8024545418
C       -1.4516008793       3.5246870614       3.1124492097
H       -2.3011921124       3.6013640703       3.7906053675
H       -0.542212116       3.6932214857       3.6957922421
H       -1.425267606       2.5137527996       2.7132382389
C       -0.0467199983       4.5958804334       0.6155300419
H       -0.1229704058       3.652956602       0.0749176458
H       0.8760084395       4.5820225787       1.2019557337
H       0.0419259806       5.4050085845       -0.1115717767
C       -1.3532940031       6.4877972325       2.6055669109
H       -1.2051424475       7.3119871955       1.9087605453
H       -0.4887062271       6.4643125795       3.274926902
H       -2.2334336701       6.7144132745       3.2105331691
C       -5.7755693055       0.0840502952       2.8143600732
C       -7.1032815876       0.08663298       2.2858722438
C       -7.7309892902       1.2662105162       2.7578077298
H       -8.7457115235       1.5612149414       2.5347914639
C       -6.8214843882       2.0177161286       3.5248594772
H       -7.0283772758       2.9539308219       4.0120045463
C       -5.6015887572       1.2855691793       3.5948111331
C       -4.3595663083       1.5411368568       4.2170710218
C       -3.3385564887       0.6419982701       4.0608961122
C       -3.4965531596       -0.5197108349       3.2685228554
C       -4.683767614       -0.8020590004       2.6452228837
C       -7.5407982246       1.9627324402       -0.8636146346
C       -7.3228012634       0.6017794478       -0.4984184526
C       -5.9811909239       0.2974511819       -0.8357248158
H       -5.4952947119       -0.6524377488       -0.6713494444
C       -5.345382401       1.4375682166       -1.3641340358
H       -4.3203398675       1.4918508952       -1.6875203292
C       -6.3102565447       2.4814301385       -1.4193669769
C       -6.2661739005       3.8106886768       -1.9042265154
C       -7.3848811243       4.5925636982       -1.8127708389
C       -8.5797549527       4.0994606349       -1.2250868027
C       -8.6680884491       2.8166254965       -0.7526452425
N       -5.2932995894       3.9760480978       1.484488241
N       -3.0552556111       4.7008264905       0.9130530746
Si       -0.0230727392       0.3409778981       -0.2816742441
Si       -1.5192571087       4.8112324382       1.7599744787
Zr       -5.901126355       1.9780276711       1.1073985301
C       -8.3129071305       -0.3280359335       0.138240083
C       -7.7222004718       -0.9605696001       1.4072781234
H       -9.2137804425       0.2313951774       0.3974527108
H       -8.627941744       -1.1065935779       -0.562662186
H       -6.9573166873       -1.6866690128       1.1267713672
H       -8.4915796199       -1.5205510649       1.9468767167
C       -5.6385347644       5.2568790267       2.0759123373
H       -5.1392859381       6.0540566296       1.517383816
C       -3.3726458026       5.4376625821       -0.334462911
H       -4.4605903731       5.4236499877       -0.420304516
C       -5.1598541142       5.3628978294       3.5272646383
H       -4.0895342454       5.1773592285       3.5926055135
H       -5.3573999911       6.3608482153       3.9252200493
H       -5.6696712026       4.6370032021       4.1609776935
C       -7.1413080849       5.4807775436       1.9649001977
H       -7.4574602606       5.4527613767       0.9231351589
H       -7.6899941794       4.7045250722       2.5026983207
H       -7.4205305262       6.4461845177       2.390325935
C       -2.9396696029       6.8984898282       -0.299722861
H       -3.3021176596       7.4064390677       -1.1951066484
H       -3.3417391931       7.411423028       0.5736233211
H       -1.8536927392       6.9991813857       -0.2874767484
C       -2.8030226115       4.7203659635       -1.5616012401
H       -1.7152030006       4.7755011458       -1.5770462001
H       -3.0788864349       3.6672485609       -1.5533066646
H       -3.1766580298       5.1759772957       -2.4824095442
H       -5.3595450304       4.1887057202       -2.3535212546
H       -7.3648433879       5.6073423479       -2.18799247
H       -9.4400625995       4.7529919526       -1.1598875756
H       -9.5945810888       2.4480956755       -0.3315183591
H       -4.7905952753       -1.6947561386       2.0430523588
H       -2.6549080176       -1.1875533436       3.1435325548
H       -2.3811602414       0.8335576314       4.525136438
H       -4.2227002296       2.4412471293       4.8007597946
95
C36H52N2Si4Zr --> racEBI_Zr_TMS   P2c-TMS @ b3lyp/gd3bj/def2tzvp
C       -1.4154163382       -0.037469105       0.0064979404
C       -2.4083042717       0.6299136082       0.2527391567
C       -3.5434188658       1.3338429364       0.5944392356
C       -3.6414642997       2.6933651008       0.7966566417
C       -0.2483793577       -2.7612867719       -0.5482806127
H       -0.8573844387       -3.2059358136       0.2417741771
H       0.6693555604       -3.3478930207       -0.6383068362
H       -0.8004233928       -2.8513639586       -1.4861239642
C       1.0779035275       -0.8521843849       1.457104304
H       1.2995828496       0.1871839185       1.7069528601
H       2.0239917021       -1.3968240524       1.40215152
H       0.4917699507       -1.2730263002       2.276774575
C       1.1703912669       -0.2251849388       -1.5450943734
H       0.629618217       -0.2449354788       -2.4932532608
H       2.1025108699       -0.7814942554       -1.6731420802
H       1.4260194018       0.814252486       -1.33059326
C       -1.4008696987       2.5476608382       3.0873074371
H       -2.3282809011       2.6856045111       3.6369124513
H       -0.5698616193       2.6891085314       3.7833166327
H       -1.3755685921       1.5237577544       2.720673759
C       0.4112630259       3.3282654627       0.8300891253
H       0.3618646319       2.3199729933       0.4192830317
H       1.2135132985       3.3538720103       1.5726219059
H       0.6873715672       4.0118884591       0.0279184425
C       -1.0915552146       5.4885420439       2.3714564716
H       -0.9160017123       6.2344645747       1.5968592688
H       -0.25855376       5.5429815472       3.0777548727
H       -1.9983530198       5.7733609875       2.9062181309
C       -1.4438461013       2.952061392       -2.154585442
H       -0.4083178468       2.8293987996       -1.8403951526
H       -1.4443788343       3.2893484601       -3.1951262464
H       -1.9107975959       1.9678702354       -2.1091851785
C       -1.4693832033       5.8276584703       -1.1056387213
H       -2.0296240558       6.5982408707       -0.5741391455
H       -1.3726492397       6.1475065778       -2.1467940007
H       -0.4654321772       5.7859631069       -0.6859710275
C       -4.6861536903       4.5371041139       3.8049682413
H       -5.0421928627       3.6523908683       4.3350316504
H       -5.0249965454       5.416358669       4.3591960834
H       -3.5973505619       4.5265626672       3.8372119123
C       -7.2178958418       4.5823414739       2.1184251898
H       -7.6472603529       4.6791203264       1.1214792381
H       -7.5718683414       5.4221724681       2.7214509707
H       -7.6191154645       3.6686688315       2.5608017627
C       -5.2967799727       -0.7899398564       2.5944802
C       -6.6214404436       -0.8668297449       2.067352181
C       -7.3326276799       0.2480840382       2.5754827741
H       -8.3679388154       0.4743093799       2.373818732
C       -6.4678083426       1.0513191837       3.3503289301
H       -6.7399278203       1.950262849       3.8767991841
C       -5.2081174583       0.3892248986       3.4152531145
C       -4.0198577601       0.6492440859       4.1270138677
C       -2.9692216859       -0.2210819553       4.0048170707
C       -3.0367421432       -1.3482665648       3.1521085031
C       -4.1747724217       -1.6377575895       2.4496469767
C       -7.8392514992       1.0970653374       -0.6662249096
C       -7.3039124502       -0.2205406076       -0.6012510803
C       -6.0405363033       -0.1839853273       -1.232765085
H       -5.3673021298       -1.02175692       -1.3420287542
C       -5.7614878527       1.1318395525       -1.6700303088
H       -4.8741368989       1.4336012971       -2.1972675502
C       -6.8912105437       1.9398374143       -1.3554338246
C       -7.2476952483       3.2839495585       -1.6412040593
C       -8.4610719656       3.7572402172       -1.2287399424
C       -9.3699026007       2.9405278627       -0.5029622136
C       -9.074642265       1.6361536655       -0.2230287056
N       -4.8977596002       3.1504802583       1.1746242953
N       -2.5806245041       3.6264678239       0.5701936613
Si       0.1308579807       -0.9611456851       -0.1644271738
Si       -1.2125435148       3.745521032       1.6780563002
Zr       -5.6963108009       1.1723202949       0.8906321413
C       -4.7966177233       6.1949466926       1.2578563171
H       -3.7191914287       6.2252963012       1.1078633744
H       -5.2813344322       6.3609150323       0.2948487742
H       -5.0716108078       7.0267093       1.9122819812
C       -4.0315905748       4.4499116228       -1.9093379879
H       -3.8772544839       4.9620479666       -2.8624385803
H       -4.5080138839       3.4975975026       -2.1209881145
H       -4.7101223383       5.0443664198       -1.3031700817
Si       -5.3436215781       4.5804797957       2.0420571383
Si       -2.3755750616       4.1825047257       -1.091391495
C       -7.9770479996       -1.4019201635       0.0303362998
C       -7.1399511643       -1.9637130753       1.1854417321
H       -8.9545268103       -1.0929280439       0.4035683419
H       -8.1672762762       -2.1826601621       -0.7105675038
H       -6.2896821472       -2.5132173876       0.7768194175
H       -7.7220145783       -2.6888118788       1.762809895
H       -3.9504468532       1.5145271949       4.7714059056
H       -2.056563839       -0.0355907102       4.5539258009
H       -2.168885494       -1.9864840678       3.0553495188
H       -4.2210085955       -2.5074807095       1.8081085748
H       -9.7882384354       1.0109075665       0.2976103648
H       -10.3148557938       3.3599763601       -0.1835271285
H       -8.7419796728       4.7771390544       -1.4573603337
H       -6.5759978595       3.9184088907       -2.1965066132
92
C36H50N2Si3Zr --> racMe2SiBI_Zr_iPr   P2d-iPr @ b3lyp/gd3bj/def2tzvp
C       -1.375418404       1.073904897       0.0470044753
C       -0.6237886689       0.1954272859       0.4458153201
C       0.2706808208       -0.7242514371       0.9405100072
C       0.0916120423       -2.0822601679       1.0985940077
C       -1.7251591042       4.0119454202       -0.5162417171
H       -1.248714763       4.2735610639       0.430976049
H       -2.4334134664       4.8050520602       -0.7688816261
H       -0.9505185006       3.9927715386       -1.2856568145
C       -3.9050748973       2.4173985293       0.9469336304
H       -4.4094057038       1.4541884553       1.0443472542
H       -4.6600651731       3.174014103       0.7182279367
H       -3.4630755627       2.6612171882       1.9151836109
C       -3.3902503424       1.9258448303       -2.0362914093
H       -2.6445219275       1.8700427378       -2.8319397648
H       -4.1293002904       2.6807689513       -2.3167806251
H       -3.8975978272       0.960232933       -1.9860771084
C       -2.3002885387       -1.1800833202       2.9826104317
H       -1.5288574549       -1.526195385       3.670855165
H       -3.2264932349       -1.0618606278       3.5516145214
H       -2.0028076074       -0.207179155       2.5992114029
C       -3.8964065314       -1.7301210763       0.4234553058
H       -3.498650855       -0.8658910754       -0.1076871978
H       -4.784066349       -1.4146657469       0.97845904
H       -4.2180092512       -2.4704749854       -0.3114319038
C       -3.3424893748       -3.9467928898       2.4271498548
H       -3.7319302125       -4.6728316731       1.7145341684
H       -4.1718376343       -3.643161802       3.0722029542
H       -2.6056720618       -4.4534743299       3.0533656184
C       -0.9755543106       -3.6156611575       -0.416674354
H       0.0663403562       -3.9373236555       -0.4638613265
C       -1.2526778244       -2.7759215385       -1.6665831736
H       -2.3035142126       -2.4939289334       -1.7247628956
H       -1.0025072497       -3.337033943       -2.5707253658
H       -0.6658014629       -1.8595944145       -1.649647168
C       -1.8386904134       -4.8709489222       -0.3928337236
H       -1.646454604       -5.4682503967       0.498107455
H       -1.6193366505       -5.4804856257       -1.2711349472
H       -2.902197469       -4.6306432065       -0.4227162218
C       1.1975988394       -4.0943588562       2.0290510756
H       0.5436603686       -4.7319054353       1.4258863372
C       0.6149631996       -4.0718295725       3.4455384482
H       1.2499303771       -3.4971496143       4.1199100764
H       0.5285504687       -5.0866571986       3.8403903676
H       -0.3756116914       -3.6223809925       3.4470189018
C       2.5918755876       -4.7085051997       2.0090627498
H       2.9777779375       -4.7519997726       0.991381529
H       2.5740746241       -5.7192816857       2.4198836566
H       3.2855929791       -4.1142987956       2.6076002899
C       2.9325593709       0.8015178475       2.7042024244
C       4.1958603201       0.2700168081       2.2624822503
C       4.2901002651       -1.0292479941       2.8489944274
H       5.1149186696       -1.7113550818       2.7045230926
C       3.1395326353       -1.3189141583       3.5958125982
H       2.9525454597       -2.2228880096       4.1481429282
C       2.2841027769       -0.1828622143       3.5382827332
C       1.0057877831       0.0766203315       4.0785041731
C       0.38574512       1.2621636023       3.7835626509
C       0.9966541489       2.2140279823       2.9366306397
C       2.2392237218       1.99844103       2.3955967375
C       4.0434663685       -1.4418217004       -0.8433624265
C       4.1223281881       -0.0437455676       -0.5196157306
C       2.8755745514       0.5134110403       -0.9324009315
H       2.581701324       1.5438700436       -0.80260106
C       2.0391991019       -0.4778421667       -1.470648655
H       1.042177801       -0.3223213819       -1.844932145
C       2.7560865882       -1.7038408156       -1.4517072373
C       2.4349186618       -3.0069117602       -1.9018441053
C       3.3427356033       -4.0150064638       -1.7256625407
C       4.5881876587       -3.7751080968       -1.0893771358
C       4.9403142469       -2.5252058919       -0.6501570652
C       6.9251191612       0.0755512323       0.8727658794
H       7.4198202869       0.1171869468       -0.0998147795
H       6.938625477       -0.9601044539       1.2130242672
H       7.5189109985       0.6601311994       1.5790447981
C       5.2638586047       2.624426979       0.493604336
H       5.6274767152       3.1362207935       1.3870115095
H       4.2922528571       3.0463529487       0.2363274783
H       5.9471397232       2.8507437104       -0.3280504432
N       1.2464547862       -2.7676115338       1.4393672986
N       -1.0929729214       -2.8004976876       0.8169083513
Si       -2.5861000666       2.3458847077       -0.3908456381
Si       -2.6131062347       -2.4118299647       1.6117435994
Si       5.1925241025       0.7757779953       0.7688683624
Zr       2.4297866445       -1.0454356491       1.0697493096
H       2.6936886173       2.7439799254       1.7590635138
H       0.4642097835       3.1256970937       2.7013769092
H       -0.6007477482       1.4643720518       4.1774915825
H       0.5233789209       -0.6614706025       4.7048965242
H       1.486442897       -3.1899707905       -2.3870323269
H       3.1125250665       -5.0148423572       -2.0697123508
H       5.2776891646       -4.599240629       -0.9594211871
H       5.9072972036       -2.3582564738       -0.1971624348
98
C36H54N2Si5Zr --> racMe2SiBI_Zr_TMS   P2d-TMS @ b3lyp/gd3bj/def2tzvp
C       -1.2228785423       0.9245676658       0.0407579001
C       -0.5326072998       -0.0506246133       0.2940692842
C       0.2908584307       -1.0994269417       0.6378305709
C       -0.0462292993       -2.4242707612       0.7896462491
C       -1.3078628649       3.8757846408       -0.5531918718
H       -0.6035744254       4.080863518       0.2559659646
H       -1.9463180549       4.7542230586       -0.6760140168
H       -0.732163857       3.7453739737       -1.4718719393
C       -3.2946450697       2.6028494574       1.4127122301
H       -3.8846222044       1.7169215515       1.6557415003
H       -3.9775687449       3.4519789726       1.3274946622
H       -2.6203209958       2.7933049379       2.2503033685
C       -3.519716546       2.0093640569       -1.5899418409
H       -2.9798393863       1.8207429599       -2.5198978592
H       -4.1864022402       2.8605696527       -1.7499872202
H       -4.137159248       1.1336606379       -1.3802214296
C       -2.128905842       -1.6633253317       3.0634772387
H       -1.3130639342       -2.1483130079       3.5948308679
H       -2.9668254724       -1.5532946463       3.7568197041
H       -1.7950380825       -0.6722692932       2.7643533413
C       -4.0212030038       -1.6088819066       0.7270657099
H       -3.586205265       -0.6707282964       0.3825975985
H       -4.8144504312       -1.3748469935       1.4422684233
H       -4.4853393767       -2.1039071603       -0.1255478418
C       -3.4584493148       -4.2494360913       2.1643651688
H       -3.8764929382       -4.834351208       1.3456625379
H       -4.2678174824       -4.0420351603       2.8696017536
H       -2.7230946506       -4.8721647129       2.6763174745
C       -1.897051735       -1.8817510757       -2.2376607817
H       -2.7800462142       -1.325008969       -1.9255307229
H       -2.0308897157       -2.1787159682       -3.2817700152
H       -1.053178154       -1.1938706924       -2.1799152525
C       -3.1074843941       -4.5311760016       -1.3171979072
H       -2.9589879697       -5.456629408       -0.7589395246
H       -3.2215113916       -4.7979861187       -2.3717392234
H       -4.0446090089       -4.0812633488       -0.9929179681
C       0.3142838402       -4.6082996569       3.7175151974
H       0.8549749527       -3.8352117814       4.2658250308
H       0.4247778666       -5.5472687051       4.2663264837
H       -0.7431774624       -4.3441382069       3.7282022739
C       2.757370791       -5.3563596478       2.0400302843
H       3.1657220134       -5.4885093466       1.0371853362
H       2.8359044844       -6.3124234471       2.5632133186
H       3.3954602255       -4.6423380172       2.5641529467
C       2.7153245786       0.2951801516       2.5709165414
C       3.9913276156       -0.1355651267       2.0658086283
C       4.2037452735       -1.4365739738       2.617928819
H       5.0705254855       -2.0528735134       2.4338611875
C       3.0985700496       -1.830564511       3.3924023263
H       3.0012245575       -2.7516430482       3.9421862309
C       2.1757709267       -0.7467410667       3.4079573504
C       0.9497716017       -0.5502057601       4.0740769118
C       0.2782399726       0.6298793856       3.8932638564
C       0.7787010797       1.6355554012       3.0354245349
C       1.9699050958       1.4824301486       2.3775820846
C       4.3814897383       -2.0742057042       -0.7419181719
C       4.1319165228       -0.660399746       -0.6676379525
C       2.8736204924       -0.4597901112       -1.3037059437
H       2.3626904852       0.4878061112       -1.3904174317
C       2.3383408882       -1.687956066       -1.7405182976
H       1.4001639185       -1.8199314942       -2.2507690617
C       3.2833040123       -2.7046655748       -1.434530802
C       3.3404926895       -4.0917742981       -1.7216178606
C       4.416541585       -4.8182025513       -1.2925579032
C       5.4736706006       -4.2122921877       -0.564924402
C       5.467819283       -2.8710185971       -0.2954236004
C       6.7588152438       0.2882381819       0.7648915662
H       7.2628684579       0.3153421376       -0.2033692347
H       7.0237469187       -0.6461974701       1.2597292168
H       7.155475858       1.102805       1.3754509341
C       4.5144151233       2.2728844494       0.1266275917
H       4.7185799593       2.9448655666       0.9624025098
H       3.4740590737       2.4063274812       -0.17048761
H       5.1395229835       2.5835234873       -0.7137210636
N       0.9997352997       -3.2661404229       1.1465925348
N       -1.3360814358       -2.9738561754       0.5128837934
Si       -2.3265105522       2.3418102972       -0.1781031113
Si       -2.6982874339       -2.6336534438       1.5798029433
Si       4.9094172341       0.4995741437       0.5688825506
Zr       2.3847403857       -1.6489143514       0.8814560746
C       -0.0309076495       -6.1302222936       1.111986995
H       -1.066769964       -5.8261386605       0.9690037484
H       0.3886780242       -6.3843712971       0.1385676386
H       -0.0244361846       -7.035054156       1.7258702562
C       -0.137426792       -4.333389507       -1.8550201234
H       0.0691913487       -4.0369490334       -2.8854542817
H       0.745112289       -4.1410477514       -1.252837725
H       -0.3168896584       -5.4089082328       -1.844308357
Si       0.9691654119       -4.791733115       1.9630364866
Si       -1.6152992217       -3.4005732297       -1.1768894894
H       0.5545819133       -1.3192836603       4.7231467952
H       -0.6627768291       0.7934233276       4.4002111966
H       0.2025513349       2.53989044       2.8940133046
H       2.343405524       2.2664281471       1.7365145441
H       6.3018759884       -2.4154552218       0.2182494074
H       6.3063933784       -4.8220695985       -0.2398180564
H       4.4718384909       -5.8759717966       -1.5149763576
H       2.551720041       -4.5622915778       -2.2885281466
95
C36H52N2Si4Zr --> EBIZr_NCNTMS2TMSCCCTMS  @ b3lyp/gd3bj/def2tzvp
C       4.4198054808       1.9557439439       5.2804939486
C       3.1797057488       1.7836153529       5.4577977065
C       1.8368139647       1.5966627519       5.4502778337
C       1.3680911513       1.0675188058       4.165800613
C       7.4853151742       2.1502005294       5.3464533227
H       7.7404338421       1.6126900508       4.4332038083
H       8.3425356919       2.0775409073       6.0202416349
H       7.3431784391       3.201848441       5.0920970945
C       5.7958381156       2.261782437       7.8835861368
H       5.7132275166       3.3466780044       7.795116043
H       6.6642927628       2.036629051       8.5073475485
H       4.9041877417       1.8985604853       8.3986466221
C       6.0561005548       -0.3940295439       6.3645280017
H       5.1629385616       -0.7761197055       6.8630393164
H       6.9270053226       -0.6828569861       6.9585470327
H       6.1306140095       -0.895128109       5.3981195533
C       1.647830492       3.6946923629       7.6164489042
H       1.2085317697       3.9756921705       8.576562715
H       1.4657083949       4.5110032718       6.9149727951
H       2.7264443919       3.6024046506       7.7556068507
C       1.1518864363       0.8015030338       8.3515705524
H       2.2176576371       0.668819591       8.5532926172
H       0.7420835551       -0.1734685857       8.088525768
H       0.67431681       1.1252517121       9.2800549639
C       -0.9293140999       2.3430316808       6.6955390577
H       -1.0976625762       3.1984784337       6.0403476433
H       -1.3955464532       1.4726425393       6.2384875199
H       -1.4314209115       2.5456641844       7.6449951244
C       1.8584350998       -1.6600342858       5.4564962077
H       2.6241630368       -1.4498316401       4.7080053075
H       1.9112576442       -2.7224572195       5.7081411514
H       2.1012566971       -1.0864426544       6.348530892
C       -1.1472163308       -1.5309038508       6.1042580658
H       -1.0340982068       -0.8262717867       6.928037246
H       -1.0685091392       -2.5408115185       6.5156152393
H       -2.155185397       -1.4148464761       5.7041944963
C       -0.1694077348       -2.510729556       3.3942919292
H       -1.1507114178       -2.3914898807       2.9341988491
H       -0.1104723919       -3.5301820229       3.7845110758
H       0.5838850953       -2.4026811782       2.6125086029
C       -2.7258543101       0.2400606561       3.4000239388
H       -2.7881261095       -0.847236797       3.3480532019
H       -3.4660112325       0.640499331       2.7020794098
H       -3.0179450202       0.5494762696       4.4049569364
C       -0.6140677826       0.3905101813       1.1906800131
H       0.3687685083       0.7778084942       0.9253149839
H       -1.3543145363       0.7739174898       0.4829784662
H       -0.5796471306       -0.6950249232       1.0899018603
C       -1.128733952       2.7853663598       2.9963467321
H       -1.6243357555       3.1303024708       3.903669956
H       -1.6986590543       3.157453582       2.1415428972
H       -0.1389376919       3.2345208895       2.9585386035
C       2.3126469527       4.2630538375       2.2018323473
H       1.463172871       3.9432874474       1.6189435534
C       2.3300648934       4.4288308558       3.6016071616
H       1.4981904777       4.2949691268       4.270384097
C       3.6376907083       4.8618795331       3.9650019796
C       4.2158249714       5.2156345324       5.2065399898
H       3.6237746993       5.1700535529       6.1089867512
C       5.5219586308       5.6242087465       5.2420912425
H       5.9706238612       5.9090298542       6.1849326987
C       6.3058494679       5.6768036098       4.0629961207
H       7.3331851086       6.0112966061       4.1280979192
C       5.7860157004       5.3173879435       2.84609263
H       6.394316744       5.3792486282       1.9545480476
C       4.43351258       4.9070433593       2.7658708594
C       3.6043892354       4.4911697174       1.6709486714
C       4.0069716201       4.3484221517       0.2309909735
H       4.21147411       5.3270610964       -0.2153727704
H       3.1603243893       3.9310932682       -0.3171304861
C       5.2336871112       3.4311190015       0.0599327167
H       5.3191508127       3.1266445945       -0.9870986962
H       6.1438466628       3.9854324842       0.2886889609
C       5.1811226433       2.221829599       0.9502227632
C       6.0454594826       1.9398914586       2.032371754
H       6.8184453226       2.6033110414       2.3879679445
C       5.6891485294       0.7112416555       2.6236040516
H       6.1846417288       0.2325138851       3.4484650186
C       4.6408899083       0.1443157152       1.8422099438
C       3.9484910453       -1.0804107582       1.9229744166
H       4.1895401641       -1.7920294145       2.7020030522
C       2.9665713368       -1.3440435094       1.0067310288
H       2.4264939553       -2.2805684496       1.0514550541
C       2.6442492453       -0.417056607       -0.0155583453
H       1.8647085576       -0.6689119678       -0.7219630833
C       3.2938288683       0.7837837359       -0.1210080211
H       3.0409594058       1.4813380447       -0.9090317274
C       4.3117976132       1.0900883444       0.8097938059
N       2.0763571738       1.2364374924       3.0964947466
N       0.1284583059       0.3627884188       4.1384020259
Si       5.9524791393       1.472996388       6.1862302395
Si       0.9019364589       2.0829676059       6.9945314149
Si       0.1541760391       -1.2778974855       4.7759784649
Si       -1.0340848353       0.9139037917       2.9367981475
Zr       3.7571708915       2.3889086729       3.0390857459
98
C36H54N2Si5Zr --> Me2SiBIZr_NCNTMS2TMSCCCTMS  @ b3lyp/gd3bj/def2tzvp
C       -0.1899293895       -0.7104412599       -0.0083287035
C       -1.3501917915       -0.6482807841       -0.5075114922
C       -2.586256561       -0.7837713048       -1.0509155027
C       -3.0626482421       -2.1638021998       -0.9482847778
C       2.5161892383       -0.1880760112       1.3319177586
H       2.7257233324       -1.2200137208       1.6129734907
H       3.0456571432       0.4617058941       2.03309159
H       2.9345377147       -0.0274815809       0.3371760435
C       0.4804751851       2.035816143       0.8956210467
H       0.9022460036       2.248017142       -0.0887810945
H       0.9825484508       2.6762796637       1.6247689182
H       -0.576140759       2.310390741       0.8734413716
C       -0.0993469856       -0.1185710855       2.9968659985
H       -1.1650588322       0.1170036744       2.9630540984
H       0.3606404528       0.4980718394       3.7732958589
H       -0.0031137326       -1.1616486326       3.2991449687
C       -2.0138892424       1.6651682824       -2.724541928
H       -2.3876832429       2.6238498704       -3.0918505983
H       -1.6541950985       1.0962699861       -3.5839201735
H       -1.1634031979       1.8648298607       -2.0703022568
C       -4.0339108791       1.8830657795       -0.4800789991
H       -3.2358952488       2.1577194062       0.2139870305
H       -4.8366477254       1.431337879       0.1021547896
H       -4.4207085453       2.8039190848       -0.9243795028
C       -4.7345405393       0.3136572246       -3.0285095177
H       -4.3331701888       -0.209953332       -3.8970769486
H       -5.4997727792       -0.3166053632       -2.5799918025
H       -5.2076215295       1.2331678219       -3.3824186657
C       -4.2475558224       -1.2700225749       1.7231604046
H       -3.3843830997       -1.9148717341       1.8949938866
H       -4.790657088       -1.1690676421       2.6664763058
H       -3.8784959194       -0.2874078397       1.436547463
C       -6.8201304751       -0.8806550306       0.0746162001
H       -6.4916130549       0.0494934174       -0.3887648617
H       -7.3417326361       -0.6259829898       1.0011177594
H       -7.5443151327       -1.3469712308       -0.5945193962
C       -6.0774086881       -3.609808067       1.1947870446
H       -6.7907315145       -4.1173828819       0.5448858217
H       -6.5926185254       -3.3785007856       2.1308315907
H       -5.2680667404       -4.3065146171       1.4163928934
C       -6.8146675573       -3.4316971378       -2.471737448
H       -7.4184822316       -3.6420680448       -1.5887846798
H       -7.1229730703       -4.1347398752       -3.2501400566
H       -7.059189933       -2.4263161254       -2.818786076
C       -4.6051101476       -5.3833059202       -1.6449242231
H       -3.5410911442       -5.4818251749       -1.4331149841
H       -4.8827896965       -6.091001229       -2.4308411695
H       -5.1493496238       -5.6532360843       -0.7392272896
C       -4.0975020065       -3.3058376699       -3.8067892438
H       -4.4374818301       -2.3775033905       -4.2653986262
H       -4.3044293454       -4.1199854188       -4.5055943208
H       -3.0199260124       -3.2452643933       -3.6752313807
C       -0.3228020757       -3.6074339393       -3.3001281139
H       -1.1154508356       -4.3119346227       -3.4965735791
C       -0.4585647094       -2.2087586587       -3.3745349052
H       -1.3377519391       -1.6680807937       -3.6801429701
C       0.7992506643       -1.635290658       -3.0330392465
C       1.2541025229       -0.2980036073       -2.9801041549
H       0.5840369804       0.5117776607       -3.2298720239
C       2.5510781132       -0.0504434684       -2.6173727637
H       2.9145265939       0.96855255       -2.5836974526
C       3.431107859       -1.1068372728       -2.2786293472
H       4.4507045221       -0.874711662       -1.9995068891
C       3.0160031279       -2.4134986445       -2.3039515825
H       3.7076355055       -3.2091322815       -2.0650551122
C       1.6896910555       -2.7138913842       -2.6965408288
C       0.9784513452       -3.9626944858       -2.8369141566
C       0.9484350366       -5.0316648143       -0.2308705326
C       1.6567779913       -3.9807577975       0.430597114
H       2.6277963741       -3.6102589446       0.1409697495
C       0.8744603089       -3.4279078114       1.4531258965
H       1.1717609374       -2.6469529062       2.1288711922
C       -0.334869596       -4.1794722277       1.5312660121
C       -1.4520551598       -4.0804731788       2.3834143667
H       -1.4855574881       -3.3212342813       3.1539775645
C       -2.4889094737       -4.9592449838       2.2124483546
H       -3.3560277999       -4.9002312352       2.857108276
C       -2.4404983223       -5.9595189005       1.2131612865
H       -3.2739469181       -6.6424247798       1.1157114917
C       -1.3672462722       -6.0798922307       0.3700878685
H       -1.3497580449       -6.8526780653       -0.3844940102
C       -0.2870767607       -5.1824799486       0.50249655
N       -2.2119549054       -3.1288490474       -0.7963252007
N       -4.4637940369       -2.411265895       -1.0094251995
Si       0.6868380809       0.2188117736       1.3246324955
Si       -3.3700604888       0.7319391551       -1.8143421931
Si       -5.3848250466       -2.0319645137       0.4435605704
Si       -4.9692219042       -3.6269286552       -2.1794503229
Zr       -0.1973709415       -2.909289856       -0.9012720637
Si       1.3871563734       -5.5688717428       -1.967246672
C       0.281794025       -6.9293846959       -2.6178372216
H       0.3729609716       -7.8335812899       -2.012912846
H       -0.7679731777       -6.6342330768       -2.6268579073
H       0.5672245309       -7.1801217785       -3.6418668
C       3.1873027629       -6.060617727       -2.1034283169
H       3.3332250586       -7.0536691576       -1.6720980571
H       3.5076177307       -6.0921539513       -3.1469842725
H       3.8438450399       -5.3739395459       -1.56833189
66
C29H34Si2Zr --> EBIZr_TMS2C3_opt_freq_svp  @ B3LYP/GD3BJ/def2svpp
C       0.0838876412       -0.1491285307       -0.0042682042
C       2.4874622717       -0.1483845124       0.7675694756
C       1.2857223416       -0.5150378545       0.381864094
C       -2.5992144683       0.6453678857       -1.234464189
C       5.170100668       0.6485792866       1.9973026879
C       -2.2033528309       -2.1028282244       0.0656048528
C       4.7758274508       -2.100775336       0.6992162353
C       -0.8543453759       -1.5066716772       -2.6367905718
C       3.4263935392       -1.5033643651       3.4011510827
C       0.3966007928       3.2653660147       -1.4891432062
C       2.1743674057       3.2671678414       2.2487584875
C       0.6620171518       2.0233128278       -2.1132087542
C       1.9085273764       2.0258562514       2.8741327992
C       2.0765469085       1.8088086019       -2.081402102
C       0.4939575033       1.8116759204       2.8423313458
C       2.6713673688       2.9422813759       -1.399833144
C       -0.1004696501       2.9445756037       2.1594572399
C       1.6155652141       3.8373989423       -1.0162161557
C       0.9556115535       3.8390214836       1.7750665458
C       -1.505573013       2.9558268818       1.9274863341
C       4.0765101997       2.9534576264       -1.1681267539
C       -2.2710736073       1.9065488709       2.3959248635
C       4.8416778141       1.9034830113       -1.6355482692
C       -1.6845360817       0.7989339377       3.0711276605
C       4.2547483105       0.7952728581       -2.309424096
C       -0.3235856421       0.7357937431       3.282008105
C       2.8937460304       0.732246753       -2.5200308423
Si       -1.3582507209       -0.7583709178       -0.9663925411
Si       3.9299241279       -0.7560498725       1.7302042277
Zr       1.2854297268       1.7666444389       0.3805691921
C       0.8197476357       5.1196288822       0.9931071261
C       1.7518759671       5.1188050237       -0.235649514
H       6.0936717194       0.2678369868       2.4715039967
H       -3.5225257174       0.2638462547       -1.7085437575
H       5.439557498       1.0982465366       1.0254402487
H       -2.8690081256       1.0954511054       -0.2628872502
H       4.7728708364       1.455051469       2.6382769177
H       -2.202351525       1.4517023767       -1.8758390341
H       4.3016671181       -1.9185009753       3.9356736758
H       -1.729391498       -1.9227772675       -3.1709324215
H       2.9500420105       -0.7588735866       4.0645679118
H       -0.3784992499       -0.7624121545       -3.3008254685
H       2.7006612541       -2.3233146332       3.2487195191
H       -0.1280948892       -2.3260507024       -2.4837535423
H       5.6713928587       -2.5003839444       1.2112803895
H       -3.0987002546       -2.5033233192       -0.4461480452
H       4.0839828117       -2.9414094594       0.5088211884
H       -1.5110228101       -2.9429288364       0.256591679
H       5.0868363955       -1.6938694709       -0.2798089603
H       -2.5145833784       -1.6953983443       1.0443430947
H       2.7975429214       5.226836618       0.09934484
H       -0.2258834223       5.2276617315       0.6580041069
H       1.5418219184       5.9991848349       -0.8717564684
H       1.0301105544       6.0006199088       1.6282633976
H       3.1655951124       3.7074857787       2.131342521
H       -0.5944929709       3.7060756218       -1.3720611128
H       2.6348903008       1.3751775921       3.3503950629
H       -0.0645992561       1.3723282491       -2.5886678384
H       2.4367876908       -0.1305644696       -3.0113455872
H       4.8959552499       -0.0246184748       -2.6446769555
H       5.9238690795       1.9139393073       -1.4758469161
H       4.5436068638       3.7942275145       -0.6481490798
H       0.1330819373       -0.1265925381       3.7743386819
H       -2.3260039125       -0.0204313215       3.4071675093
H       -3.3532361454       1.9171037245       2.2360354328
H       -1.972383725       3.796144236       1.4065202516
66
C29H34Si2Zr --> EBIZr_TMSC3_TSEBIflip  @ B3LYP/GD3BJ/def2svpp
C       -0.6552620171       -0.0098363655       0.0038397305
C       1.7699223872       -0.0339304682       0.7015651083
C       0.5558652664       -0.3893207637       0.3451221981
C       -3.2852853381       0.8970268115       -1.2724483205
C       4.4071613556       0.7985055444       2.0132603529
C       -3.0842804997       -1.7652979844       0.2367208697
C       4.1849558978       -1.797244426       0.3952467084
C       -1.7250677674       -1.4754103666       -2.5153105267
C       2.8280583077       -1.6107407665       3.157551458
C       -0.4391377014       3.2913530602       -1.5033106325
C       1.5793861288       3.2046485777       2.3434311959
C       0.0015759552       2.0885564198       -2.1104785949
C       1.1299000633       1.9811271986       2.900676493
C       1.4277842263       2.0492565533       -2.0203345615
C       -0.29656748       1.9560171589       2.8094532873
C       1.8495029496       3.2455845567       -1.3157938097
C       -0.7095307326       3.183372778       2.1548864583
C       0.679957958       4.0097982342       -0.9891249339
C       0.4655814792       3.9518140394       1.859581088
C       -2.089667065       3.3899174008       1.869661371
C       3.2310307331       3.4301168852       -1.0223001395
C       -3.0073790257       2.4412075435       2.2753370366
C       4.1419148262       2.4922452392       -1.4666857925
C       -2.6015124071       1.2466066833       2.9372508653
C       3.7275497812       1.3289143607       -2.1772588374
C       -1.2705747036       0.9888142652       3.1848145644
C       2.394844624       1.0912417284       -2.4352074651
Si       -2.1523198192       -0.5732724645       -0.9020600963
Si       3.2625113065       -0.6461498117       1.582830572
Zr       0.5649984158       1.8950653393       0.3922408961
C       0.5034225851       5.3256289937       1.2409922229
C       0.6519779105       5.357174735       -0.3144197402
H       5.3927354248       0.4221363718       2.3446895082
H       -4.2740701535       0.5425613677       -1.618152209
H       4.561474481       1.4376807975       1.1259488214
H       -3.4339283768       1.5008139927       -0.359742574
H       4.0055359596       1.433008576       2.8224079339
H       -2.8788011991       1.5605789249       -2.0554522025
H       3.7360845522       -2.0099167022       3.6476744104
H       -2.6361300391       -1.8469003886       -3.0213106528
H       2.2980827794       -0.9794670799       3.8941254895
H       -1.1900595784       -0.818501763       -3.2253490329
H       2.1679690702       -2.4641379068       2.9166998088
H       -1.071740338       -2.3431731564       -2.3099659097
H       5.1035605258       -2.203853263       0.8586755243
H       -4.0057282536       -2.145255893       -0.2433820784
H       3.5447051212       -2.6466572114       0.0952884966
H       -2.4507700872       -2.6313335287       0.5013845567
H       4.4694043922       -1.2506239647       -0.521665362
H       -3.3650435881       -1.2549780431       1.1754233424
H       1.5754144299       5.8977086534       -0.5826923068
H       -0.4161153006       5.8613161534       1.5314569951
H       -0.1745327917       5.9442966142       -0.7490840698
H       1.3340923143       5.8883363547       1.6993750195
H       2.6196500459       3.5284528769       2.2904978899
H       -1.4770325722       3.6202868944       -1.4370644922
H       1.7443269393       1.2173487406       3.3674607322
H       -0.6182649553       1.3491734965       -2.6083400101
H       2.0724789675       0.1831859807       -2.9510178553
H       4.4812781941       0.6039510675       -2.4966494361
H       5.2068165029       2.6367781316       -1.2619097379
H       3.5630364158       4.3160107594       -0.4735541114
H       -0.9548462117       0.057970204       3.6627168564
H       -3.360507783       0.5146136157       3.2267336627
H       -4.0711960068       2.6018087335       2.0769982285
H       -2.4152003419       4.3000500238       1.3579536983
66
C29H34Si2Zr --> EBIZr_TMSC3_IntEBIflip  @ B3LYP/GD3BJ/def2svpp
C       -1.5569147505       -0.3003286689       -0.0025973979
C       0.8808822121       -0.2977957314       0.6488340153
C       -0.3379558777       -0.667531955       0.3239451083
C       -4.1690055484       0.5762691038       -1.3416387444
C       3.4919495713       0.5815401331       1.9880128804
C       -4.0239996988       -1.9767704254       0.3540491287
C       3.3461631695       -1.9797803502       0.3048810197
C       -2.6662265302       -1.90898894       -2.4146880177
C       1.9836262629       -1.896348391       3.0707064579
C       -1.4120287362       2.8611671083       -1.644066045
C       0.7357061633       2.8695393345       2.2757428022
C       -0.8436764735       1.6911083727       -2.2081709837
C       0.1648538968       1.7032389067       2.845222519
C       0.5750216926       1.7902054862       -2.0777610413
C       -1.2535957178       1.8042536718       2.7133338256
C       0.8649580387       3.0404825535       -1.3952827777
C       -1.5407530432       3.051707459       2.0245142476
C       -0.3823365476       3.6955016944       -1.1207675225
C       -0.2922049917       3.7030929802       1.7476541093
C       -2.8940271453       3.3682116392       1.7039824978
C       2.2188969272       3.3554435412       -1.0761982732
C       -3.8981161804       2.5066052313       2.097431886
C       3.2211086469       2.4897230175       -1.4655866552
C       -3.6138540929       1.2955060158       2.7937944197
C       2.9341755803       1.2759518       -2.1560181475
C       -2.3175911935       0.9331355669       3.0842696765
C       1.637041024       0.9149545283       -2.4444799915
Si       -3.0691078762       -0.8892218373       -0.8674306141
Si       2.390752262       -0.8847055486       1.519227148
Zr       -0.3382391657       1.6186806959       0.318811385
C       -0.0717519059       5.0134170153       1.0364571455
C       -0.5997020417       5.01012588       -0.416600661
H       4.5014415182       0.2275861408       2.2680557175
H       -5.1797103385       0.222292346       -1.6172518279
H       3.5939077181       1.2745976281       1.1337659183
H       -4.2678615576       1.2742680068       -0.4910727558
H       3.091704352       1.1502443523       2.8453216572
H       -3.7699704377       1.1394795763       -2.2031231001
H       2.9027757722       -2.2799327313       3.5524244538
H       -3.5867940264       -2.2932531863       -2.893149427
H       1.4367260306       -1.2951779365       3.8200892774
H       -2.1194936759       -1.3122488492       -3.1677310638
H       1.3476661334       -2.7626714568       2.8119530503
H       -2.0313290447       -2.7751704777       -2.1528783345
H       4.2736061085       -2.373759915       0.7616278502
H       -4.9526729702       -2.3718385949       -0.0992463344
H       2.7296829705       -2.8378263948       -0.0192441288
H       -3.4081781669       -2.8339663502       0.6816478586
H       3.6196757817       -1.4025225673       -0.5964793276
H       -4.2953579363       -1.3944675245       1.2528100663
H       -0.1294194067       5.8373529597       -0.9808658341
H       -0.5399382994       5.8448643993       1.5962570356
H       -1.682438307       5.2189209784       -0.4185697147
H       1.0114955709       5.219522785       1.0372802528
H       1.8008101687       3.0970077398       2.2328509098
H       -2.4767087503       3.0907459603       -1.6018310581
H       0.6966790425       0.8924701387       3.3351096376
H       -1.3773502172       0.8788856675       -2.6936169347
H       1.4116699569       -0.0284270611       -2.9481257533
H       3.7590478131       0.6149239869       -2.4359458787
H       4.2624501141       2.7363696089       -1.2381647656
H       2.4603680224       4.2852877117       -0.5554373815
H       -2.0943236214       -0.0081892267       3.5926784263
H       -4.4402152293       0.6377007817       3.0769101506
H       -4.938922475       2.7544501782       1.868870519
H       -3.1333388638       4.296091098       1.1787364394
74
C29H42Si2Ti --> EBTHIZr_TMSC3_opt_freq  @ B3LYP/GD3BJ/def2svpp
C       -1.0712091393       -0.5993809526       0.0263385746
C       0.7897677793       1.1224532326       0.0263385746
C       -0.14072068       0.26153614       -0.3266497764
C       -3.6356028016       -2.2208693752       0.5630800308
C       3.3541614416       2.7439416552       0.5630800308
C       -2.2023780246       -2.3574822905       -2.1382816676
C       1.9209366646       2.8805545705       -2.1382816676
C       -3.7284751894       0.202212307       -1.3727622108
C       3.4470338294       0.320859973       -1.3727622108
C       -2.1735627419       0.3219006546       3.455183539
C       1.8921213819       0.2011716254       3.455183539
C       -2.6231329165       0.8864336017       2.23156418
C       2.3416915565       -0.3633613217       2.23156418
C       -1.9430726824       2.1131439666       2.0253579121
C       1.6616313224       -1.5900716866       2.0253579121
C       -1.0653852727       2.3098715826       3.1343188545
C       0.7839439127       -1.7867993026       3.1343188545
C       -1.2149011218       1.2091417206       4.0327449379
C       0.9334597618       -0.6860694406       4.0327449379
C       -0.0706007114       -3.0197991262       3.273852416
C       -0.2108406486       3.5428714062       3.273852416
C       -0.1577279437       -3.7891640386       1.9449529923
C       -0.1237134163       4.3122363186       1.9449529923
C       1.2179219388       -3.9334464666       1.2803738327
C       -1.4993632988       4.4565187466       1.2803738327
C       1.7968479042       -2.5645715578       0.8866420209
C       -2.0782892642       3.0876438378       0.8866420209
Si       -2.6518561516       -1.2079297623       -0.7009553016
Si       2.3704147916       1.7310020423       -0.7009553016
Zr       -0.14072068       0.26153614       1.965397034
C       0.1781040769       -0.4407939133       5.313578773
C       -0.4595454369       0.9638661933       5.313578773
H       4.2769527212       3.139697784       0.099749917
H       -4.5583940812       -2.616625504       0.099749917
H       2.7608338594       3.605951961       0.916820602
H       -3.0422752194       -3.082879681       0.916820602
H       3.6511104843       2.1594404281       1.4512415183
H       -3.9325518443       -1.6363681481       1.4512415183
H       4.3560750416       0.7113925158       -1.8677969432
H       -4.6375164016       -0.1883202358       -1.8677969432
H       3.7667826246       -0.3762148585       -0.5779009704
H       -4.0482239846       0.8992871385       -0.5779009704
H       2.8794488448       -0.2673726954       -2.116963943
H       -3.1608902048       0.7904449754       -2.116963943
H       2.8247924262       3.3024422554       -2.616764366
H       -3.1062337862       -2.7793699754       -2.616764366
H       1.3469286936       2.3339560023       -2.9085934737
H       -1.6283700536       -1.8108837223       -2.9085934737
H       1.2940575674       3.7199513991       -1.7865503362
H       -1.5754989274       -3.1968791191       -1.7865503362
H       0.3281522077       1.7281348213       5.423328024
H       -0.6095935677       -1.2050625413       5.423328024
H       -1.123617328       1.0782111168       6.1907964272
H       0.842175968       -0.5551388368       6.1907964272
H       2.2477910345       1.133840533       3.8943088259
H       -2.5292323945       -0.610768253       3.8943088259
H       3.1023047476       0.0508031541       1.5768342546
H       -3.3837461076       0.4722691259       1.5768342546
H       1.2632438653       -2.1802426283       -0.0025537808
H       -1.5446852253       2.7033149083       -0.0025537808
H       2.8584089589       -2.6620483324       0.597920402
H       -3.1398503189       3.1851206124       0.597920402
H       0.3747709747       -3.6740190158       4.0493966318
H       -0.6562123347       4.1970912958       4.0493966318
H       -1.0840738254       -2.7685212157       3.6351459281
H       0.8026324654       3.2915934957       3.6351459281
H       1.9091450311       -4.4415568726       1.9806865839
H       -2.1905863911       4.9646291526       1.9806865839
H       1.1414469329       -4.5759082207       0.3859307155
H       -1.4228882929       5.0989805007       0.3859307155
H       -0.6062612404       -4.7818649909       2.1239575609
H       0.3248198804       5.3049372709       2.1239575609
H       -0.8262332132       -3.2450549767       1.2552275537
H       0.5447918532       3.7681272567       1.2552275537
74
C29H42Si2Zr --> EBTHIZr_TMSC3_TS_EBTHIflip_opt_freq  @ B3LYP/GD3BJ/def2svpp
C       -1.2242023974       0.5624784323       0.0031917496
C       1.0025971975       1.3817235919       -0.8877791951
C       -0.1890063918       1.2992952578       -0.3349611475
C       -3.2873007278       -1.1164502488       1.5658074042
C       3.5237898087       1.9641706504       -2.5336859958
C       -3.9363890965       1.7179391662       0.5900732728
C       2.4063984034       4.0321579362       -0.5675707939
C       -1.9588903836       1.3245928298       2.9192989224
C       0.8952569925       3.4892728755       -3.181798347
C       -0.243159067       -2.7009822951       0.58933613
C       1.2703540158       -1.5427764516       -3.236566468
C       0.2790823347       -1.6544565825       1.4075114502
C       0.6821063184       -0.2722987761       -3.4801775982
C       1.646360606       -1.478613897       1.0884762042
C       -0.722558253       -0.389500803       -3.3124572455
C       1.9742418555       -2.429912305       0.0675857297
C       -0.9996792813       -1.7428090569       -2.9563833116
C       0.814675218       -3.2044393204       -0.2210401032
C       0.2302208571       -2.468042445       -2.9240884974
C       -2.3996975159       -2.2579924996       -2.7503997813
C       3.3758274067       -2.5928862654       -0.4556845742
C       -3.4000069213       -1.1010689135       -2.590395102
C       4.212299021       -1.3403218728       -0.1520034925
C       -3.1706042697       -0.0026323797       -3.637672732
C       4.0869663594       -0.9375986371       1.324658422
C       -1.7906649184       0.6575097302       -3.4762213621
C       2.6498723959       -0.530027499       1.6974037229
Si       -2.559374864       0.6074282231       1.2703377667
Si       1.9285381474       2.6830557221       -1.8085888106
Zr       0.3269853428       -0.8320695308       -1.0039616726
C       0.3909096834       -3.9458300441       -2.6708918869
C       0.7265213454       -4.348102561       -1.1977800188
H       4.069050235       2.7286727264       -3.1176324136
H       -4.218130503       -1.0360325035       2.1573041737
H       4.1905772683       1.6229795223       -1.7212079715
H       -3.5375889339       -1.6133929618       0.611369997
H       3.3413705565       1.1001035185       -3.1968262211
H       -2.5980863068       -1.7748988043       2.122020131
H       1.444963945       4.3268307739       -3.6513200682
H       -2.7847516939       1.4007615575       3.6513746187
H       0.6192411411       2.7774770042       -3.979405528
H       -1.1634680513       0.7036773419       3.3704545064
H       -0.0442407812       3.8922772684       -2.7611091746
H       -1.5418341082       2.3370440227       2.768086845
H       2.9933473948       4.8354723623       -1.0514602649
H       -4.7807197391       1.794371936       1.300796175
H       1.5038752759       4.4875168213       -0.1205706783
H       -3.5542603691       2.7370381771       0.3981069118
H       3.0119251187       3.611372282       0.25561873
H       -4.3261262101       1.3219269458       -0.3651957018
H       1.683087416       -4.8968767977       -1.1782296194
H       -0.5372997517       -4.4527775795       -2.9822062923
H       -0.0358982026       -5.0550018552       -0.8306703765
H       1.180543088       -4.3252248664       -3.341137598
H       2.3304465007       -1.7825743068       -3.3242865601
H       -1.260287702       -3.0909678923       0.6192542999
H       1.2093210886       0.6280603545       -3.781285054
H       -0.2656416822       -1.0938928728       2.1627124654
H       -1.8027590403       1.3249589859       -2.5947717388
H       2.4512392597       0.4985907006       1.3484740342
H       -1.5636650428       1.2945338454       -4.3491601627
H       2.53243306       -0.517784329       2.7958677156
H       -2.6837969231       -2.871765011       -3.6287995668
H       3.842534909       -3.4692159204       0.0375361612
H       -2.4530147428       -2.934036276       -1.8779749621
H       3.3821753525       -2.8142527296       -1.5366956696
H       -3.2547519662       -0.443361741       -4.6501311417
H       4.4036296522       -1.7941584801       1.9508433731
H       -3.9597581723       0.7652909038       -3.5580909543
H       4.7774505263       -0.10729827       1.5534181902
H       -4.4300778093       -1.4915464622       -2.6621116671
H       5.2697410742       -1.5272112173       -0.4081155373
H       -3.2843171996       -0.6600085363       -1.5853256836
H       3.8681069472       -0.5054000278       -0.7906933603
74
C29H42Si2Zr --> EBTHIZr_TMSC3_Int_EBTHIflip_opt_freq  @ B3LYP/GD3BJ/def2svpp
C       -0.1527455033       -0.4096421814       0.0017446121
C       2.115455024       -1.1470021739       -0.8545832301
C       1.0590351865       -0.4425085869       -0.5107249824
C       -2.6468835665       -0.0479236516       1.7532245084
C       4.1982659491       -2.6692823031       -2.5753861271
C       -1.7908356769       2.1088383678       -0.2445783787
C       4.8798288573       -0.0247215833       -1.1920023853
C       -0.125812139       1.6859017614       2.3017398587
C       2.9638285285       -0.0409527272       -3.6152609489
C       -0.4531729874       -3.3133059322       2.2286838245
C       1.2294366168       -4.3274788378       -1.7010956299
C       0.2753827286       -2.1283940677       2.5269062141
C       0.6401225886       -3.2655656847       -2.450206396
C       1.6544802724       -2.3949022378       2.344003291
C       -0.7320318084       -3.1977593633       -2.118115263
C       1.7801726296       -3.7562428366       1.9254325188
C       -0.9977387798       -4.229321767       -1.1558159875
C       0.4763496641       -4.3361421736       1.8749216402
C       0.2120466226       -4.9468169547       -0.9207785897
C       -2.3900239427       -4.5055652271       -0.6510851082
C       3.1218443536       -4.4044630075       1.702404191
C       -3.3076665107       -3.2982498012       -0.8974352735
C       4.2302625281       -3.3481911761       1.561278378
C       -3.2011550438       -2.8062244985       -2.3472493197
C       4.1353784468       -2.2781194491       2.6573612327
C       -1.7931958946       -2.2779931656       -2.6719245515
C       2.8271887337       -1.4752439529       2.5576339142
Si       -1.1481146068       0.8033090864       0.9684751358
Si       3.496956839       -0.9861571031       -2.0616729709
Zr       0.5567178906       -2.6138160489       0.0212676696
C       0.4288351756       -6.1005183052       0.0246328516
C       0.1156011757       -5.7515894877       1.5000286034
H       5.140921936       -2.52276455       -3.1347434836
H       -3.2683077544       0.685564603       2.2996512745
H       4.4255994643       -3.2981230866       -1.696184425
H       -3.2779480945       -0.5066303787       0.9705422521
H       3.5099074521       -3.231662466       -3.2293793269
H       -2.3657341988       -0.8446120275       2.4638659496
H       3.8092285893       0.1040161917       -4.313811519
H       -0.7282316079       2.4496809145       2.8287153614
H       2.1637323555       -0.5776614912       -4.1576575087
H       0.2728003674       0.9878800851       3.0595147793
H       2.5688356786       0.9552468965       -3.3444673133
H       0.7386902309       2.1953242399       1.8376453892
H       5.7520465609       0.1209408942       -1.8567687378
H       -2.4193664004       2.8607129218       0.2688776599
H       4.5207990416       0.9700198687       -0.8712217048
H       -0.9505522453       2.6371824846       -0.7307110146
H       5.2218920258       -0.5632126356       -0.2891829433
H       -2.3967116816       1.6393102539       -1.0407923862
H       0.6388212611       -6.4665676599       2.1614053274
H       -0.181590521       -6.9700931018       -0.2825568029
H       -0.9601029141       -5.8921153431       1.6943164559
H       1.4800949074       -6.4202186057       -0.0658958922
H       2.2698632797       -4.6464274996       -1.7477179536
H       -1.53420524       -3.4370972387       2.302786551
H       1.1469948842       -2.618611601       -3.1623853343
H       -0.1417704681       -1.1860507997       2.868937726
H       -1.6684017388       -1.2653270637       -2.2496529275
H       2.8968700486       -0.7576323781       1.7197664842
H       -1.6661636031       -2.1801262691       -3.7649380212
H       2.672349994       -0.8772062188       3.4733621356
H       -2.7965960234       -5.3862003439       -1.1878607243
H       3.3473249427       -5.0596734294       2.5678421959
H       -2.390355311       -4.775887778       0.4175393534
H       3.1102753827       -5.0651340766       0.8184337235
H       -3.4485259313       -3.6465002051       -3.0245949176
H       4.1947408598       -2.7709797003       3.6472176866
H       -3.9470381534       -2.01539202       -2.5389611205
H       4.9972917392       -1.5913192827       2.5919188767
H       -4.3509402257       -3.570394138       -0.6604152853
H       5.2167792219       -3.8427081868       1.5919294875
H       -3.0247739139       -2.4773876802       -0.2113148505
H       4.1408885515       -2.8574550478       0.5759522217
74
C29H42Si2Ti --> EBTHITi_TMSC3_opt_freq  @ B3LYP/GD3BJ/def2svpp
C       -0.4465428333       0.287164858       0.0248488578
C       -2.2366082467       -1.491121238       0.0248488578
C       -1.34157554       -0.60197819       -0.3342157831
C       2.1346876614       1.933681459       0.5395553651
C       -4.8178387414       -3.137637839       0.5395553651
C       0.4673293126       2.2940530291       -2.0047653368
C       -3.1504803926       -3.4980094091       -2.0047653368
C       2.1156248311       -0.2801524069       -1.6246390278
C       -4.7987759111       -0.9238039731       -1.6246390278
C       0.6007644475       -0.5939129108       3.170466185
C       -3.2839155275       -0.6100434692       3.170466185
C       1.0336538127       -1.1465813605       1.9399142197
C       -3.7168048927       -0.0573750195       1.9399142197
C       0.3740261065       -2.3821515397       1.7402842141
C       -3.0571771865       1.1781951597       1.7402842141
C       -0.4722797336       -2.6033178366       2.864555946
C       -2.2108713464       1.3993614566       2.864555946
C       -0.315689056       -1.5136809881       3.767247225
C       -2.367462024       0.3097246081       3.767247225
C       -1.3927830811       2.6521017657       3.0197651038
C       -1.2903679989       -3.8560581457       3.0197651038
C       -1.3220336449       3.4431971915       1.7031488139
C       -1.3611174351       -4.6471535715       1.7031488139
C       -2.687660185       3.5336128733       1.0096492093
C       0.004509105       -4.7375692533       1.0096492093
C       -3.1944166483       2.1415376284       0.5990007563
C       0.5112655683       -3.3454940084       0.5990007563
Si       1.0651350143       1.0228416913       -0.7329318994
Si       -3.7482860943       -2.2267980713       -0.7329318994
Ti       -1.34157554       -0.60197819       1.8300778106
C       -1.661590492       0.0976187349       5.0768672096
C       -1.021560588       -1.3015751149       5.0768672096
H       -5.6306431496       -3.6769919388       0.0186097577
H       2.9474920696       2.4730355588       0.0186097577
H       -4.2264064653       -3.8843291837       1.0976180665
H       1.5432553853       2.6803728037       1.0976180665
H       -5.288765869       -2.4656420541       1.2776482572
H       2.605614789       1.2616856741       1.2776482572
H       -5.6622582291       -1.3864867759       -2.1385764312
H       2.9791071491       0.1825303959       -2.1385764312
H       -5.1883338128       -0.1586462867       -0.9293037613
H       2.5051827328       -1.0453100933       -0.9293037613
H       -4.1897779519       -0.3996598778       -2.3836609608
H       1.5066268719       -0.8042965022       -2.3836609608
H       -4.0010850317       -3.9848211846       -2.5178030603
H       1.3179339517       2.7808648046       -2.5178030603
H       -2.517886139       -3.013266909       -2.7703070147
H       -0.165264941       1.809310529       -2.7703070147
H       -2.5452056847       -4.2855878044       -1.5205705256
H       -0.1379453953       3.0816314244       -1.5205705256
H       -1.8006729906       -2.0713826775       5.2046685145
H       -0.8824780894       0.8674262975       5.2046685145
H       -0.326373562       -1.4163207132       5.9294293427
H       -2.356777518       0.2123643332       5.9294293427
H       -3.6325414303       -1.5464863696       3.6050983787
H       0.9493903503       0.3425299896       3.6050983787
H       -4.4618647893       -0.4783879608       1.2746086443
H       1.7787137093       -0.7255684192       1.2746086443
H       -2.6101306505       1.7759719659       -0.2661189589
H       -0.0730204295       -2.9799283459       -0.2661189589
H       -4.2480315301       2.1908994242       0.2707072846
H       1.5648804501       -3.3948558042       0.2707072846
H       -1.8596207624       3.2818279758       3.8029818779
H       -0.8235303176       -4.4857843558       3.8029818779
H       -0.3742175798       2.4240978171       3.3810691012
H       -2.3089335002       -3.6280541971       3.3810691012
H       -3.4165103744       4.0094005969       1.6942250781
H       0.7333592944       -5.2133569769       1.6942250781
H       -2.6165702618       4.1821713161       0.1189036932
H       -0.0665808182       -5.3861276961       0.1189036932
H       -0.9205218748       4.4523278661       1.9012985982
H       -1.7626292052       -5.6562842461       1.9012985982
H       -0.619699267       2.9383036267       1.0204205737
H       -2.063451813       -4.1422600067       1.0204205737
74
C29H42Si2Ti --> EBTHITi_TMSC3_TS_EBTHIflip  @ B3LYP/GD3BJ/def2svpp
C       -1.1399196892       -0.2792507264       -0.0359852851
C       1.1742687909       0.2470284342       0.8137530377
C       0.0507890305       -0.3579983609       0.5091027571
C       -3.5335308529       -0.5842250557       -2.0050709736
C       3.4598480273       1.6506990285       2.3969432226
C       -3.413263099       -2.1131273507       0.6449759143
C       3.7685705683       -1.1833975137       1.2800253714
C       -1.5043553067       -2.8848646313       -1.6541684945
C       1.8859713919       -0.6789286406       3.6732213705
C       -1.0553216157       2.092482371       -2.3457485659
C       0.5380861732       3.4798980244       1.152130199
C       -0.3928599469       0.8399155886       -2.4691116357
C       0.0974378944       2.4835591481       2.0665093579
C       0.9927294693       1.0392748667       -2.2815633483
C       -1.2876152266       2.2785626049       1.8811274931
C       1.1962649103       2.4327734523       -2.0535987606
C       -1.7162468163       3.1670182536       0.8505400875
C       -0.0604517278       3.0922731387       -2.1300822628
C       -0.6005169216       3.9373245288       0.4239542488
C       -3.1573174891       3.2802559457       0.4374639757
C       2.5675876844       3.0264417413       -1.8888102679
C       -3.9720646258       2.0813373385       0.9484908774
C       3.6078394829       1.9343753304       -1.5928887107
C       -3.6759350974       1.7789247076       2.423835228
C       3.4604696319       0.7359381312       -2.5404271145
C       -2.2099061862       1.3632648698       2.6341973803
C       2.1045763777       0.0325675062       -2.3584183515
Si       -2.3642637994       -1.4383350806       -0.7818820824
Si       2.5333690465       0.0357595359       2.041387643
Ti       -0.14905746       1.6745896643       -0.2058121652
C       -0.6368213569       5.0473662863       -0.5895708305
C       -0.2799798474       4.5762809419       -2.0289926496
H       4.3706199882       1.4258419671       2.9825424212
H       -4.3540091384       -1.2774717168       -2.2681596375
H       3.778201924       2.1503413804       1.4656927958
H       -3.9899876519       0.3202409302       -1.5671135946
H       2.8638805255       2.3738102649       2.9794873012
H       -3.0376732167       -0.2887434432       -2.9454091234
H       2.7088355637       -0.8659453845       4.3884929398
H       -2.2371299454       -3.6141040487       -2.0478009081
H       1.1640879279       0.0037591588       4.1578112448
H       -0.8832570309       -2.5378961709       -2.5002460406
H       1.3649422479       -1.6368436996       3.4926561126
H       -0.8374157463       -3.4155265614       -0.9504145706
H       4.6056673583       -1.3916038597       1.972642732
H       -4.1571404109       -2.8478198678       0.2834884218
H       3.2734422608       -2.1416262387       1.0400359088
H       -2.7749004134       -2.6107448486       1.3971841998
H       4.1919809937       -0.7813168932       0.3418503332
H       -3.9571169618       -1.2972779612       1.1546144471
H       0.6315130009       5.0900917326       -2.3762544589
H       -1.6433415905       5.4970997934       -0.5812247209
H       -1.0809677684       4.8656675904       -2.7297594942
H       0.0571637113       5.8429335616       -0.2704146626
H       1.5496775587       3.878373683       1.0792777954
H       -2.1233565487       2.2663584424       -2.4741644162
H       0.6991635049       1.9809375508       2.8156537655
H       -0.8508797012       -0.1140333505       -2.7060554105
H       -2.0627191593       0.3241368561       2.2881720566
H       2.1189074043       -0.5732475292       -1.4343305519
H       -1.9561630189       1.3772831347       3.7094915622
H       1.9190594772       -0.6677870169       -3.1926440709
H       -3.5752026182       4.2147887547       0.8633221428
H       2.8423479248       3.5487877234       -2.8274239452
H       -3.2565861476       3.3749950661       -0.6579848941
H       2.5813102282       3.7964334288       -1.0977625237
H       -3.8988492115       2.6793637273       3.0285915062
H       3.5609300937       1.0877746864       -3.5855731095
H       -4.344488709       0.9790673999       2.7878475319
H       4.2787858198       0.0147551708       -2.3686908631
H       -5.0490504354       2.2760900219       0.8037371871
H       4.6237334674       2.360358479       -1.6655296315
H       -3.7165723352       1.1927212966       0.3481011485
H       3.4734109036       1.5833118503       -0.5565145912
74
C29H42Si2Ti --> EBTHITi_TMSC3_Int_EBTHIflip  @ B3LYP/GD3BJ/def2svpp
C       -0.1707054521       -0.9352192799       -0.0000875816
C       2.1856337492       -0.9330631262       0.8932920194
C       1.0073993066       -1.2999781874       0.4475938472
C       -2.5200731068       -0.3676215215       -1.9724031566
C       4.5332119574       -0.3556318165       2.8646990319
C       -2.6845843484       -2.5693285423       0.1411725438
C       4.7005166346       -2.5663478002       0.7604029719
C       -0.8023016674       -2.911099778       -2.2833088422
C       2.8171399094       -2.898929762       3.1851395902
C       0.1127515029       1.9399774635       -1.4650913123
C       1.9045399567       1.9464254736       2.3439330902
C       0.7738965509       0.7866622846       -1.9754570264
C       1.2379467075       0.7983003998       2.8591410281
C       2.1559165467       0.9121624714       -1.7228462303
C       -0.1431211085       0.9281728744       2.6037708857
C       2.3614108924       2.1627141031       -1.0601854636
C       -0.3425323819       2.1762731027       1.934470703
C       1.1039379515       2.8170130801       -0.9382983741
C       0.917879013       2.8247744437       1.8112662753
C       -1.7175513374       2.6764014858       1.5842852323
C       3.7387847218       2.6591145008       -0.7139507668
C       -2.7421319374       1.5321379064       1.6215400222
C       4.759304799       1.5110977344       -0.7480892258
C       -2.61961352       0.7058796927       2.9086460406
C       4.6308356047       0.6788785689       -2.030791519
C       -1.2564426467       -0.0003571124       3.0025038279
C       3.2649837281       -0.0229991256       -2.1177831981
Si       -1.506651563       -1.6675696298       -1.0385824299
Si       3.5214106995       -1.6601909717       1.9356214811
Ti       1.0079814611       0.8630391337       0.4416534435
C       1.1832151496       4.1666278635       1.1864263828
C       0.8446492889       4.1633155917       -0.3204465906
H       5.4068073815       -0.843588612       3.3356379918
H       -3.3934924623       -0.8583004787       -2.4408318041
H       4.9157533244       0.4234742211       2.1827156619
H       -2.9029490286       0.4137654865       -1.293238397
H       3.9625296762       0.1449898593       3.6652262328
H       -1.9505600367       0.1305708603       -2.7752738569
H       3.6202495073       -3.3880330735       3.7677402225
H       -1.6054012293       -3.4032214474       -2.8633746566
H       2.1316200047       -2.4071785945       3.8996188975
H       -0.1175129748       -2.4219337169       -3.0002588377
H       2.2429821074       -3.6870432442       2.6646952511
H       -0.2273010207       -3.6966013436       -1.7598528397
H       5.5109087055       -3.0723197639       1.3181799802
H       -3.4948698327       -3.0783520914       -0.4139792226
H       4.1590521313       -3.3289794817       0.1721464358
H       -2.1423958595       -3.3289249971       0.7326806218
H       5.1647033898       -1.8606687918       0.0476808629
H       -3.1489546477       -1.8606982153       0.8508600712
H       1.4253207594       4.9462729414       -0.841940882
H       0.6059371178       4.95481235       1.7037955865
H       -0.2169702481       4.4174890922       -0.4706950055
H       2.2459769651       4.4169095935       1.335275336
H       2.9721875207       2.1514854769       2.4073353234
H       -0.954183386       2.1489671282       -1.5280710978
H       1.6921975882       -0.0348937502       3.3859022984
H       0.3155853122       -0.0471515831       -2.4976001724
H       -1.248036088       -0.8880307923       2.3458232074
H       3.254733569       -0.9064201698       -1.4553443276
H       -1.0851906504       -0.367072734       4.030660075
H       3.0905109773       -0.3956869469       -3.143244177
H       -2.0106571175       3.4538904798       2.3185857281
H       4.0335354295       3.4327138942       -1.4516778809
H       -1.7324060795       3.1702680971       0.5986197968
H       3.7566515706       3.1567714586       0.2697892538
H       -2.7535401083       1.3770851432       3.7790927003
H       4.7650143571       1.3451921474       -2.9049525341
H       -3.4296273392       -0.0428490908       2.9589697784
H       5.4380755763       -0.0729606976       -2.0792204694
H       -3.7619680476       1.9433446656       1.5233502941
H       5.7807772149       1.9192864592       -0.6544329947
H       -2.5709504783       0.8698430717       0.7556175473
H       4.5880880273       0.8536139292       0.1214683013
95
C36H52N2Si4Zr --> EBIZr_TMS_int0_opt_freq_svp_empi_2  @ B3LYP/GD3BJ/def2svpp
C      -1.3452714348      -0.1320303992      0.0083777031
C      -0.1924711322      2.1099831837      0.1558393555
C      -1.092421522      1.1517347199      0.1161767282
C      -1.8805959543      -3.1388501206      0.2109939175
C      1.7331541531      4.4650272285      0.0527105314
C      -4.0036395058      -1.2168490788      -0.8854958045
C      -1.1642840114      4.8381638952      0.9920349049
C      -3.3558262468      -1.1993222235      2.1246200487
C      -0.6006048382      4.3402994229      -1.9862882487
C      1.5188883975      -1.9933417932      1.2364025323
C      2.8933642504      0.6763344999      -1.6197691041
C      0.5977919153      -1.2929948426      2.0554268489
C      1.7935013768      1.3942825718      -2.1453464669
C      1.2198384625      -0.0772790328      2.4766244012
C      0.8447420718      0.4423986265      -2.6457417324
C      2.5411625001      -0.036476868      1.8769530706
C      1.3782118022      -0.8788461941      -2.3796171631
C      2.7158763927      -1.229653489      1.10029323
C      2.6452706322      -0.7231638665      -1.7184171374
C      0.6054728438      -2.0251734967      -2.7186978779
C      3.3567217638      1.1181999084      2.0661413666
C      -0.6241576755      -1.8504917299      -3.3212313258
C      2.8900210803      2.1383417949      2.8704313108
C      -1.1458763639      -0.5520840798      -3.579231451
C      1.6039353891      2.0828281258      3.4827678275
C      -0.4365120923      0.5816306295      -3.2409240304
C      0.7668415412      1.008442164      3.2776515957
Si      -2.6150275073      -1.4024458606      0.389178184
Si      -0.0509858046      3.9022677576      -0.2211684284
Zr      0.9360664762      0.1195376238      -0.0779961925
C      3.543160214      -1.8195917307      -1.2084282392
C      3.9174340067      -1.590398435      0.2699457551
H      1.8525612422      5.5456400673      -0.1487261579
H      -2.6823048499      -3.9000764222      0.2376191119
H      2.0252553149      4.2728375892      1.0997660067
H      -1.3514127993      -3.2291322484      -0.7542389405
H      2.4452460892      3.9200533235      -0.5894718665
H      -1.1648846451      -3.3832726119      1.0151451364
H      -0.6065309777      5.436277985      -2.1384075641
H      -4.1508045481      -1.9456573379      2.3122332246
H      0.0594999063      3.9002983857      -2.7548038799
H      -2.5929421641      -1.3141634063      2.9161981908
H      -1.6241648411      3.9661831531      -2.1721245663
H      -3.800025653      -0.1932432263      2.2368617086
H      -1.0985896916      5.9322069584      0.8412088672
H      -4.8089669579      -1.956395992      -0.7165317483
H      -2.2202743334      4.5364632666      0.8668307718
H      -4.4473105877      -0.2058424969      -0.8356288223
H      -0.8724359184      4.6133483407      2.0338300832
H      -3.6071981597      -1.3586800382      -1.9065887198
H      4.6536380265      -0.776328358      0.3356470417
H      3.0235100528      -2.7878953703      -1.3098974573
H      4.4206949961      -2.4889424474      0.6729502047
H      4.4631906501      -1.8921302888      -1.8162256114
H      3.7880661084      1.1199860589      -1.1818747707
H      1.3350181162      -2.9648090082      0.77546557
H      1.7097947238      2.4739672841      -2.2239151726
H      -0.3871452734      -1.6337925585      2.3595073317
H      -0.2337090127      0.9782843443      3.7166219823
H      1.2713740489      2.9225576341      4.0993654312
H      3.5183341566      3.0177903839      3.0371742411
H      4.3406595449      1.1841039436      1.5941448776
H      -0.8491091352      1.5779645157      -3.4161501295
H      -2.1328545706      -0.4568891125      -4.0402046855
H      -1.220947217      -2.7260728475      -3.5932198861
H      0.9917677811      -3.0284726615      -2.519452644
N      6.1555359211      1.6253947345      -0.6284120286
C      6.6537794903      0.5230045255      -0.7320956235
C      7.9565708873      3.9192086521      -1.0712541362
C      5.1085734474      3.8134546313      -2.2816434243
N      7.0868431409      -0.6003462336      -0.8434034833
H      8.0148785432      5.0179259882      -1.1831145386
H      8.597234212      3.631178054      -0.2179010507
H      8.3805833783      3.4627888878      -1.9842808353
H      5.5130745271      3.3720349253      -3.2102480369
H      4.0751494975      3.4463823169      -2.1584719667
H      5.0642659871      4.9103115442      -2.4135080122
C      7.0434106723      -3.5014580849      -1.2744149387
C      7.7254409063      -2.2751136384      1.4916797366
H      7.5822865761      -4.4486606573      -1.0867257076
H      5.999162787      -3.633949899      -0.9414534241
H      7.0316972424      -3.3264505391      -2.3653027418
H      8.2002216273      -3.2140584093      1.832214626
H      8.2143798427      -1.4367499982      2.0204767383
H      6.6652634517      -2.2977329908      1.8016945889
C      5.479028758      4.0924161743      0.7838221722
H      5.4955068989      5.19730933      0.7488164307
H      4.4329832895      3.7770949568      0.9324145211
H      6.0665743581      3.7678218743      1.6617630221
C      9.6859068657      -1.9489959063      -0.8899333986
H      9.7758806395      -1.7951401975      -1.9805274225
H      10.1834799974      -1.1005169753      -0.3861116797
H      10.2380033652      -2.8709970745      -0.6290943573
Si      7.8797847129      -2.0765152713      -0.3754526207
Si      6.176793704      3.3624205175      -0.799912457
95
C36H52N2Si4Zr --> EBIZr_TMS_TS2_opt_freq_svp @ B3LYP/GD3BJ/def2svpp
C      -1.6277434196      -0.716504804      0.0189583047
C      0.6976143211      -0.9268447963      0.9783290234
C      -0.5586693081      -0.5990467421      0.7714163758
C      -4.2528631008      -1.4381537284      -1.3949186553
C      3.6088905346      -1.4572290846      1.6034925322
C      -3.8757608222      1.2796796428      -0.0215616672
C      1.769112226      -0.1439709574      3.6870972479
C      -4.1885113435      -1.2550968874      1.6939077575
C      2.6065002846      1.4775439318      1.2157878104
C      -1.550530067      -3.878824466      -1.6187911766
C      1.9543582408      -1.9583569243      -2.6636035216
C      -1.744068468      -3.7183958216      -0.2235161498
C      2.0471258152      -0.6993283657      -2.0267375558
C      -0.5351971101      -4.0972179708      0.434490156
C      0.8632399176      0.0399381224      -2.3655692997
C      0.4161785552      -4.4815325935      -0.5938724152
C      0.0373045065      -0.8160366022      -3.1964692883
C      -0.2218302543      -4.3348749814      -1.8688553885
C      0.716896672      -2.0744456758      -3.3540212212
C      -1.2263514339      -0.3458283322      -3.6510229318
C      1.7408503672      -4.8421867748      -0.2073945573
C      -1.6304575933      0.9275642497      -3.3059554736
C      2.0670927845      -4.865049691      1.1329732284
C      -0.8237144121      1.7618567013      -2.4830834572
C      1.1231098965      -4.5098970908      2.1407203955
C      0.400934548      1.3337141509      -2.0121123777
C      -0.1518928203      -4.1133051331      1.8059658209
Si      -3.4566346012      -0.5643395513      0.0847509359
Si      2.1758627456      -0.2554233993      1.8390526664
Zr      0.0336226233      -1.993093477      -0.9355040677
C      0.2376736269      -3.2919268238      -4.1006214775
C      0.3857896781      -4.5553217505      -3.2291987094
H      4.5714620683      -1.0288946427      1.9351601083
H      -5.3180170666      -1.1532500659      -1.4791527044
H      3.4176828417      -2.3807250373      2.1784550898
H      -3.7442585046      -1.1459448864      -2.3305235586
H      3.7103205363      -1.7450701045      0.5452129238
H      -4.2108895437      -2.5380797685      -1.3115452837
H      3.4690448999      1.9010618514      1.7611477429
H      -5.2835021366      -1.1018653137      1.7355141297
H      2.8692552256      1.4446926154      0.1479268938
H      -3.9962853917      -2.3379797235      1.8051956666
H      1.7426083177      2.1551959613      1.3441813389
H      -3.7403804626      -0.7480417321      2.5680787899
H      2.6365504743      0.2239975899      4.2673817111
H      -4.9682311854      1.448167558      0.0256437
H      0.9216789059      0.5434802195      3.8636504751
H      -3.4042271856      1.834908099      0.8095424113
H      1.4861102378      -1.1363841858      4.0824458752
H      -3.4961952577      1.7063522254      -0.9666907359
H      1.4554105699      -4.8002789477      -3.1161525286
H      -0.8232331959      -3.1592022946      -4.373869278
H      -0.0767547098      -5.4230331335      -3.7356498628
H      0.7868228322      -3.4187276838      -5.0529280578
H      2.7305659292      -2.7210565411      -2.6219346154
H      -2.3038840684      -3.681968653      -2.3818530985
H      2.9836786476      -0.3093158989      -1.6340598129
H      -2.6597580188      -3.4117420575      0.2723700853
H      -0.8703380323      -3.8109314834      2.5720165148
H      1.4314418477      -4.5287592225      3.1895839448
H      3.0760723442      -5.1613181469      1.4336063719
H      2.4765858579      -5.1304914085      -0.9620796391
H      1.0106953516      1.9709064267      -1.3679015017
H      -1.1889406684      2.7570744779      -2.2149175245
H      -2.5976835194      1.3007037508      -3.6550256799
H      -1.8572385332      -0.9823076526      -4.2774934353
N      5.3410403565      0.6722385775      -0.6456441344
C      5.4882262478      -0.484233775      -0.9891842887
C      7.183598378      2.3444060251      -2.2208857527
C      4.2155018167      3.1230319826      -1.855472982
N      5.5618778914      -1.6465833982      -1.3189242902
H      7.4720862476      3.3768925314      -2.4925574297
H      8.0642420168      1.8548773762      -1.7662800957
H      6.9398979338      1.8046125569      -3.1544109579
H      3.8582444075      2.509585614      -2.702537116
H      3.3800900002      3.237328881      -1.1436184771
H      4.4689396105      4.1267060063      -2.2448303434
C      5.1575427097      -4.2596629759      -2.5702681771
C      6.0352025902      -4.0061919594      0.3812282965
H      5.5782883964      -5.2727396545      -2.7077976621
H      4.1192273181      -4.3717744455      -2.2123316497
H      5.1264781181      -3.7639787164      -3.5569774918
H      6.3932100578      -5.0524997001      0.3968132491
H      6.6281356753      -3.4291544831      1.1133925341
H      4.9846436437      -3.9907469887      0.7189085125
C      6.1542139129      3.2214704632      0.5641629594
H      6.4085044712      4.2799428391      0.3701216326
H      5.3083486112      3.1981031127      1.2732946931
H      7.0229114306      2.7459037495      1.054408962
C      7.9835243359      -3.2046921618      -1.8996167125
H      8.0722291993      -2.7448528235      -2.9006319649
H      8.5935976106      -2.6077634684      -1.1973824835
H      8.4200868031      -4.2195125913      -1.9507338964
Si      6.1850569508      -3.2679772398      -1.342855759
Si      5.7168262621      2.3364418017      -1.0346684944
95
C36H52N2Si4Zr --> EBIZr_TMS_Int1_svp_opt_freq @ B3LYP/GD3BJ/def2svpp
C      -2.2076064896      -0.2658404871      -0.0025131388
C      0.155017671      0.6171822069      -0.1910622441
C      -1.1486114362      0.5093084209      -0.041850429
C      -4.6553029017      -2.0563164312      0.4214369261
C      2.1690638753      2.4743975959      1.0502684469
C      -4.9543230069      0.8843509501      -0.3889917298
C      0.4155292762      3.4621641214      -1.2943367129
C      -4.0377324322      0.1938634798      2.467871117
C      2.7286269814      1.4893328688      -1.7755482121
C      -1.0906923087      -3.6619659163      1.0122234687
C      1.2501974916      -2.3848212302      -2.1354686523
C      -1.3697305067      -2.5574440234      1.8525044173
C      0.6984013356      -1.1792658471      -2.6311423015
C      -0.1243652405      -1.9516446988      2.2122449871
C      -0.6874703942      -1.4057663401      -2.9055772128
C      0.9264330567      -2.6999947302      1.55193481
C      -0.9814524773      -2.7781992332      -2.5433083153
C      0.3162303777      -3.7527913422      0.7900293819
C      0.2263162822      -3.3759349368      -2.0467331051
C      -2.3174964853      -3.2568022065      -2.660507923
C      2.2769802137      -2.2701203628      1.6818997849
C      -3.2924705975      -2.4110614531      -3.1503256152
C      2.5557685295      -1.1761358003      2.4758757908
C      -2.9997300267      -1.0640007905      -3.507225437
C      1.5237353703      -0.4524705727      3.1374574761
C      -1.724618772      -0.5566626568      -3.3769459798
C      0.200622809      -0.8135266784      2.9994037839
Si      -3.924895818      -0.3242921873      0.6445586376
Si      1.3412485982      1.9711075817      -0.5790351842
Zr      -0.3805932574      -1.6200920555      -0.3465988229
C      0.3813912939      -4.7715090329      -1.502169364
C      1.0195607568      -4.7430591294      -0.1003008427
H      2.8193440238      3.3591553835      0.9163408106
H      -5.7370291846      -2.0517408724      0.6512907537
H      1.4152101824      2.7090431879      1.8223820199
H      -4.5242266659      -2.3838880826      -0.6247380748
H      2.7840860671      1.6377726062      1.4241174447
H      -4.1797839151      -2.8122910148      1.0704376186
H      3.5193842347      2.2602013432      -1.7399113002
H      -5.0871633117      0.207639344      2.8182779456
H      3.1923675393      0.5269471212      -1.4992368181
H      -3.4713796286      -0.4869095901      3.1290914111
H      2.3830410898      1.4290880719      -2.8227488844
H      -3.6205712182      1.208798905      2.6025217468
H      1.0962036331      4.3132546322      -1.4847792882
H      -6.0125506011      0.8960071951      -0.0664744337
H      -0.0760791091      3.1972670386      -2.2488032508
H      -4.5551610719      1.911223025      -0.3004330975
H      -0.3720934548      3.8030784132      -0.5977435294
H      -4.9175765849      0.6016201976      -1.4564448503
H      2.0781740113      -4.4487333311      -0.1925560047
H      -0.6111840731      -5.2494632823      -1.4429069383
H      1.0173889638      -5.7572911841      0.342388305
H      0.9832133176      -5.4040925356      -2.181724445
H      2.2896064519      -2.5084884221      -1.8269862481
H      -1.8431805687      -4.3263116584      0.585144225
H      1.2378674915      -0.257837617      -2.8140367748
H      -2.3462792595      -2.2545959708      2.2158581363
H      -0.5962637065      -0.2403999401      3.4804845833
H      1.7891972215      0.4199420391      3.740609216
H      3.5906886951      -0.8461044767      2.5829187283
H      3.0773985175      -2.8072907264      1.1709815797
H      -1.5031345705      0.4848602346      -3.6241904668
H      -3.8067080801      -0.4223197905      -3.8718822837
H      -4.3179919197      -2.7767076489      -3.2574770017
H      -2.5612401911      -4.2868536011      -2.3863584713
N      5.2014040684      -0.3627926185      0.240710143
C      4.9484953984      -1.3866318046      -0.3463633362
C      7.9839053691      0.2632268596      0.8790753855
C      5.9789639376      2.470983404      0.0305352272
N      4.6205855378      -2.4018767216      -0.9375781954
H      8.6771175616      0.9982581943      1.3285466333
H      8.1094009883      -0.6941688883      1.4172177557
H      8.291070815      0.1053699236      -0.1709939323
H      6.207625042      2.3403680988      -1.0420959893
H      4.9409958345      2.8337722168      0.11663401
H      6.6499404305      3.2522079719      0.4335983916
C      4.1816261053      -4.512698496      -2.9371197063
C      5.1666000465      -5.1638353412      -0.0727942373
H      4.5950326485      -5.4417993134      -3.3712894333
H      3.1441949058      -4.7200136708      -2.6236025532
H      4.1430541059      -3.7498638388      -3.7350578964
H      5.5454088729      -6.1562256212      -0.3804046925
H      5.7775872988      -4.8163460773      0.7800487901
H      4.1303911846      -5.2950326545      0.2869828643
C      5.6690221789      1.0740288348      2.7679912578
H      6.2977026037      1.8344544533      3.2675500371
H      4.6188093803      1.4077795939      2.8360319489
H      5.7681270804      0.1289963444      3.3316710073
C      7.0300496428      -3.6838789151      -2.0533256906
H      7.0866552551      -2.9523014048      -2.8798347733
H      7.6526449817      -3.3047001753      -1.2219981796
H      7.4779260586      -4.6310782129      -2.4069409964
Si      5.2458682967      -3.936144008      -1.5004940021
Si      6.198887177      0.8625806911      0.9754469938
95
C36H52N2Si4Zr --> EBIZr_TMS_Int02_opt_freq_svp @ B3LYP/GD3BJ/def2svpp
C      -1.2499699241      0.3425826967      0.0081024057
C      0.7355121772      -1.0438902785      0.7476069112
C      -0.1396755281      -0.0837206216      0.5704463416
C      -4.0355059127      1.5837240835      -0.6805097237
C      2.8365586806      -3.0216791028      1.8490387586
C      -1.6477602822      3.4646973417      -0.0409225092
C      0.6768292562      -1.8037691576      3.764644958
C      -2.8310854162      1.6620440008      2.1174713978
C      2.9057090385      -0.0829675361      2.6154777951
C      -3.0471604317      -2.528627955      0.3233454058
C      -0.8319857598      -2.7491382012      -3.0428703062
C      -2.053803236      -2.7646837876      1.3107174277
C      0.3483307479      -1.9640490492      -2.9400789424
C      -1.297496906      -3.9136882026      0.9004033213
C      -0.0415036927      -0.5923369525      -2.9783247055
C      -1.8025949315      -4.3243768792      -0.3892012136
C      -1.4856443118      -0.5509627479      -3.056032221
C      -2.870703732      -3.4362179617      -0.7618140849
C      -1.9760735124      -1.8996358098      -3.0411951432
C      -2.1434718771      0.6986988517      -3.1979625951
C      -1.2590277482      -5.4740394538      -1.0254028474
C      -1.3867258691      1.8481042834      -3.2371564849
C      -0.2704942987      -6.1939934945      -0.3884241976
C      0.0356436672      1.8083711167      -3.1279595847
C      0.2189857193      -5.7964563616      0.8868967659
C      0.7068640879      0.6144680168      -2.9962336475
C      -0.273188407      -4.675676261      1.5237679428
Si      -2.4017452069      1.7574020394      0.2680021429
Si      1.7464094603      -1.526924353      2.2194646374
Zr      -0.9167232909      -1.7915857072      -0.7336547768
C      -3.4247502722      -2.3107620772      -2.987104832
C      -3.6534485484      -3.5188317664      -2.0498896983
H      3.5256079759      -2.7624149511      1.0275880093
H      -4.8540366697      2.0135972683      -0.0737183819
H      3.4393883781      -3.2959775309      2.7346149607
H      -4.0250517334      2.1139443241      -1.6464622403
H      2.2602051227      -3.9059209298      1.5352673293
H      -4.2823846181      0.5244587676      -0.8750117774
H      3.5604641723      -0.3332308305      3.4714645064
H      -3.5145924557      2.4784914787      2.4194086726
H      3.5421924373      0.1446705427      1.7443466655
H      -3.3180882953      0.698931497      2.3576880175
H      2.337104479      0.8280857069      2.8739886847
H      -1.9144071987      1.7338068108      2.7311401805
H      1.3123665426      -1.9866799676      4.6516941306
H      -2.3821253673      4.2568162249      0.1997972653
H      0.0742705365      -0.8977496917      3.9620171465
H      -0.7608418136      3.6147571987      0.5994461634
H      -0.022529061      -2.6512010973      3.6723841857
H      -1.3295866482      3.5926493224      -1.0884785224
H      -3.3577331782      -4.4421714915      -2.5748989467
H      -4.0152914926      -1.4520769473      -2.6221954674
H      -4.7340669475      -3.6216658051      -1.8442008958
H      -3.8193581224      -2.5462221378      -3.9944720347
H      -0.849854124      -3.8367264259      -3.0753596714
H      -3.8054268003      -1.7464542381      0.3758486916
H      1.3736249336      -2.3233374089      -2.8938749399
H      -1.9390906791      -2.2149032117      2.2424094519
H      0.0946312328      -4.3936717174      2.5107054691
H      0.9983530657      -6.3934645079      1.369071159
H      0.1437395618      -7.0872670759      -0.8641862262
H      -1.6472582238      -5.8057359411      -1.9923140184
H      1.7945494626      0.5788927759      -2.921423354
H      0.5945957366      2.7478799935      -3.1561226859
H      -1.8811420071      2.815146059      -3.3662653132
H      -3.2286283502      0.7383537253      -3.3047364281
N      3.6447154551      0.3763004669      -0.9929799028
C      3.6448480983      -0.7899979283      -1.2995765856
C      3.8244245227      2.9152311876      -2.4435339141
C      1.9480931295      2.5807767311      -0.0013578458
N      3.6327898514      -1.9603545632      -1.6107143533
H      3.8193894092      4.0166770305      -2.3431591638
H      4.7885077956      2.6204075519      -2.8963874884
H      3.0222762435      2.6374381763      -3.1501511636
H      1.1051616798      2.1966076947      -0.5981500156
H      1.8440669752      2.169454628      1.0162536437
H      1.862368465      3.6818190393      0.0580555165
C      2.5820217417      -4.6970765961      -1.7028590373
C      5.5344135059      -4.1192980109      -0.9806273619
H      2.8755373118      -5.7621732803      -1.7473339364
H      2.1544094784      -4.5049410175      -0.7050920574
H      1.7770220662      -4.5457263021      -2.4423956546
H      5.8572861864      -5.1420953729      -1.2506308391
H      6.3938428461      -3.440579924      -1.1294133462
H      5.2797636216      -4.1151538349      0.0941528361
C      5.0235292344      2.56733606      0.3706942043
H      5.051780857      3.6620376574      0.5257863327
H      4.92417908      2.0872360827      1.3604270397
H      5.9925218999      2.259134319      -0.0622447808
C      4.5114103297      -3.6146278243      -3.8593540661
H      3.6654000052      -3.2644420471      -4.4784687698
H      5.3768008122      -2.9601084505      -4.0693536173
H      4.7707985278      -4.6386542724      -4.187140321
Si      4.0633057272      -3.5821190139      -2.0286630853
Si      3.5938720027      2.0925019621      -0.7604297505
95
C36H52N2Si4Zr --> EBIZr_TMS_TS12_opt_freq_svp @ B3LYP/GD3BJ/def2svpp
C      -1.4744131831      0.6050181282      0.0128799364
C      0.8376903977      1.034907018      1.0080268551
C      -0.4028003249      1.051114918      0.6788410901
C      -4.5289444118      -0.0958112468      -0.2934238923
C      3.762867871      1.2152631655      1.9748264151
C      -3.6305814057      2.8606268504      0.0236045305
C      1.5794584163      0.3105233784      3.9600307485
C      -3.3283870258      0.8768563148      2.3267921254
C      1.599864594      3.1717989471      2.9566271354
C      -0.9991156285      -2.4540111232      0.8321390764
C      0.3571738491      -1.8919345257      -2.8983617836
C      0.080130756      -1.9566030888      1.6034164136
C      0.8953709127      -0.5977801516      -3.0890977441
C      1.2955001611      -2.4975505656      1.0622691326
C      -0.1912244641      0.3297109013      -3.1077890918
C      0.9349234027      -3.3052264204      -0.0800593081
C      -1.4060181942      -0.4234969448      -2.8953429407
C      -0.4912420445      -3.2255238397      -0.2569408287
C      -1.0482634271      -1.7981633409      -2.6830553405
C      -2.6586759972      0.2313115667      -2.9928638451
C      1.9398498597      -4.0301285717      -0.7719614776
C      -2.6856749162      1.5869882102      -3.2368858313
C      3.2482231914      -3.9589714696      -0.3337331621
C      -1.4846066857      2.3412353328      -3.3870695265
C      3.6057470388      -3.1463522001      0.7761163193
C      -0.2516586594      1.7295292794      -3.3304297469
C      2.6557246281      -2.4117822065      1.4599200651
Si      -3.2136083582      1.0610426367      0.4369922249
Si      1.9412389685      1.383163645      2.4330980865
Zr      0.0962361804      -0.7773489355      -0.6420737325
C      -1.972572059      -2.9256481806      -2.3065832735
C      -1.2812658053      -3.9157538711      -1.3424540547
H      4.048096611      1.9822092011      1.2336653093
H      -5.3838716827      -0.157658684      0.4053056613
H      4.4035853103      1.343331648      2.8670563957
H      -4.9189434202      0.2574686323      -1.2619261332
H      3.9781127808      0.2316261641      1.5281427251
H      -4.137573072      -1.1193909613      -0.4346084084
H      2.204409735      3.4414656856      3.8428801584
H      -4.3295307622      1.1530813164      2.7088233889
H      1.8459549047      3.8781066889      2.1467522456
H      -3.1212925936      -0.1654737722      2.6338351879
H      0.5336986041      3.308292871      3.2131261806
H      -2.5800075287      1.5220372784      2.8232085125
H      2.1688129094      0.6799791036      4.82077717
H      -4.6464075468      3.1213152956      0.3766395073
H      0.5101222384      0.3756259535      4.2326091662
H      -2.9121671295      3.5414253929      0.5145440281
H      1.8269170283      -0.755588338      3.8237211653
H      -3.5793033619      3.0487486663      -1.0617132284
H      -0.595820922      -4.5598585382      -1.9178743362
H      -2.8659245662      -2.5009287921      -1.8169385672
H      -2.0368505665      -4.5925961314      -0.9043494364
H      -2.339898436      -3.4707499282      -3.1978195577
H      0.9459342826      -2.8059885687      -2.8780079907
H      -2.0524679066      -2.2646204401      1.0347202502
H      1.9389508275      -0.3552025897      -3.255966378
H      -0.010230793      -1.3334809633      2.4873754366
H      2.938842165      -1.8066416614      2.3222180132
H      4.6488855757      -3.1185788027      1.1024570758
H      4.0238721039      -4.5361986903      -0.8448593122
H      1.6765020846      -4.671534637      -1.6176905017
H      0.6709298445      2.2949504092      -3.4728805281
H      -1.5523097417      3.4178016282      -3.5692849272
H      -3.6475418225      2.0993413385      -3.3313824911
H      -3.5827311787      -0.3402433201      -2.9012957753
N      2.3626236114      2.8825168967      -1.2936434045
C      2.823182563      1.7757681261      -1.3240930937
C      1.4680356705      5.1250630921      -2.9619591752
C      -0.0977816848      4.264393678      -0.4302544019
N      3.263830716      0.6296487936      -1.358812276
H      1.1024317775      6.168677268      -2.9380489282
H      2.4537109495      5.1241347628      -3.4617067164
H      0.7692812704      4.5407460779      -3.5856103949
H      -0.6797641388      3.4829991691      -0.9472242316
H      -0.0244429019      3.9696773964      0.6289266854
H      -0.6538739932      5.2183955004      -0.4935791405
C      4.3436612843      -1.6473267471      -2.8907893238
C      5.9093714527      -0.4384229181      -0.5184827608
H      5.2639640413      -2.2209631719      -3.1067041161
H      3.6780192827      -2.2882287712      -2.2875107175
H      3.8456860829      -1.4393267557      -3.8545184904
H      6.851789195      -0.8892673285      -0.881780322
H      6.1586566211      0.4810478691      0.0394237125
H      5.4377758019      -1.1444837595      0.1846314397
C      2.732301265      5.569963007      -0.2094140086
H      2.3023135243      6.5857155889      -0.1297867238
H      2.8889223313      5.1880350975      0.8144300734
H      3.7219877592      5.6570097262      -0.6935209667
C      5.5679922332      1.1872906792      -3.1191633757
H      4.9030756087      1.4281977579      -3.9687607896
H      5.792360371      2.1307696186      -2.5881012925
H      6.5172810319      0.7983773679      -3.5321299063
Si      4.7627294795      -0.0668837643      -1.9612741948
Si      1.5983969329      4.4443994279      -1.2076577406
95
C36H52N2Si4Zr --> EBIZr_TMS_Int2_svp_opt_freq @ B3LYP/GD3BJ/def2svpp
C      -1.5006240915      0.8995227595      -0.0390588953
C      -0.6214242684      -1.3440266005      1.0012206308
C      -0.9885819527      -0.2425877768      0.5325913249
C      -2.2822127384      3.8376222275      0.8774776193
C      0.0609594801      -4.3262368849      0.8676817583
C      0.6363766913      3.2219790595      0.1721769456
C      -1.3315527792      -3.1993767141      3.3355948048
C      -0.6551652275      2.0105062868      2.6481074913
C      1.5816177379      -2.3757557042      2.7397416942
C      -4.2406885046      0.4365399418      1.2328436964
C      -4.63988166      0.3013412108      -2.7478641656
C      -3.8478740447      -0.8981140624      1.5124291281
C      -3.5697289628      -0.2868505356      -3.4471000853
C      -4.7493680448      -1.7715376753      0.8212302078
C      -2.4651229413      0.6205747924      -3.4156190321
C      -5.6656370064      -0.9466691504      0.0701415827
C      -2.8810344469      1.7816319263      -2.6672348396
C      -5.2872287028      0.4312140069      0.2659701786
C      -4.2077443141      1.5337997792      -2.1652711324
C      -2.0111870662      2.8950897973      -2.5853403099
C      -6.742329907      -1.5500214176      -0.622184778
C      -0.768135951      2.8236963926      -3.1812076827
C      -6.9085945032      -2.9233144894      -0.551866923
C      -0.3345703069      1.6509876371      -3.8600882047
C      -5.9883082784      -3.7368425859      0.1606750145
C      -1.1680310268      0.5575945907      -3.9823523491
C      -4.9121655643      -3.1793597749      0.828752211
Si      -0.9714145429      2.4608001283      0.8278366664
Si      -0.0939680895      -2.788134593      1.9590549186
Zr      -3.0490117697      -0.2811452966      -0.8423873816
C      -5.0359727123      2.4345481521      -1.287635321
C      -5.9688680646      1.6239010401      -0.3593716893
H      0.7322521644      -4.1563405893      0.0091740784
H      -1.9161019116      4.639252244      1.5461924334
H      0.4476182978      -5.1845049011      1.4482885407
H      -2.4845915337      4.2964763298      -0.1032562239
H      -0.929774601      -4.6057829429      0.4721040736
H      -3.2424272771      3.4811729487      1.2905273179
H      1.9533645944      -3.2167301028      3.3543698834
H      -0.3539587806      2.8978622514      3.235915971
H      2.3399685654      -2.1543457      1.9670629828
H      -1.5606963541      1.5806616472      3.1154240005
H      1.4973008047      -1.4857790746      3.3894798768
H      0.144117322      1.2523690614      2.7315590912
H      -0.9797196423      -4.0531004448      3.9451476834
H      0.898254283      4.123615925      0.7580145838
H      -1.4795293758      -2.3356770113      4.0085304348
H      1.4706447496      2.5047370632      0.2624694474
H      -2.3172721718      -3.4705268987      2.9151539567
H      0.5535369308      3.5077182838      -0.888930026
H      -6.8364717471      1.2673179946      -0.9392257053
H      -4.3597154612      3.0491929644      -0.6745563273
H      -6.3785621465      2.2928130409      0.4191350331
H      -5.6391929145      3.14354633      -1.8885209988
H      -5.6284919231      -0.1393556396      -2.6381374814
H      -3.8099216836      1.3236673558      1.6903550126
H      -3.5945035054      -1.2259047749      -3.9901402448
H      -3.0766408362      -1.1977745243      2.2155228588
H      -4.2184695169      -3.8041938275      1.3987206205
H      -6.1408228032      -4.8200148117      0.1857596056
H      -7.7538319517      -3.3938012965      -1.062458914
H      -7.4624403422      -0.9363219191      -1.1715392138
H      -0.852010466      -0.3358261881      -4.5291161804
H      0.6635854498      1.6328196327      -4.3075836773
H      -0.1000161431      3.6887570547      -3.142054067
H      -2.3277803144      3.8063006878      -2.0766295322
N      0.226120292      -2.1232683099      -2.0257355581
C      -0.9419900565      -2.2405810717      -1.8577620279
C      2.2769609016      -1.4029234345      -3.9612243867
C      1.91216303      0.1353067148      -1.2657687668
N      -2.1844208039      -2.3720395321      -1.7242326588
H      3.3211993168      -1.0724749745      -4.1128910284
H      2.1553348837      -2.3812758661      -4.460414558
H      1.6146838238      -0.6762271484      -4.4630006328
H      1.0848672048      0.7708123894      -1.6243571313
H      1.7708352685      0.000129815      -0.1805356685
H      2.8695653376      0.6587932846      -1.4436715388
C      -4.7090037391      -3.4096700591      -3.0546453109
C      -2.8555317605      -5.2838556742      -1.4218234547
H      -5.3097757466      -4.3347757418      -3.0029868945
H      -5.1841249142      -2.6801929641      -2.3828866848
H      -4.7699132608      -3.0263944325      -4.0875509294
H      -3.4074485883      -6.1297498783      -1.8727545592
H      -1.8126917593      -5.6047884994      -1.2599554064
H      -3.3086745644      -5.0633439375      -0.4420084626
C      2.9858279241      -2.7927610779      -1.2944184482
H      4.0483048347      -2.5051502881      -1.4008548136
H      2.7599907791      -2.8662582709      -0.2168400174
H      2.8584796204      -3.7948522256      -1.7416384102
C      -1.8945836092      -4.1099042626      -4.0990758177
H      -1.8830433575      -3.2256604178      -4.7626779194
H      -0.8481056604      -4.3551399588      -3.8439075476
H      -2.3086471229      -4.9580789631      -4.6751479029
Si      -2.9418501356      -3.7952795992      -2.5623000092
Si      1.8824130131      -1.5208051014      -2.1261210832
95
C36H52N2Si4Zr --> EBIZr_TMS_TS3_svp_opt_freq @ B3LYP/GD3BJ/def2svpp
C      -0.7146821884      -0.1311806966      0.0502800175
C      0.4136234112      -2.3816428087      0.6914242954
C      -0.0171701873      -1.1973853384      0.4587179112
C      -1.8475906943      2.7189328795      0.7693296683
C      1.2031257869      -5.2666332793      1.3587867312
C      1.1789986259      2.342929793      0.2608758962
C      -0.1181747682      -3.6101576664      3.554409912
C      -0.1506297454      1.1188146879      2.7204882351
C      2.6600160842      -2.8222718865      2.5876428086
C      -3.3734021096      -0.9378505131      1.2287118313
C      -3.5607929155      -1.4342844165      -2.7593434717
C      -2.7651571496      -2.1497365799      1.6417475908
C      -2.3675369784      -1.9026648794      -3.3403477674
C      -3.4492426037      -3.2265659954      0.9914075489
C      -1.4014014792      -0.850237402      -3.2802063678
C      -4.4568256649      -2.6448441828      0.1362307188
C      -2.0384183326      0.2856235236      -2.6583328842
C      -4.351945811      -1.2101763009      0.2322245771
C      -3.3523680215      -0.1187868102      -2.2378705282
C      -1.3402226511      1.5160102223      -2.5919389097
C      -5.3729446899      -3.4897193857      -0.5407187871
C      -0.0467254612      1.5792899329      -3.0660169577
C      -5.2838304606      -4.8575172217      -0.3660766627
C      0.6083566361      0.434340334      -3.6035857064
C      -4.2551838568      -5.4314278465      0.4315127038
C      -0.0547047628      -0.7691479724      -3.7190022368
C      -3.3373878377      -4.6380548025      1.0916648814
Si      -0.3999881124      1.4963327835      0.8728732992
Si      0.9877665368      -3.5093307253      2.0147332418
Zr      -2.0247944794      -1.6794743686      -0.7433465857
C      -4.3518101611      0.6916409478      -1.4556709248
C      -5.1920333317      -0.206429391      -0.5191879018
H      1.8200128179      -5.2864541901      0.4435313612
H      -1.6295885171      3.587816489      1.418159758
H      1.6877615563      -5.9093106802      2.1168636187
H      -2.0238210821      3.1028250078      -0.24847093
H      0.2244044596      -5.7131902571      1.1150111841
H      -2.7905763418      2.2697403568      1.1294579075
H      3.0797379465      -3.4395199179      3.4039533686
H      0.0565776511      2.0325619147      3.3085385807
H      3.3972621262      -2.7929876133      1.7672771587
H      -1.0446419657      0.6305267033      3.1514266685
H      2.5393057053      -1.7904968139      2.9659110506
H      0.6992729313      0.4238977818      2.8552441179
H      0.3897762312      -4.2042482325      4.3378528553
H      1.4294967418      3.2169143342      0.8914927101
H      -0.3208471758      -2.6075969356      3.9726740307
H      2.0268652803      1.6353758782      0.3020201782
H      -1.0875783719      -4.0964184964      3.3473166928
H      1.0806355633      2.6834295569      -0.7828777306
H      -5.9431970686      -0.7503272459      -1.1158106171
H      -3.8079436251      1.4373594143      -0.8534435409
H      -5.7625675407      0.427993608      0.1830440304
H      -5.0272240625      1.2633462857      -2.1220370892
H      -4.4843994271      -2.005708385      -2.68913582
H      -3.1188963395      0.0490366397      1.6069037485
H      -2.2205224203      -2.8613736072      -3.8240947137
H      -1.9821205363      -2.2406883422      2.3856863673
H      -2.5554789516      -5.081273046      1.7140304735
H      -4.1987542975      -6.5199150064      0.5253383626
H      -6.0009057673      -5.5155260133      -0.8650767883
H      -6.1666344915      -3.0623956159      -1.1603056588
H      0.4330422589      -1.645899405      -4.1531995005
H      1.6424737393      0.524916438      -3.9487900286
H      0.4928903114      2.5301640755      -3.0377773734
H      -1.826623823      2.4040074444      -2.1862989557
N      1.5246661602      -3.3280859961      -1.8426672435
C      0.4085293141      -3.378080956      -1.3825073943
C      3.5990884066      -2.4527649684      -3.6782531182
C      3.1144122398      -0.9905170763      -0.9913999511
N      -0.8445373929      -3.6513577985      -1.3902922474
H      4.6360725767      -2.0839967634      -3.7851841028
H      3.5219945311      -3.4146903544      -4.2166012831
H      2.9292906608      -1.7295049539      -4.1768161973
H      2.3109337031      -0.3590215961      -1.4088879737
H      2.9120675303      -1.1046665335      0.0854843504
H      4.0809633452      -0.4685852837      -1.1211810904
C      -3.0885570226      -5.0876587616      -2.8663644527
C      -0.9604604176      -6.6413740893      -1.2709701109
H      -3.528937606      -6.0928861496      -2.7441416629
H      -3.6895349605      -4.3972335902      -2.2586180898
H      -3.1954758785      -4.8024326205      -3.9272912742
H      -1.2400828263      -7.5563208259      -1.8264768676
H      0.1027706991      -6.7234389932      -0.9901572917
H      -1.5614100892      -6.6041670518      -0.3464276545
C      4.2916038839      -3.8959434399      -1.0419441292
H      5.3372767963      -3.5368235113      -1.058231082
H      4.0076981842      -4.0699743692      0.0102560731
H      4.2577765598      -4.8674805043      -1.5675457173
C      -0.1901835657      -5.2058036919      -3.8783068187
H      -0.2974710635      -4.2964414199      -4.4972290758
H      0.8772758184      -5.3094924582      -3.6214849661
H      -0.4850642062      -6.0736174105      -4.4979192372
Si      -1.282223958      -5.1293364681      -2.3411572966
Si      3.1423875358      -2.6521947234      -1.8630007484
95
C36H52N2Si4Zr --> EBIZr_TMS_int3_svp_opt_freq @ B3LYP/GD3BJ/def2svpp
C      -0.551814324      2.0537693792      0.4249784844
C      1.2508802842      0.3209053011      1.1062490591
C      0.4908407564      1.3677275151      0.7503168407
C      -2.6641109537      4.393524719      0.3003346739
C      1.8273481177      -1.8693057331      3.181038744
C      0.3465301679      5.0180887153      -0.1313841225
C      0.5755837193      0.8414021322      4.1464535801
C      -0.7054248565      4.096903855      2.5834953015
C      3.4553474175      0.7254804039      3.2235722598
C      -2.8242516385      0.4369622294      1.6221124776
C      -2.4804996246      -0.7291177446      -2.2173415235
C      -1.934112124      -0.4882587472      2.236201508
C      -1.1480743832      -0.9693945445      -2.5998954104
C      -2.2246954463      -1.7866379044      1.7082750847
C      -0.4840138897      0.2950710788      -2.6916246385
C      -3.2504447134      -1.6256093258      0.7085424953
C      -1.4503331801      1.3163462315      -2.3634134812
C      -3.5821579564      -0.2237484801      0.621801283
C      -2.6698842521      0.661068113      -1.9651643
C      -1.0840527479      2.680324865      -2.5049946252
C      -3.8125259334      -2.7766903336      0.0905773298
C      0.2052418532      2.9921746386      -2.8834067689
C      -3.3772382866      -4.0263235447      0.4758777315
C      1.1849225503      1.9828925194      -3.0976563813
C      -2.3507838667      -4.1823379618      1.4514459135
C      0.8540580494      0.6477026232      -3.0082651893
C      -1.7667104436      -3.0883359034      2.0502132662
Si      -0.8939418071      3.8667525056      0.710917544
Si      1.743454306      -0.0082680132      2.914171839
Zr      -1.1268883209      -0.1607200918      -0.1342397451
C      -3.9198851209      1.2886906243      -1.4099217107
C      -4.5780660586      0.3894950146      -0.3337787914
H      2.5953750271      -2.3131648183      2.5252141209
H      -2.8205697175      5.4194973434      0.6829692142
H      2.0888458597      -2.1047548703      4.229047038
H      -2.8905085477      4.4071000679      -0.7781014789
H      0.8684942477      -2.3554944846      2.9399889036
H      -3.4051290803      3.741840488      0.7969734985
H      3.7714804055      0.4804802679      4.2554312432
H      -0.9143316059      5.1452974212      2.8680497184
H      4.2111898434      0.3265680951      2.5306119271
H      -1.4003365004      3.4486180042      3.1469137373
H      3.4428115085      1.8255702458      3.1261527037
H      0.3212659072      3.8528710553      2.9094791222
H      1.1710726709      1.3853459147      4.9016830259
H      0.4108631343      5.9717412605      0.4252899273
H      -0.0833469865      1.5759887362      3.6557952935
H      1.3519622145      4.5610769589      -0.1496941329
H      -0.0580684431      0.1195418517      4.6910100708
H      0.0623469084      5.2518934646      -1.1698670389
H      -5.1341425931      -0.4232474638      -0.8298007173
H      -3.6582218478      2.2574752622      -0.9597629208
H      -5.3314293241      0.9780913794      0.2195223049
H      -4.6588592096      1.5062925703      -2.2057494556
H      -3.2342300236      -1.5031250162      -2.0976308255
H      -2.8952147975      1.4945101777      1.8679116504
H      -0.7245384207      -1.9339258148      -2.8545053195
H      -1.2697150133      -0.2744561937      3.0633055166
H      -0.9944413032      -3.2144237782      2.8116852127
H      -2.0241895512      -5.1898404454      1.7236404436
H      -3.8192073378      -4.9178100796      0.0221115635
H      -4.6157850687      -2.6749535834      -0.6443865148
H      1.5967029182      -0.1306836168      -3.186661413
H      2.2065911956      2.2753659463      -3.3544473999
H      0.4910784066      4.0383172558      -3.0179259581
H      -1.8208697867      3.4677343427      -2.3422813576
N      2.973279983      -0.7959753581      -0.3422687899
C      1.7695121503      -0.6753786003      0.0714914366
C      4.7431840294      0.1628127537      -2.4507494304
C      3.9992604799      2.0548905824      -0.1812879025
N      0.7150701016      -1.4738305174      -0.2831873811
H      5.6214688083      0.7919478776      -2.6890009274
H      4.9715364783      -0.8726788634      -2.7619851594
H      3.8966375458      0.5169740024      -3.0656746115
H      3.0967012314      2.4012056744      -0.7185668677
H      3.82710093      2.218686249      0.8949210691
H      4.8490218621      2.6911509228      -0.4930093982
C      -0.453470822      -4.0225962147      -1.3417501835
C      2.2347299117      -4.0187531684      0.1330540097
H      -0.4526360828      -4.949928368      -0.742670436
H      -1.3598815526      -3.4650909395      -1.0620642095
H      -0.5493184797      -4.3145331693      -2.4039173765
H      2.5013233715      -4.9933982693      -0.3173898018
H      3.1657129112      -3.4710710263      0.3542915714
H      1.707770462      -4.2158710373      1.0835264179
C      5.8464761906      -0.4346808068      0.3104046939
H      6.7536399617      0.1325443661      0.0303142821
H      5.7494511244      -0.3912156114      1.4091087625
H      6.0096779379      -1.4921673639      0.0319978539
C      2.0236117119      -2.8742188718      -2.7139044763
H      1.3892652708      -2.4223784857      -3.4966627369
H      2.9349792735      -2.2657174019      -2.6088874922
H      2.3094303121      -3.8835968028      -3.0675718906
Si      1.140108543      -3.0325871469      -1.0466899663
Si      4.3315459721      0.2351525146      -0.6029054911
95
C36H52N2Si4Zr --> EBIZr_TMS_Int3_CTMS_TS1 @ B3LYP/GD3BJ/def2svpp
C      -0.2190657441      0.1895005422      -0.019553295
C      2.2270211285      -0.3927378461      0.5532992516
C      1.0516410294      0.1195492126      0.2159856713
C      -3.1731687556      1.3578206844      -0.0013965175
C      5.6071824768      -0.2940757208      2.4116007582
C      -0.718633209      3.191343131      -0.5570423092
C      2.9136420061      -0.0076910058      3.3863363621
C      -1.1402785942      1.9048890958      2.1977920537
C      3.7945321162      2.0966083712      1.3595851653
C      -1.1115447239      -2.1585632982      1.6932393372
C      -0.6480028372      -3.6222337588      -2.0521111114
C      0.2133943902      -2.1698252263      2.1981486689
C      0.4224499587      -3.0157740665      -2.7426657425
C      0.7801240212      -3.4497518746      1.9043478525
C      0.0836188184      -1.6476056673      -2.9716713318
C      -0.2111870514      -4.2072366636      1.1751815191
C      -1.2311879375      -1.4318689226      -2.4187147108
C      -1.3688306894      -3.3723316612      0.9943995301
C      -1.645580843      -2.6411839778      -1.7637748571
C      -1.8780863479      -0.1876577548      -2.630078688
C      0.0350460808      -5.5742630958      0.8709586126
C      -1.2008064601      0.8129160358      -3.291705347
C      1.2144583958      -6.1512324125      1.2909433769
C      0.1368133272      0.6303388539      -3.7522568368
C      2.2109686036      -5.389052541      1.9673873497
C      0.7762736304      -0.5811743471      -3.6054654202
C      2.0178274642      -4.0548857796      2.2551964515
Si      -1.3291679627      1.6388543178      0.3283963264
Si      3.8884215698      0.2360662104      1.7404513845
Zr      0.3565177392      -2.0561776721      -0.336914307
C      -2.8997935706      -2.8485246848      -0.9572288478
C      -2.631771941      -3.7548113952      0.2639758358
H      6.4410627796      -0.1122385785      1.7139422856
H      -3.7581945007      1.9938760616      0.6885806034
H      5.8287115049      0.2219021385      3.3648879567
H      -3.4724984121      1.6244177141      -1.0284138913
H      5.5937621521      -1.3809693596      2.6236847743
H      -3.4693768951      0.3092813365      0.1820748513
H      4.6945443866      2.6339651357      1.7095103975
H      -1.7204576601      2.7811439483      2.5433816481
H      3.6770357254      2.2885551386      0.2802121848
H      -1.487924047      1.0225756347      2.7663948055
H      2.9150669823      2.5277729312      1.8717940487
H      -0.078247028      2.067637879      2.4574059911
H      3.4276844103      0.49883213      4.2264930505
H      -1.2987864013      4.0803967746      -0.2463033099
H      1.8910861975      0.4034555746      3.3015580574
H      0.3434203064      3.3717410243      -0.3096645184
H      2.8284151018      -1.0774580032      3.6561393571
H      -0.7955930148      3.0909757933      -1.6526857119
H      -2.542958054      -4.8008867371      -0.0732406105
H      -3.2616276113      -1.8656550907      -0.6095388803
H      -3.5016681163      -3.7271331602      0.9447968137
H      -3.715043071      -3.2792741487      -1.5702038475
H      -0.6817359673      -4.6687860321      -1.7528424066
H      -1.8174773113      -1.3382040217      1.809158172
H      1.3217226226      -3.5068890143      -3.0947927132
H      0.6899146655      -1.3754927593      2.7631037177
H      2.7796793418      -3.4722034732      2.7795107212
H      3.1424330453      -5.8794172943      2.2638393241
H      1.4037489161      -7.2084939012      1.0852103305
H      -0.7198257149      -6.1705195915      0.3508109032
H      1.7902396391      -0.7343143806      -3.983031177
H      0.6483985779      1.4610231256      -4.2464404692
H      -1.6978875435      1.7697298451      -3.4757208652
H      -2.9040136394      -0.0429569654      -2.2926406262
N      4.3857251347      -0.6517830158      -0.0686281192
C      3.1429136649      -1.1215610959      -0.283346329
C      7.058344384      -1.4510015764      -1.3519713651
C      4.7791230265      0.1251882509      -2.880676734
N      2.6461962693      -2.2041864134      -0.8940104558
H      7.8279802787      -1.0594401198      -2.0436318174
H      7.5321859779      -1.5726905978      -0.360572174
H      6.7631461765      -2.4510011472      -1.7032980444
H      4.0164537713      -0.6323166917      -3.1193605093
H      4.2637440939      1.1015675306      -2.8200608507
H      5.4963735518      0.1712091622      -3.7205103454
C      2.6257049075      -5.145715702      -1.5979669263
C      4.9723899496      -3.9208048532      -0.0935613269
H      3.2354613219      -6.0120368098      -1.2830697152
H      1.7269788175      -5.1409628634      -0.9663246165
H      2.3175463456      -5.3263536716      -2.6423677783
H      5.7738879276      -4.5686263178      -0.4937212444
H      5.4284965159      -2.999653057      0.2980327487
H      4.4946720434      -4.4497559546      0.7483220169
C      6.4509312781      1.4232732731      -0.7176766753
H      7.2200366863      1.6732256166      -1.4730758398
H      5.7260454709      2.2529840069      -0.6888899375
H      6.9516380006      1.37600049      0.2636262247
C      4.4280202509      -3.3264435683      -3.1305493596
H      3.6419385664      -3.0811538856      -3.8684988119
H      5.2007631821      -2.5483894105      -3.1943806461
H      4.8872398012      -4.2834887289      -3.4436857622
Si      3.6682705889      -3.5785166746      -1.4147837065
Si      5.6401274102      -0.2057481818      -1.2258960522
95
C36H52N2Si4Zr --> EBIZr_TMS_Int3_CTMS_Int1 @ B3LYP/GD3BJ/def2svpp
C      0.0512569087      0.3480127801      0.0007060281
C      2.5521692245      -0.1341907288      0.0970898612
C      1.3604495619      0.361908989      0.090945243
C      -2.9468202605      0.8990347811      0.7433376633
C      7.3982474013      -0.6242748738      1.2263423522
C      -1.0722235073      3.2282957577      -0.0021970792
C      4.851627911      -2.0016853395      2.2295274824
C      -0.6632896518      1.673435158      2.613443116
C      4.9919745793      1.0351585497      2.2292834376
C      -0.5445467332      -2.163339955      1.3844103735
C      -0.4102825285      -3.0200747881      -2.5847688549
C      0.8216879479      -2.3926924567      1.7097823102
C      0.6652812006      -2.3860767487      -3.2429414079
C      1.1967897934      -3.6528379777      1.1381293151
C      0.3671969472      -0.9874620442      -3.3218805694
C      0.0644427133      -4.1408612123      0.3906160892
C      -0.9025125703      -0.7766745083      -2.6754908466
C      -0.9980702076      -3.1731389049      0.4926972679
C      -1.3406589945      -2.0364194495      -2.1316659982
C      -1.4893217189      0.5141714312      -2.6956031617
C      0.1020762753      -5.4414219811      -0.1808451734
C      -0.808725409      1.5491542338      -3.2992066487
C      1.2182102121      -6.2272649694      0.0116645305
C      0.4714656191      1.3516911351      -3.8919733567
C      2.348175067      -5.7344739381      0.7233875146
C      1.0550439998      0.1032041805      -3.9137467564
C      2.3566334743      -4.4656037097      1.2618734143
Si      -1.1535867574      1.511457302      0.7867134143
Si      5.5136843516      -0.5155713267      1.2882061037
Zr      0.7251567734      -1.7387507926      -0.7235248962
C      -2.5756723466      -2.264215788      -1.2999340214
C      -2.346983506      -3.3001597801      -0.1741571376
H      7.8724660466      0.2665471086      0.7806471536
H      -3.5741665004      1.5815353019      1.3465515641
H      7.7854683275      -0.7210694416      2.2577138575
H      -3.3677151825      0.8796668623      -0.2760205676
H      7.7303662642      -1.5102360979      0.6566062159
H      -3.0545431829      -0.1123386509      1.1741700866
H      5.4083241531      1.9579188872      1.7925837381
H      -1.319674477      2.3826955141      3.151973689
H      3.8911920362      1.1235335513      2.2290919242
H      -0.7172282798      0.6993629222      3.1339286168
H      5.3328397886      0.9719708645      3.2801134633
H      0.3776708192      2.0356230177      2.6991813506
H      5.2050919222      -1.9656604773      3.2764484514
H      -1.6779175969      3.9556495683      0.5704433705
H      3.7501852251      -1.9879530627      2.2416520988
H      -0.028739661      3.5913129936      -0.0239897594
H      5.1882024228      -2.9512585294      1.7838116257
H      -1.4408003081      3.2115073225      -1.0414599547
H      -2.4307333689      -4.3165987878      -0.5932316278
H      -2.8665454182      -1.3041737422      -0.8487147888
H      -3.157940834      -3.212158391      0.5708291281
H      -3.4325161467      -2.5837809003      -1.9250157774
H      -0.4845270511      -4.0916048623      -2.4103196996
H      -1.1455292838      -1.3383613902      1.7552858385
H      1.5212351377      -2.8765380518      -3.694468847
H      1.4279771245      -1.7765711353      2.3702836816
H      3.2182842238      -4.104525013      1.8221658194
H      3.2245490399      -6.3780968166      0.8425734475
H      1.2468529316      -7.2401672506      -0.3998087669
H      -0.7636200136      -5.8334956435      -0.7217422357
H      2.0182568036      -0.0574734266      -4.4007217007
H      0.9833657419      2.2005991099      -4.3541884519
H      -1.2581806151      2.5458055031      -3.332904059
H      -2.4707593207      0.6801381833      -2.2484462492
N      4.9018233985      -0.554015174      -0.3926132415
C      3.5256025808      -0.8829764392      -0.5296004916
C      7.2278931004      -0.2869620574      -2.3000858281
C      4.3571971496      0.8010126543      -2.9733847322
N      3.0520927741      -1.9611721681      -1.185048875
H      7.5215335193      0.1891921751      -3.2541606825
H      8.0609909657      -0.1487178592      -1.5894880049
H      7.1199810961      -1.3694875211      -2.477784761
H      3.9785625408      -0.1298965775      -3.4146456623
H      3.4921685954      1.3407622735      -2.5498509756
H      4.7896995504      1.419243989      -3.7815211351
C      2.9147971469      -4.6912497389      -2.4053178197
C      5.4768963838      -3.8137157237      -0.973011023
H      3.4286900307      -5.6273516843      -2.1253553701
H      1.9580062981      -4.6779187522      -1.8668855866
H      2.6984553811      -4.7466379196      -3.4872653549
H      6.0383071833      -4.5755374094      -1.5461722269
H      6.165859094      -2.9961620853      -0.7090100185
H      5.1235725474      -4.2865751166      -0.0405942386
C      6.0955446307      2.1934119083      -0.9360949646
H      6.5040888337      2.8182632437      -1.7530139742
H      5.2044618056      2.7056833762      -0.5322613803
H      6.8584512359      2.1527894635      -0.1402236405
C      4.6615868473      -2.6412746696      -3.6953074193
H      3.8339081688      -2.2884371395      -4.3374096664
H      5.4241413531      -1.8500356267      -3.6621980817
H      5.1134229615      -3.5195216055      -4.1949348149
Si      4.0148045763      -3.2036770518      -2.0024166845
Si      5.6403779628      0.4959449214      -1.6362205902
95
C36H52N2Si4Zr --> EBIZr_TMS_Int3_NTMS_TS1_2 @ B3LYP/GD3BJ/def2svpp
C      -0.0067594535      -0.5715850848      -0.0260937604
C      2.4424244684      -1.3246008868      0.540827118
C      1.2224407744      -0.8185564277      0.2665819747
C      -2.6524277596      1.1511485534      -0.0716406798
C      4.6906443136      -2.2445989463      2.4772985322
C      0.0185967083      2.3006404965      -1.264808271
C      2.1964028667      -0.8351250782      3.6382704504
C      -0.2857569094      1.7864336914      1.7260560232
C      4.1448219728      0.7921327685      2.0351279343
C      -1.529449763      -3.0176731584      1.6604436202
C      -0.9978907264      -4.5104749549      -2.0318227991
C      -0.2144642686      -2.9078044025      2.17689042
C      0.0155646803      -3.8896992269      -2.7841980594
C      0.4597655654      -4.1401780008      1.9245385737
C      -0.3644534998      -2.5290724707      -2.9947735126
C      -0.4566733467      -4.9919140331      1.196414998
C      -1.6411642466      -2.3290558219      -2.3441070989
C      -1.6918508774      -4.2770347181      1.0285661011
C      -2.0068014335      -3.553829232      -1.6943108287
C      -2.3105739215      -1.0841871901      -2.4839459623
C      -0.0566831567      -6.3133073054      0.8424616951
C      -1.7198089683      -0.092384155      -3.2354734125
C      1.1925529578      -6.7547359076      1.2111848441
C      -0.4411607935      -0.2755411375      -3.8398319881
C      2.1001425882      -5.9085172212      1.9176371538
C      0.2397929944      -1.4661751411      -3.718278614
C      1.7548572038      -4.623379046      2.2621998887
Si      -0.7608659149      1.14116939      0.005415008
Si      3.3666451211      -0.9318496957      2.1541399305
Zr      0.0146772211      -2.9134326173      -0.361402741
C      -3.2465678631      -3.8227102988      -0.8859274303
C      -2.9212211032      -4.7512142428      0.3003911819
H      5.0535219609      -2.6881551479      1.5354814333
H      -3.0332727978      1.9995079897      0.5267715663
H      5.5541986287      -1.8031932923      3.0065857406
H      -3.048349371      1.2592874793      -1.0933543779
H      4.3007100553      -3.0617549351      3.1088366441
H      -3.0690555761      0.2231652564      0.3603138504
H      4.6048735772      1.0531710388      3.0068847891
H      -0.673213403      2.80902668      1.8927938752
H      4.9228546381      0.8742674585      1.2608505066
H      -0.6896428939      1.1347268924      2.5222562774
H      3.3683271955      1.5480909045      1.8155991968
H      0.8134899226      1.812605627      1.8391930944
H      2.7366332781      -0.3616890571      4.4791626487
H      -0.3045808545      3.34396027      -1.0892078364
H      1.3083954261      -0.2147903262      3.424215646
H      1.1198325697      2.26335793      -1.1746901692
H      1.8576411767      -1.826394949      3.9822402175
H      -0.2406955838      2.0257323737      -2.2991124708
H      -2.754661323      -5.776866302      -0.0678576071
H      -3.644616868      -2.8659657504      -0.50404271
H      -3.786642268      -4.8078018999      0.9850435926
H      -4.0476520995      -4.2637102534      -1.5101149503
H      -0.990055045      -5.5569465127      -1.7307871045
H      -2.2873798872      -2.2349859736      1.713558015
H      0.9234751946      -4.3596747258      -3.1432461294
H      0.1819561415      -2.0502889406      2.7063403896
H      2.450263677      -3.9822646231      2.8041507859
H      3.0891568728      -6.2937321523      2.1811545724
H      1.5073430377      -7.7687422806      0.9505883798
H      -0.7460958276      -6.976245033      0.3123884025
H      1.2105721504      -1.6153670589      -4.1944602443
H      -0.0029313334      0.5447515985      -4.415297112
H      -2.2375771047      0.8607647136      -3.3744790005
H      -3.2917671334      -0.9344160258      -2.0292034747
N      4.1770625821      -2.4474628459      -0.959698428
C      2.9290828633      -2.3026868289      -0.4693640551
C      6.055542602      -1.4238609531      -3.0975185006
C      4.3025803544      0.469747575      -1.5624428401
N      2.094370163      -3.2198991244      -0.9209041824
H      6.734242541      -0.5765362143      -3.3119618097
H      6.6465300462      -2.3514678888      -3.1671876767
H      5.2885761647      -1.4482953552      -3.8893465305
H      3.5619230914      0.3502290732      -2.3752977231
H      3.7469084104      0.7562948743      -0.6578264288
H      4.9745896939      1.3045867596      -1.835908115
C      2.9247921149      -5.8394456674      -1.6035737086
C      5.5512910423      -4.7635431314      -1.7229159517
H      3.2003385541      -6.2324703682      -0.6098058508
H      1.823926992      -5.8308363979      -1.6514745535
H      3.3161566551      -6.5518469933      -2.3557247617
H      5.7230777229      -5.6413883031      -2.374828313
H      6.3225898695      -4.0098376962      -1.9554299658
H      5.7311728663      -5.0953430456      -0.68114719
C      6.7227183341      -0.993924156      -0.1735510482
H      7.4442784696      -0.2305969258      -0.5198786143
H      6.4087502434      -0.725744049      0.8472268029
H      7.2559833663      -1.9605771698      -0.1145783164
C      3.4551624131      -3.5964520969      -3.6924566531
H      2.7306787905      -4.2521248915      -4.2068751973
H      3.0820212475      -2.5606897071      -3.7573652658
H      4.4006092287      -3.6494587439      -4.2594131222
Si      3.7355882532      -4.1206585013      -1.8819361766
Si      5.2891568497      -1.1375904079      -1.3947493412
95
C36H52N2Si4Zr --> EBIZr_TMS_Int3_NTMS_Int1 @ B3LYP/GD3BJ/def2svpp
C      0.6481911464      -0.2687270576      0.0043656825
C      3.056452281      -1.1921316234      0.4760707842
C      1.8707816901      -0.5853242537      0.2711906664
C      -2.0128977287      1.4324887654      0.0453671401
C      5.3357362199      -2.3383001263      2.2425872743
C      0.7461892621      2.8238037806      -0.4425130372
C      2.7391712053      -1.3917960515      3.6117395749
C      0.0808194078      1.5458527023      2.2531191864
C      4.5700073293      0.6646224927      2.4165432773
C      -0.9958162931      -2.9349147425      1.0963838434
C      -0.1550554044      -3.7351504651      -2.7875412854
C      0.2662602765      -2.9944955939      1.7363848992
C      0.962034453      -3.0636559638      -3.3083731425
C      0.929001616      -4.1783693361      1.2908645501
C      0.6839784883      -1.6644140215      -3.2839044544
C      0.0652833376      -4.8145190744      0.3171137026
C      -0.6517861616      -1.4948616919      -2.7491133933
C      -1.1298856715      -4.0236160397      0.1951619373
C      -1.1475076827      -2.7871806147      -2.3755509293
C      -1.2270193071      -0.1972047693      -2.7156118508
C      0.4779879483      -6.03566352      -0.2912805805
C      -0.4842570968      0.8748414034      -3.1603198328
C      1.6788578155      -6.5981745933      0.0792165702
C      0.8554920972      0.7145386857      -3.6240688359
C      2.5204465847      -5.9757121765      1.049114572
C      1.4409946625      -0.53101037      -3.6854211697
C      2.1692042392      -4.7835248147      1.6378412647
Si      -0.149663965      1.3752567618      0.3757760064
Si      3.9180308253      -1.0968211257      2.1605309088
Zr      0.719612287      -2.5025413402      -0.7273908929
C      -2.4686178527      -3.1200086885      -1.7362778889
C      -2.2991140238      -4.2718313203      -0.7233806415
H      6.0721674776      -2.1581824858      1.4426706005
H      -2.4872654618      2.1271514765      0.763275831
H      5.8495573357      -2.2695400662      3.2192002113
H      -2.2626237857      1.7813812525      -0.9693973593
H      4.9641199553      -3.3707005153      2.122191891
H      -2.4721091112      0.4374246958      0.1882740722
H      5.0423851237      0.7523906702      3.4130091096
H      -0.361829436      2.4854505555      2.6337122005
H      5.3133991494      0.9675882095      1.6627274166
H      -0.3918922075      0.7029924149      2.7900828228
H      3.7341201475      1.3874046939      2.3747924135
H      1.1562899578      1.5433339391      2.5089045745
H      3.2576455196      -1.1142496623      4.5484988204
H      0.343711902      3.7886638582      -0.0806918767
H      1.836469877      -0.7602115476      3.5336874846
H      1.8227448745      2.7864345036      -0.1968554663
H      2.4217180182      -2.4431386371      3.7081475736
H      0.6562177424      2.7996661697      -1.5405012218
H      -2.1414143585      -5.2186290847      -1.2657631899
H      -2.8532623798      -2.2265776113      -1.2126179214
H      -3.2305087492      -4.4032254259      -0.1433855969
H      -3.2327528905      -3.3880001164      -2.4918974832
H      -0.233095507      -4.815860053      -2.6857972986
H      -1.7348579878      -2.1472525278      1.2477920783
H      1.8939143233      -3.5208697117      -3.6265707513
H      0.6341843711      -2.2840208727      2.4670525271
H      2.8196979618      -4.3109215925      2.3764027807
H      3.4654238115      -6.4550349905      1.317024614
H      1.9972629112      -7.5426876527      -0.3714064254
H      -0.1691803399      -6.5375136691      -1.0159008217
H      2.4625701566      -0.6622007913      -4.0524202085
H      1.4175625767      1.597879769      -3.9405267758
H      -0.9272071514      1.8746697247      -3.1592534621
H      -2.2519980727      -0.0626419714      -2.3657632843
N      4.929173787      -1.8410808814      -1.0881642859
C      3.5885909248      -2.0012001471      -0.6867806
C      6.0055958678      -0.1399162184      -3.3211756096
C      4.241892879      1.1217731102      -1.2588149477
N      2.8021335345      -2.8580847052      -1.2297556781
H      6.3821305922      0.8721336512      -3.5617077418
H      6.7803496158      -0.8630917667      -3.6238070312
H      5.1104643226      -0.3219764518      -3.9435263011
H      3.3021574243      0.8484476567      -1.7697214726
H      3.9957555893      1.341336374      -0.2105316005
H      4.6259858139      2.049950895      -1.7237292847
C      5.2772613098      -4.8348050569      -0.7489647332
C      7.5465681386      -3.0941125647      -1.7300291339
H      5.5599897957      -4.679390681      0.3065744001
H      4.2041913743      -5.0717749346      -0.7882709719
H      5.8515543416      -5.6997789213      -1.1314916367
H      8.0252883691      -4.0278120979      -2.0802741783
H      7.929075489      -2.274879148      -2.3615108826
H      7.8877280988      -2.9144648432      -0.6944879849
C      7.098977958      0.1893875449      -0.4705558397
H      7.3715851986      1.2536972723      -0.5973490152
H      6.9450738627      0.0053710412      0.6059875501
H      7.9611259253      -0.4191235102      -0.7916355817
C      5.1456761986      -3.6392231019      -3.5813380351
H      5.6857510146      -4.5134545223      -3.9913135548
H      4.0641585848      -3.8498331282      -3.609592155
H      5.3489192649      -2.7766538294      -4.2382312378
Si      5.6658796763      -3.3228944883      -1.7957425373
Si      5.5557139086      -0.2136496123      -1.4826797036
95
C36H52N2Si4Zr --> EBIZr_TMS_Int3_NTMS_Int1_TSflip @ B3LYP/GD3BJ/def2svpp
C       -1.1080036376       -0.4436283275       -0.1370767091
C       1.4903699164       -0.8797960653       0.0785492565
C       0.144200924       -0.6081605033       0.0199924873
C       -4.0117484224       0.7801069914       0.1414262671
C       4.3393795563       -0.5740156046       1.3214560386
C       -1.6152151639       2.5048762919       -0.9138099985
C       1.7894076648       -0.3447692143       3.0390414773
C       -1.7164983566       1.5234503599       1.9859751628
C       2.4995465937       1.8840142231       1.0449754044
C       -2.5767265921       -3.0525689516       1.3383356958
C       -2.2628393834       -4.2636468054       -2.5364272974
C       -1.2271785048       -2.9767628141       1.7795939236
C       -1.2671136541       -3.5673729402       -3.2632174949
C       -0.5672902603       -4.1642893185       1.3606658848
C       -1.6701702982       -2.206579953       -3.350652453
C       -1.5198356535       -4.95090161       0.6013135902
C       -2.9376161665       -2.0801717452       -2.6514722833
C       -2.7755782366       -4.2469492833       0.5963813314
C       -3.2872105309       -3.3633832493       -2.120325892
C       -3.6168735886       -0.8297497437       -2.664664712
C       -1.113838669       -6.2089623193       0.0628994282
C       -3.0370732655       0.2412498711       -3.3060265224
C       0.1718688996       -6.6481495483       0.2815051808
C       -1.7614830391       0.1309327399       -3.9389890471
C       1.106213356       -5.8697906038       1.0317577614
C       -1.0830842149       -1.0664038788       -3.9659146653
C       0.7555343991       -4.6499651964       1.5580822922
Si       -2.1409353303       1.0703910777       0.194397508
Si       2.5484632429       0.0112498111       1.3379454912
Zr       -1.1730815804       -2.7771525967       -0.7811282008
C       -4.4537012433       -3.6952989558       -1.2275224592
C       -4.0419996499       -4.6732514138       -0.1035465218
H       4.7914467649       -0.4840623677       0.3205643041
H       -4.4888774047       1.3695301153       0.9461360358
H       4.9332882161       0.0305843948       2.0322101036
H       -4.4635429961       1.0914402199       -0.8134085299
H       4.41287369       -1.63084144       1.625157416
H       -4.2646216646       -0.2818427827       0.3079405303
H       2.9727027709       2.4328691327       1.8806575361
H       -2.2842972754       2.4138829537       2.3156581588
H       3.031619315       2.1603481439       0.116848342
H       -1.9566639507       0.6915152633       2.6731216634
H       1.4579697316       2.2428150006       0.9499316271
H       -0.6396383486       1.7445631032       2.0918117026
H       2.3193450132       0.1934048298       3.8469038842
H       -2.1598146355       3.4310683717       -0.6502587809
H       0.7274530864       -0.0405654898       3.069537462
H       -0.5334513886       2.6943872602       -0.7882990133
H       1.8349221708       -1.4270017639       3.261563688
H       -1.7938027368       2.2830206073       -1.9781392532
H       -3.8926667961       -5.6782200856       -0.5318701488
H       -4.8364550715       -2.7628317139       -0.7750898201
H       -4.8700059247       -4.7715757915       0.6216573242
H       -5.2983131712       -4.1254762977       -1.8002098646
H       -2.2322313667       -5.3299423138       -2.3180060632
H       -3.3381068613       -2.2932674351       1.5226419013
H       -0.3452346041       -3.9908613795       -3.6558736392
H       -0.7834334565       -2.1696410903       2.3585533833
H       1.46488653       -4.05261565       2.1353962951
H       2.1183384832       -6.2541617133       1.1792534712
H       0.4902790881       -7.6137425969       -0.1216967398
H       -1.8247370766       -6.828069741       -0.4910693491
H       -0.1167907129       -1.1574456834       -4.4675544849
H       -1.3264315295       1.0135265897       -4.4164486778
H       -3.5625340147       1.2000821497       -3.337262486
H       -4.6009352163       -0.7390100763       -2.2016325403
N       3.0838028351       -2.0837287437       -1.4162946639
C       1.7841963785       -1.9513674411       -0.8499729332
C       3.0677341705       -1.8366654528       -4.3962151633
C       2.1553240103       0.4988177197       -2.6817316617
N       0.7853543308       -2.7169570141       -1.2257624253
H       3.1268151291       -1.1382565558       -5.2517146926
H       3.7846390579       -2.6553461533       -4.5801533215
H       2.054691538       -2.2783204009       -4.3791220875
H       1.1067554573       0.1585160938       -2.64974176
H       2.3215173937       1.1448383077       -1.8049356417
H       2.2904397722       1.1139475089       -3.5920802166
C       4.1607072767       -4.1579422007       0.4349378217
C       5.5120812189       -3.658980682       -2.2201968346
H       5.0621862458       -3.6344120765       0.7985771527
H       3.3186196035       -3.8761847647       1.0852380128
H       4.3307552316       -5.2447265462       0.5430446095
H       5.9602921175       -4.6669451708       -2.1345948108
H       5.4690113243       -3.4097225754       -3.2937319802
H       6.1977743162       -2.9489306668       -1.7260924237
C       5.1191299363       -0.2211927019       -2.7126093384
H       5.2316832146       0.5168140499       -3.5289980944
H       5.3021341102       0.3053424681       -1.7586471241
H       5.9061122972       -0.9820174985       -2.8379496379
C       2.7598381768       -5.0193113097       -2.1979353756
H       3.2819415804       -5.9953036418       -2.2062938446
H       1.7983217145       -5.1287593112       -1.6715256535
H       2.5395383369       -4.7345346789       -3.242206466
Si       3.8255990774       -3.7038732752       -1.3673372424
Si       3.3735870795       -0.9376394335       -2.7583035656
95
C36H52N2Si4Zr --> EBIZr_TMS_Int3_NTMS_Int1_Intflip @ B3LYP/GD3BJ/def2svpp
C       -0.8089848916       -0.2732245705       -0.0092043922
C       1.7562558886       -0.354950772       -0.6632419558
C       0.4170167278       -0.2395232851       -0.3371546075
C       -3.6907120844       0.6732597666       0.7819377174
C       4.2743589302       0.7631692625       -2.1087032704
C       -1.2515837628       2.5281070336       0.9511707425
C       3.4669936464       1.896734994       0.6548509611
C       -1.5741387798       0.2133738399       2.9544711096
C       1.7456942991       2.4700529446       -1.7957135387
C       -2.6382565223       -3.0584519867       1.0789685152
C       -1.8828649614       -3.6587501263       -2.8861102043
C       -1.3449070522       -3.0898743893       1.679296203
C       -0.8111689157       -2.8566603188       -3.3591123057
C       -0.6723680586       -4.245130424       1.1935667043
C       -1.2024088623       -1.4917882145       -3.2284456254
C       -1.5437602635       -4.880929881       0.2255888691
C       -2.5321785093       -1.4740139491       -2.6476214741
C       -2.7757160298       -4.1402453923       0.1737277331
C       -2.9403604148       -2.8282386362       -2.4155732442
C       -3.2005096685       -0.2306788244       -2.4548092162
C       -1.0987130563       -6.0574289391       -0.4482285813
C       -2.5525097636       0.9333102699       -2.7936331704
C       0.1466737641       -6.5661521223       -0.1564870202
C       -1.2274563305       0.9181914463       -3.3265576844
C       1.0006316501       -5.9377992875       0.8001247059
C       -0.5562734844       -0.2625672853       -3.543286326
C       0.6127293326       -4.7960283847       1.4596267688
Si       -1.8394259286       0.7436529632       1.1562301175
Si       2.8204541452       1.1508564234       -0.9661422642
Zr       -0.9489520711       -2.5521121458       -0.817365957
C       -4.206715191       -3.2810376182       -1.7394855675
C       -3.9456643761       -4.4240542995       -0.732277998
H       3.9093211137       0.5124120653       -3.1201125346
H       -4.2550515853       1.096103018       1.6340851071
H       4.9376257313       1.6440787227       -2.194136336
H       -3.935397065       1.2650663685       -0.1152446842
H       4.8684747225       -0.0899519351       -1.7462303557
H       -4.0529148742       -0.355109758       0.61258671
H       2.2915187355       3.4289347767       -1.8695477881
H       -1.9385601282       1.0073563101       3.6333954942
H       1.4663528135       2.1555362935       -2.816301086
H       -2.1236035792       -0.7106727761       3.2042201503
H       0.8122168223       2.6501057205       -1.2343244492
H       -0.5032135881       0.0464135115       3.1679193132
H       3.9927839369       2.851254809       0.4640403445
H       -1.8194228183       3.216942246       1.6040226125
H       2.627746955       2.104874522       1.3445654389
H       -0.1794796149       2.6178595821       1.2047777447
H       4.1692041818       1.2253615368       1.1781485299
H       -1.3790045671       2.8587311923       -0.0949796452
H       -3.7498539071       -5.3579950708       -1.2850392574
H       -4.6512224799       -2.4225154044       -1.2058155587
H       -4.8624092176       -4.6071519216       -0.1427516229
H       -4.9638417998       -3.6064120511       -2.4788147797
H       -1.881160187       -4.7482773733       -2.8742277941
H       -3.4033591187       -2.3084410954       1.2810126616
H       0.127835944       -3.2236045516       -3.766636997
H       -0.9597120207       -2.3985569082       2.423961727
H       1.2734461929       -4.311261026       2.182003263
H       1.9826238395       -6.3754356314       0.9991699854
H       0.4952646078       -7.4703558774       -0.6638069451
H       -1.7494307835       -6.5616263431       -1.1680718284
H       0.455980485       -0.2667173162       -3.9545511179
H       -0.7457506878       1.868751334       -3.5682341963
H       -3.055724896       1.8951767811       -2.655669916
H       -4.217366367       -0.211637249       -2.0566356365
N       3.3771778627       -2.2484260076       -0.8471078364
C       2.0519266402       -1.7554735584       -0.7976411249
C       3.021336743       -5.0003542487       -2.119583311
C       3.0207011146       -2.3980286058       -3.7795286714
N       1.0201364599       -2.5735159841       -0.8590274759
H       3.1918236151       -5.580605418       -3.0461668787
H       3.4744405116       -5.5550095174       -1.2797296624
H       1.9371219183       -4.9355854399       -1.9261953172
H       2.0130690358       -2.008238592       -3.5614475005
H       3.6532717029       -1.5471345985       -4.0859052496
H       2.9441020375       -3.0938704001       -4.6349408848
C       3.126589632       -1.6657480271       2.0641637144
C       5.8732848975       -1.379747188       0.6514165485
H       2.968743724       -0.579073956       1.9835490715
H       2.1337103151       -2.1463504522       2.0156350031
H       3.5714022562       -1.8821043228       3.053356251
H       6.4124594101       -1.4933751568       1.6105799475
H       6.5338251352       -1.7500750869       -0.151747456
H       5.7086472854       -0.3021814299       0.4816395583
C       5.6183601012       -3.3546137949       -2.4578283524
H       5.8651131448       -3.9255607904       -3.3724208266
H       6.0529559609       -2.3446506711       -2.564006147
H       6.1194767274       -3.8561301551       -1.6120085305
C       4.6274666736       -4.1439514522       1.1122920666
H       5.1197671285       -4.2155209519       2.1001719831
H       3.6919969195       -4.7284346415       1.1490726568
H       5.2948028016       -4.6203992266       0.3734893383
Si       4.2472977574       -2.3366568366       0.7037747366
Si       3.7414748861       -3.2643856319       -2.2647522477
95
C36H52N2Si4Zr --> EBIZr_TMS_Int3_NTMS_Int1_Intflip_TSEBIflip @ B3LYP/GD3BJ/def2svpp
C       -1.050883635       0.2313039338       -0.0000240212
C       1.5099531861       0.0546342326       -0.6485029055
C       0.1764114885       0.2185464021       -0.3244973129
C       -3.891712697       1.282268112       0.7975480674
C       4.0776417661       1.0846897763       -2.0825744438
C       -1.3918690233       3.0533556163       0.9420536655
C       3.2494133003       2.2905541746       0.6361111251
C       -1.7646170906       0.764531321       2.9629267935
C       1.5613065041       2.8395010707       -1.8542480518
C       -2.8550725804       -2.3681572588       1.2519712861
C       -2.0198590178       -3.2499429675       -2.8381826638
C       -1.5396223048       -2.5614493067       1.7656436593
C       -0.9890972838       -2.3765429131       -3.2694716675
C       -1.0495015183       -3.7860472033       1.2332547838
C       -1.4745709394       -1.0428578683       -3.1440638168
C       -2.056191027       -4.3035713479       0.3276269797
C       -2.8198717948       -1.1155821678       -2.6009825363
C       -3.18418667       -3.4119093946       0.3523046345
C       -3.1489567243       -2.4989162277       -2.4026327267
C       -3.5641754816       0.0853598295       -2.4120913185
C       -1.8160051167       -5.5294332621       -0.3604779393
C       -2.9825384564       1.2890894766       -2.7353297531
C       -0.6240983379       -6.188775258       -0.1574331593
C       -1.6470299746       1.3609365908       -3.2371075256
C       0.3745254624       -5.6648346359       0.7198522999
C       -0.8992356789       0.2251873215       -3.4398479878
C       0.178967764       -4.4862095557       1.399750045
Si       -2.0377335806       1.2909875428       1.1650877796
Si       2.6100227096       1.5276197145       -0.979433987
Zr       -1.2396326559       -2.068485326       -0.7383173418
C       -4.4557849731       -3.0532948933       -1.8989360154
C       -4.4669795781       -3.5736107878       -0.4172512604
H       3.7318220249       0.7926406167       -3.0891801401
H       -4.4374873571       1.7591451091       1.6331600872
H       4.7482372194       1.957521028       -2.1911147987
H       -4.110737029       1.8501485777       -0.1215463727
H       4.658610481       0.2445283955       -1.6705949131
H       -4.2982089091       0.2657300611       0.6620344594
H       2.1323070228       3.777185295       -1.9863531515
H       -2.1360914897       1.5533842588       3.6439895047
H       1.2477274927       2.4854496097       -2.8523275437
H       -2.2953640138       -0.168882293       3.2170772218
H       0.6468204036       3.0742981095       -1.2815891647
H       -0.6896683142       0.6139950255       3.1688929452
H       3.8085413401       3.2246635536       0.4393144785
H       -1.9290559999       3.7652881827       1.5960542198
H       2.4061040346       2.5355146307       1.3085362707
H       -0.3147959681       3.1077868185       1.1844023124
H       3.9214904601       1.60497348       1.1813115053
H       -1.5185343459       3.3825234071       -0.1046618747
H       -4.7432442031       -4.6421360363       -0.4136616518
H       -5.2252894783       -2.2717698719       -2.0069491346
H       -5.2672196201       -3.0544007634       0.1357755712
H       -4.7677135526       -3.8734511691       -2.5683902416
H       -1.9550315233       -4.337958066       -2.8391380365
H       -3.5166547778       -1.5416297668       1.5083770258
H       -0.0144417408       -2.675943784       -3.6455843071
H       -1.020471944       -1.9218374815       2.4752053774
H       0.9478415428       -4.0822018614       2.0620745735
H       1.3134702996       -6.2124832154       0.8399982373
H       -0.4306425924       -7.1321313909       -0.6764777797
H       -2.578709199       -5.944272655       -1.02575652
H       0.1232774636       0.2831515657       -3.8207983014
H       -1.2168355678       2.3409712184       -3.4597765469
H       -3.5469741185       2.2169056765       -2.6022356897
H       -4.5849488844       0.0439624253       -2.0234339497
N       3.0947337704       -1.8751301025       -0.7658958231
C       1.7760469382       -1.3571728001       -0.7212911178
C       2.6410131971       -4.5987085056       -2.059739509
C       2.7754022695       -1.9856379065       -3.7061261846
N       0.7334816943       -2.1590016277       -0.7305190183
H       2.8037323937       -5.183052982       -2.9851817724
H       3.0557952639       -5.1735774381       -1.2136258047
H       1.557032799       -4.4908281974       -1.8846365243
H       1.8686406929       -1.409704293       -3.455952609
H       3.5250318847       -1.2759046924       -4.0969987977
H       2.5219368029       -2.6934430402       -4.5161734484
C       2.8057409747       -1.2935806213       2.1369179026
C       5.586853711       -1.1162876756       0.7786988814
H       2.6673127013       -0.2061933159       2.0269614314
H       1.8052306892       -1.7592094675       2.0904512108
H       3.2377787436       -1.4919033579       3.1353651016
H       6.1080015852       -1.2467592086       1.7455793504
H       6.2465938504       -1.5071045852       -0.0154023104
H       5.4580282197       -0.0337123272       0.6064888244
C       5.3108539904       -3.0664690731       -2.3488324092
H       5.5478181066       -3.641667755       -3.2633668042
H       5.7911718183       -2.0759164848       -2.4401146798
H       5.7742622947       -3.5953689535       -1.4980914417
C       4.2168425386       -3.8366705198       1.2081443554
H       4.6681103354       -3.9396793237       2.2126876922
H       3.2570016294       -4.3828151339       1.2025083103
H       4.890694058       -4.3331974529       0.4885007427
Si       3.9261465693       -2.0120250809       0.8007326245
Si       3.4373225808       -2.8934987591       -2.1847025299
95
C36H52N2Si4Zr --> EBIZr_TMS_Int3_NTMS_Int1_Intflip_Int1EBIflip @ B3LYP/GD3BJ/def2svpp
C       -0.6157069688       -0.1737570898       0.0016276721
C       1.7985635725       -0.2731715946       -1.0362431775
C       0.5599455247       -0.1170865114       -0.4927732113
C       -3.3003977929       0.20840247       1.4966234203
C       3.993680503       0.7873397427       -3.0189419297
C       -1.5457297902       2.5791994228       0.6220683439
C       3.2108055234       2.4355709063       -0.5122665728
C       -0.5907037441       0.760509332       2.9340578361
C       1.2355697773       2.1362913041       -2.8048577482
C       -2.4683420115       -3.2007959079       0.6637859109
C       -0.495989713       -3.0608168267       -3.2933164918
C       -1.425237083       -2.8409352451       1.5518059054
C       -0.3600458702       -1.6504645982       -3.31318523
C       -0.3774661376       -3.8065350495       1.4051004515
C       -1.6289655451       -1.0909118604       -2.9565016626
C       -0.768174242       -4.7133880745       0.3507643625
C       -2.5251236336       -2.186173459       -2.6588045677
C       -2.0693921253       -4.3145074333       -0.1230095827
C       -1.7947786502       -3.4172455643       -2.8359908712
C       -3.8626658898       -1.9052161083       -2.2629887925
C       0.0930494731       -5.7821306952       -0.0140794005
C       -4.2821029753       -0.5923292836       -2.1866398586
C       1.2895754307       -5.9277976186       0.6546319468
C       -3.3956855441       0.4838460628       -2.4759609669
C       1.6763569766       -5.0259617052       1.6872234724
C       -2.0884359173       0.2498592522       -2.8436474114
C       0.8629090259       -3.9806508454       2.0665024482
Si       -1.5231450439       0.8094040779       1.2891976339
Si       2.5907484931       1.2309651746       -1.8389261469
Zr       -0.6134828137       -2.3750993529       -0.8732474422
C       -2.3026828333       -4.8176697692       -2.6053820792
C       -2.8877895096       -5.002259281       -1.1866111228
H       3.6074323335       0.2378340283       -3.8948119759
H       -3.8972645051       0.9661984157       2.0372385187
H       4.4838213461       1.7085319885       -3.3853470478
H       -3.7642189581       0.0455718078       0.5075269283
H       4.7519069466       0.1543520437       -2.532165624
H       -3.3686528437       -0.7342503438       2.0657856737
H       1.6201374172       3.0837475788       -3.225781203
H       -1.0720882694       1.4096100214       3.6892948245
H       0.8612880672       1.5209068115       -3.6425581512
H       -0.5403959214       -0.2618537355       3.3494115686
H       0.378509826       2.3778669089       -2.1506829171
H       0.4484220176       1.108697152       2.7908949077
H       3.5860180285       3.3683393837       -0.9737681317
H       -2.0656499714       3.2692935548       1.3123446916
H       2.3834196158       2.7041976507       0.170775809
H       -0.5145323511       2.9494598       0.4743587062
H       4.0239837193       2.0112812843       0.1002503942
H       -2.05964759       2.614757116       -0.3553111296
H       -2.9759127914       -6.0814483324       -0.9625697275
H       -3.0644752967       -5.0901891294       -3.3609722763
H       -3.9130011952       -4.6005921772       -1.1494902747
H       -1.4597780293       -5.5145686604       -2.7507607259
H       0.2893330353       -3.7782868564       -3.531768282
H       -3.4139589642       -2.6700640027       0.5509671614
H       0.5284148851       -1.0915167685       -3.5971820432
H       -1.4495767947       -2.0450228656       2.2908429929
H       1.1638035336       -3.2898083303       2.8588671587
H       2.6363841688       -5.1776572437       2.1889001021
H       1.9618261324       -6.7487849107       0.3911381337
H       -0.1967042667       -6.4826482653       -0.8021734345
H       -1.4080898576       1.0758160116       -3.0553469585
H       -3.7614836756       1.5117629844       -2.3965318614
H       -5.314837467       -0.3707871707       -1.9016773634
H       -4.5602219723       -2.7189146357       -2.0534144306
N       3.6811752704       -1.8988537244       -0.9620157911
C       2.2774595304       -1.6633808947       -0.9232386498
C       3.8808231777       -4.9033726578       -1.5362244291
C       3.3388580927       -2.8617041528       -3.7548154922
N       1.4216994862       -2.6329343834       -0.7837775644
H       4.2158718786       -5.6393476632       -2.2916485017
H       4.3905694465       -5.1302978081       -0.5840095795
H       2.797585762       -5.0186919187       -1.3688463761
H       2.2505640378       -2.7894674159       -3.6041799765
H       3.6807639943       -1.9335727358       -4.243059759
H       3.5337165005       -3.7028093407       -4.4453427471
C       3.411837109       -0.6878041897       1.7571597982
C       6.0295689401       -0.3078789871       0.1311532875
H       3.0380615224       0.2981303501       1.4395436829
H       2.5344306561       -1.340424403       1.9137882403
H       3.9323923438       -0.567624577       2.725655658
H       6.5638677503       -0.0504412379       1.0649160759
H       6.7571531256       -0.7760325456       -0.5538878696
H       5.6893734543       0.6327214065       -0.3337762535
C       6.078786802       -2.9136933839       -2.3965160271
H       6.4176715761       -3.6284916775       -3.1696110457
H       6.3047476946       -1.8949951585       -2.7588382418
H       6.6846218483       -3.0975403265       -1.4924761494
C       5.2815333228       -3.039179359       1.307539977
H       5.8036938719       -2.7875460931       2.2496984461
H       4.4571254793       -3.7345359237       1.5443994196
H       5.9996962353       -3.572339027       0.6610535923
Si       4.5894031309       -1.4704272665       0.5078820574
Si       4.2233833425       -3.1444896905       -2.1128949321
95
C36H52N2Si4Zr --> EBIZr_TMS_Int3Int1TS_svp @ B3LYP/GD3BJ/def2svpp
C      -0.4740527913      -0.0566767782      0.0043939597
C      1.6008944222      1.2101277701      0.8257345359
C      0.6451090653      0.3841473326      0.3589860415
C      -3.5033914187      -0.3874242738      -0.3424267192
C      5.8460509384      0.5798406726      -2.0733811545
C      -1.6564692263      -2.8337623774      -0.0360350647
C      3.6452305992      2.6432332298      -2.5564888478
C      -1.5671829266      -1.1212399149      -2.6162307688
C      2.8849229672      -0.2807580523      -2.1265799062
C      -1.1837862016      2.7993235034      -1.3468897608
C      -0.9416376993      4.4046314174      2.3184705228
C      0.123645252      3.1075435529      -1.826260135
C      0.2571347118      4.1092918757      3.0053847551
C      0.3478393399      4.5039740207      -1.5685283532
C      0.2137241127      2.7286077121      3.3855831515
C      -0.7988449523      5.0011902945      -0.8432082584
C      -1.0011513774      2.1674578587      2.843020739
C      -1.7304311212      3.9158254297      -0.6719056375
C      -1.6970825857      3.2111557227      2.129155725
C      -1.2956332399      0.7967818638      3.0582287262
C      -0.8684778207      6.3713865968      -0.4815943399
C      -0.4225885674      0.0388649865      3.8102856309
C      0.1490692117      7.2239431774      -0.8616759834
C      0.7637175361      0.6004445461      4.3609473172
C      1.266470789      6.7414045173      -1.5966741714
C      1.0906617496      1.9235655637      4.1519247776
C      1.3796830623      5.4094230508      -1.9384738848
Si      -1.7855269593      -1.0823790934      -0.736061258
Si      4.087143781      1.0804479976      -1.6087250314
Zr      0.304400879      2.9367620873      0.6912120275
C      -2.9895771716      3.0734526429      1.3659932912
C      -3.0213884378      3.9705842977      0.1072527572
H      6.1762118619      -0.3715711156      -1.6241268199
H      -4.2841577128      -1.0367960237      -0.7804708435
H      5.8864330445      0.4583520586      -3.1722223436
H      -3.6791009012      -0.3375247563      0.7469844737
H      6.5720067699      1.3645526239      -1.796973336
H      -3.645384384      0.6268133262      -0.756353421
H      3.0550371792      -1.2171650224      -1.5685945902
H      -2.3342942906      -1.7556055434      -3.0987093163
H      1.8364002631      0.0174548805      -1.9519573868
H      -1.6436858563      -0.1074730387      -3.0503584393
H      3.0059466445      -0.4974295378      -3.2050497204
H      -0.5716402543      -1.5215899746      -2.8805922858
H      3.2129293304      2.3964763306      -3.5430424912
H      -2.4319218082      -3.4941902852      -0.4673918912
H      2.9050293389      3.2199891993      -1.9867631291
H      -0.6672814164      -3.2717964491      -0.2603039824
H      4.5244270636      3.2893397833      -2.7150907772
H      -1.780109455      -2.8268341363      1.0619895409
H      -3.2119722565      5.0147734548      0.406033665
H      -3.1038855211      2.0216021712      1.0590661316
H      -3.8759579573      3.6747687184      -0.527607672
H      -3.8619082217      3.3025559557      2.0091450037
H      -1.209342218      5.3898654777      1.9431906943
H      -1.6721228675      1.8348529551      -1.454664281
H      1.0324120446      4.821172889      3.2764637016
H      0.7439031195      2.4505566177      -2.4317661584
H      2.2327536827      5.0631277263      -2.522601663
H      2.0515928327      7.4427160834      -1.8937596343
H      0.0954004299      8.2854698634      -0.6039265589
H      -1.7399205593      6.7573256425      0.0551764973
H      2.0080452488      2.3510027276      4.5635229764
H      1.4256731511      -0.0355112064      4.9553071562
H      -0.6419916507      -1.0178554927      3.9885012132
H      -2.2011080454      0.3541006197      2.6382872475
N      3.9929645818      1.4007771228      0.1459024888
C      2.7533707381      1.9448608506      0.5918590582
C      6.6931398813      0.8101518771      1.3123931383
C      4.1487770121      0.5667987953      3.0243288563
N      2.5608450193      3.268529734      0.8073666837
H      7.2143635316      0.2521572327      2.1127054629
H      7.1966403646      0.5778106467      0.359929531
H      6.8266270371      1.8887568713      1.5098353823
H      4.1496623271      1.6165532443      3.3548133051
H      3.1088749036      0.2071761084      3.0593996439
H      4.7516568964      -0.0204953947      3.7421225867
C      2.7247116907      6.1232507915      1.4850104208
C      4.9188799076      4.8800693498      -0.2913775854
H      3.2688386156      7.0140609059      1.122142856
H      1.7389332857      6.1207935881      0.9929389204
H      2.5675043029      6.2558920118      2.5706415935
H      5.6339381955      5.6696499708      0.007932823
H      5.4930502593      3.971315653      -0.5397160636
H      4.3978445242      5.2216483629      -1.2014570013
C      4.6677114106      -1.4792349623      0.8520281118
H      5.1792837778      -2.1091308554      1.6039185857
H      3.597555769      -1.7547394042      0.8504639727
H      5.0859870326      -1.7354701763      -0.1364029944
C      4.7476727618      4.1855520169      2.670552189
H      4.1003417654      3.9475133002      3.5338559478
H      5.4452259208      3.3448567534      2.5228825945
H      5.3468430846      5.0777023541      2.9340868375
Si      3.7161539385      4.5507932849      1.1264402115
Si      4.862306465      0.347413263      1.3018901998
95
C36H52N2Si4Zr --> EBIZr_TMS_Int3TS1_p2_svp @ B3LYP/GD3BJ/def2svpp
C      -1.8720454599      1.4907579679      0.0017730851
C      -3.8252921625      -0.1876573375      0.5158985888
C      -2.7177424045      0.6020622196      0.1337396245
C      -1.4740140781      4.4874964588      0.0080727043
C      -5.2665525439      -1.3123027951      3.0372333976
C      0.6260180081      2.6741240419      -1.3519312804
C      -3.3138627704      1.1800234976      3.2956741139
C      0.3034185359      2.632327706      1.7208236658
C      -2.2525488522      -1.5906138062      2.7965663578
C      -5.5782191173      3.0205903097      0.9089211865
C      -6.3994711831      1.7484056298      -2.8072403891
C      -6.0627456942      1.943595817      1.7038914317
C      -6.0391298634      0.4043144937      -3.0416787468
C      -7.3513970595      1.5847868705      1.2054303549
C      -4.6049829893      0.3420643478      -3.0947430847
C      -7.6242286948      2.4282723437      0.062079059
C      -4.1053061282      1.6701358264      -2.8422824799
C      -6.5068590872      3.3153511474      -0.1207494456
C      -5.232160026      2.5275802315      -2.5653601278
C      -2.7201521859      1.9366164039      -2.9675879034
C      -8.8862989017      2.3290748182      -0.5959147455
C      -1.8750384188      0.9051216134      -3.3186509272
C      -9.828331384      1.4526827535      -0.1090266138
C      -2.3595879137      -0.4173501276      -3.5086957144
C      -9.5618583584      0.6334567052      1.0301952384
C      -3.7018477235      -0.7114634995      -3.3858210785
C      -8.3472103276      0.6780660581      1.6719995682
Si      -0.6070511872      2.8035731745      0.0735067816
Si      -3.7085821583      -0.4571768807      2.4001414321
Zr      -5.4891186254      0.9718695858      -0.5713334288
C      -5.190323164      3.9818968855      -2.1796021377
C      -6.3474263024      4.3349282161      -1.2198680763
H      -5.3407949134      -2.3146639421      2.5807954991
H      -0.746482044      5.3166893045      0.0859918239
H      -5.2174258466      -1.4391931413      4.1344992171
H      -2.0312736831      4.6139943017      -0.9378056045
H      -6.1912898325      -0.771724279      2.7859729652
H      -2.1935667809      4.5888884372      0.8413203745
H      -2.195636215      -1.7440434707      3.8910957065
H      1.0598516352      3.4290765729      1.8480378788
H      -2.3492593467      -2.5762788771      2.3176600223
H      -0.4062198219      2.6911234258      2.5658103969
H      -1.3013967942      -1.1358676795      2.4697312195
H      0.8177461588      1.6561617877      1.7818157518
H      -2.302666166      1.1148753775      3.7352376264
H      1.4742372241      3.3643659383      -1.1871314433
H      -3.3071507662      2.0394533639      2.6050100416
H      1.0293685555      1.6488802817      -1.4319329089
H      -4.016969657      1.3970124651      4.1202463576
H      0.1641886526      2.9355164186      -2.3199351247
H      -7.2897267973      4.3966487273      -1.7889076556
H      -4.2283114259      4.1905502924      -1.6792697376
H      -6.18184265      5.3399628438      -0.7929855354
H      -5.2253267951      4.6436877439      -3.0668060514
H      -7.4244219548      2.1096129665      -2.7610398158
H      -4.6174177897      3.5202178361      1.0501683825
H      -6.7229910554      -0.4140360227      -3.2490222408
H      -5.6105987263      1.5661682652      2.6112861112
H      -8.1528939085      0.0543586242      2.5470592831
H      -10.3428192354      -0.0413971789      1.3909366928
H      -10.8061367564      1.3833672705      -0.5940352367
H      -9.1193928303      2.9759409622      -1.4459075924
H      -4.0736944333      -1.7256646922      -3.5325556858
H      -1.6505694357      -1.2106172369      -3.7572539021
H      -0.8052547031      1.0965689879      -3.4322227317
H      -2.3360719435      2.9463032467      -2.806172013
N      -3.8175922383      -2.5164787214      -0.5142774952
C      -4.3905066091      -1.4246537308      -0.1800675705
C      -2.2584389985      -4.0563209214      -2.4461156287
C      -0.7713571108      -2.1465439955      -0.56757475
N      -5.7389769427      -1.1707360615      -0.3902633172
H      -1.3058433713      -4.5937442859      -2.6127167984
H      -3.080654994      -4.7874868441      -2.5500575944
H      -2.3695113255      -3.3130052829      -3.2536229998
H      -0.8655896862      -1.27826528      -1.242490645
H      -0.6451394782      -1.7517756581      0.4535041278
H      0.1477059532      -2.7010567649      -0.8374594111
C      -8.520129109      -1.8230760136      -1.1388732563
C      -6.7975812687      -3.8406638304      0.409656941
H      -8.982012041      -1.6069651373      -0.1623843531
H      -8.5431536993      -0.8854852508      -1.7235370163
H      -9.157006605      -2.5604776415      -1.6621326943
H      -7.4360110382      -4.6931721854      0.1113065988
H      -5.7762389038      -4.2161820602      0.5911716501
H      -7.1923030895      -3.4338329623      1.3580787174
C      -2.1597359907      -4.7308566619      0.4866693007
H      -1.267935609      -5.3442872755      0.2588321633
H      -2.0899086077      -4.4200047038      1.5432286022
H      -3.0506467141      -5.3777899151      0.3853626701
C      -6.2632292392      -3.2863375574      -2.5776265001
H      -6.3449739994      -2.5851747616      -3.4265971055
H      -5.2253260264      -3.6491763385      -2.5242774796
H      -6.9272956868      -4.1443421689      -2.7962721134
Si      -6.7716705413      -2.5108421507      -0.9283583186
Si      -2.2860433257      -3.2740577872      -0.7180432053
95
C36H52N2Si4Zr --> EBIZr_TMS_Int3Int1_p2_svp @ B3LYP/GD3BJ/def2svpp
C      -0.5330188964      0.0443584206      0.0091641151
C      -2.7924481631      -1.2872200629      0.3253886366
C      -1.570644424      -0.6085476164      0.0548353688
C      0.6344689012      2.8059099902      -0.4532904597
C      -4.0239916059      -2.7531921093      2.830708699
C      2.2907818288      0.2915844457      -1.1449003711
C      -2.5093739393      0.0465542111      3.1486801442
C      1.6913247597      0.9808946169      1.8044638026
C      -1.0403147436      -2.5275652721      2.5977209415
C      -5.3320598759      1.3375393874      1.0551050786
C      -5.8430167328      0.1816469175      -2.7407165023
C      -5.5396264974      0.1415997598      1.7965049111
C      -5.1555586551      -1.0095033782      -3.0765490432
C      -6.7282510983      -0.4727117322      1.3009119175
C      -3.7532991219      -0.7237567416      -3.0486437607
C      -7.2125988935      0.3422323788      0.2061888387
C      -3.5985565738      0.6541665542      -2.6391954171
C      -6.3365521937      1.4714357306      0.0647632097
C      -4.9086384585      1.1967403072      -2.393663156
C      -2.3101233405      1.2485943501      -2.632052191
C      -8.4284543629      -0.0131495417      -0.4500692727
C      -1.2311859272      0.4851766735      -3.01839615
C      -9.1375922978      -1.1028440288      -0.0002853836
C      -1.3753283586      -0.8867432239      -3.3704286082
C      -8.673664538      -1.8872148669      1.099801079
C      -2.6093884257      -1.4994658428      -3.3717139446
C      -7.4884315259      -1.5983313243      1.7339031793
Si      1.0091529256      1.0159899133      0.0406716896
Si      -2.6460315286      -1.6075114362      2.2182297998
Zr      -4.8209216037      -0.5703036792      -0.5724886986
C      -5.2309828141      2.5840628139      -1.9096149325
C      -6.4480918362      2.566279146      -0.9633233793
H      -3.7881146162      -3.7808470035      2.5021825789
H      1.5421105797      3.4346630877      -0.3893959784
H      -4.0687143405      -2.7533717694      3.9356985682
H      0.2536202143      2.8653161043      -1.4889434441
H      -5.0186506091      -2.5128066121      2.4325583428
H      -0.1315807857      3.2432573754      0.2127258064
H      -0.9814611408      -2.7148807222      3.6869485885
H      2.6232974284      1.5699169616      1.8916572515
H      -0.9939251828      -3.500319472      2.0833284646
H      0.9548269588      1.3950318281      2.5171639996
H      -0.1606957366      -1.9319461754      2.3027290259
H      1.91093042      -0.0570649553      2.1142912513
H      -1.4402765912      0.2774959654      3.3000946676
H      3.205488365      0.9133477802      -1.1525731828
H      -2.9452552236      0.893411441      2.5945857424
H      2.5709161958      -0.732156246      -0.8417213708
H      -2.9864205208      0.0007492384      4.1451394945
H      1.9066541054      0.2396222791      -2.1794640488
H      -7.3687559037      2.4159131922      -1.5508518634
H      -4.3555906848      2.9891158415      -1.3714370627
H      -6.55564988      3.5503672261      -0.4731107958
H      -5.4175123978      3.2753249436      -2.754002988
H      -6.9267473002      0.2823969609      -2.717599697
H      -4.511272325      2.0397449022      1.2171217843
H      -5.6119029145      -1.9471953388      -3.3830902455
H      -4.9834105318      -0.1697151449      2.6724283402
H      -7.1461181492      -2.1982735798      2.5796530524
H      -9.2766762725      -2.7351093409      1.436152174
H      -10.080788983      -1.3735255967      -0.4832224608
H      -8.8145796842      0.5998467973      -1.2690121704
H      -2.7194115518      -2.5526829451      -3.6336675445
H      -0.4837627427      -1.4629512141      -3.6317072324
H      -0.2339297948      0.9309206268      -3.035671792
H      -2.1807165518      2.2937295339      -2.3404093001
N      -2.3775372385      -3.5792123158      -0.6919749254
C      -3.1409220415      -2.6230689239      -0.3317782162
C      -0.6887969937      -4.8104942492      -2.7301512892
C      0.6900532485      -3.0676971527      -0.6823926654
N      -4.5292331133      -2.6732966004      -0.4912034283
H      0.3113682091      -5.2389290755      -2.9294720467
H      -1.4392645484      -5.5923647339      -2.9427499553
H      -0.8471336384      -3.9867912122      -3.4495102666
H      0.6353725      -2.2073953078      -1.3692668662
H      0.7526472104      -2.6630734374      0.33972811
H      1.6217770799      -3.6265884618      -0.8961179155
C      -7.1043911324      -3.8704509105      -1.2536140142
C      -4.9707109965      -5.5525970799      0.183973109
H      -7.5870031738      -3.768800357      -0.2688690963
H      -7.3268671344      -2.9485851047      -1.8223457506
H      -7.585407207      -4.712953359      -1.7845759879
H      -5.4387153732      -6.5001945408      -0.1420686709
H      -3.8912657518      -5.7257688951      0.3287550754
H      -5.4094359218      -5.2717062682      1.1584639733
C      -0.6228310709      -5.7295311088      0.1787342783
H      0.3319211731      -6.2518394737      -0.0184738106
H      -0.6452721884      -5.4667083834      1.2515491599
H      -1.4469108654      -6.4416816287      -0.0090843356
C      -4.623829208      -4.7242616868      -2.7850288178
H      -4.857955125      -3.9861004616      -3.5723058643
H      -3.5350177702      -4.8775295345      -2.7698734077
H      -5.11185702      -5.6751904915      -3.0719147961
Si      -5.2481503835      -4.1856316161      -1.0839409947
Si      -0.79942796      -4.2075915588      -0.9344316801
95
C36H52N2Si4Zr --> EBIZr_TMS_Int3Int1p2_TMS_TS @ B3LYP/GD3BJ/def2svpp
C      -0.0338421699      -0.5183259634      0.3009089901
C      2.3917209827      0.5076656033      0.3987957409
C      1.109002108      -0.0614496364      0.2965932332
C      -1.7410959681      -2.9376403121      0.9189564254
C      3.0642769417      3.1027876494      2.4338889458
C      -2.4837853338      -1.0714110845      -1.4295720761
C      1.5291693965      0.5416453809      3.275549721
C      -2.8033790609      -0.0866612548      1.4664587179
C      -0.0264320865      2.7484604794      2.3513064644
C      4.8923547005      -1.2310580842      2.0567171856
C      5.7078816174      -1.4529675628      -1.8957671669
C      4.8871156004      0.1579997079      2.3434107984
C      4.9175848727      -0.5679104171      -2.6655854363
C      6.0685844572      0.7208149623      1.7775859555
C      3.5510403596      -0.9739551721      -2.5376752456
C      6.7747698777      -0.3451103603      1.0935524992
C      3.5164963359      -2.1024582502      -1.635833835
C      6.0313593684      -1.558355454      1.2712238113
C      4.8628850172      -2.3644647312      -1.1978778071
C      2.2852954393      -2.7554164495      -1.3656036153
C      8.0363127076      -0.0742721264      0.4858520557
C      1.1419371759      -2.2844813297      -1.9712575377
C      8.5861375082      1.1803328297      0.6185245529
C      1.1670791526      -1.1439989936      -2.8234902591
C      7.907617828      2.2175501081      1.3303939338
C      2.3438482676      -0.4832841149      -3.1013875312
C      6.6643802105      2.0120795307      1.8815420459
Si      -1.7420384468      -1.1442311627      0.312832841
Si      1.643129604      1.9365383056      1.9377552325
Zr      4.4346515315      -0.1228252621      -0.1813758009
C      5.2946615793      -3.4360517844      -0.2321034065
C      6.3899801941      -2.9116289693      0.7152564134
H      2.7215487839      4.1473393318      2.3281067607
H      -2.7657904427      -3.3534350243      0.9370691897
H      3.3876839992      2.9481329922      3.4794955562
H      -1.1237848169      -3.5806566315      0.2651951463
H      3.9412061297      2.9845756336      1.7763715886
H      -1.3263907717      -3.003515186      1.9412171249
H      -0.0946537322      2.8376730898      3.4520131771
H      -3.8365500527      -0.477060091      1.5281817807
H      -0.166883105      3.7496600976      1.9159089596
H      -2.3793100531      -0.069241578      2.4864480637
H      -0.8561503257      2.1004563583      2.022901721
H      -2.8516386289      0.955385006      1.1038110248
H      0.5439166305      0.0485989707      3.2050067029
H      -3.5438120307      -1.3868836415      -1.4178999834
H      2.2918990072      -0.248761607      3.1906847402
H      -2.4405026143      -0.0421079955      -1.828974699
H      1.6029117649      0.9976413209      4.2827998551
H      -1.9440016292      -1.7301085873      -2.1333235231
H      7.3439480621      -2.8338076754      0.1677535115
H      4.4203126598      -3.7534367218      0.3624669059
H      6.5631628617      -3.6377915638      1.5299416272
H      5.6477785305      -4.3396535908      -0.7650349098
H      6.7933631007      -1.4061881715      -1.8121357972
H      4.1174641933      -1.933090931      2.3720851708
H      5.284993852      0.2410892986      -3.2923652353
H      4.1574390183      0.6813894212      2.9502016587
H      6.1494165345      2.8065401716      2.426115029
H      8.3896211615      3.1946521393      1.4268505337
H      9.565616096      1.392425121      0.1803597442
H      8.5818565796      -0.867588074      -0.0327963168
H      2.3622169668      0.3900729669      -3.757217777
H      0.226601805      -0.7833034536      -3.2480106374
H      0.1884057192      -2.7813972609      -1.7816758452
H      2.2493662409      -3.6206614313      -0.6989973687
N      1.719431191      2.704986859      -0.0417949004
C      2.62843414      1.7691834148      -0.3336723002
C      0.9885181072      3.7001565071      -2.8128558123
C      -1.140333037      2.9084455637      -0.8657902937
N      3.824612927      1.8592697086      -0.9503249902
H      0.142982882      4.1734011221      -3.3461642058
H      1.8982209592      4.2642095909      -3.0690664193
H      1.0932157008      2.6725858322      -3.2050796096
H      -1.0749181118      1.8207071669      -1.0433131425
H      -1.6203740016      3.0568246892      0.1140871676
H      -1.7963704049      3.352670491      -1.6378174002
C      6.4781673514      2.8524112124      -1.6983824304
C      4.2265076488      4.8561002998      -1.2142232886
H      6.8463812339      3.1502732816      -0.7057094952
H      6.7614824759      1.7946692236      -1.8502525693
H      7.0159745624      3.4503402984      -2.4579228549
H      4.9785123915      5.5776390263      -1.5848772663
H      3.2330495398      5.2161040865      -1.5199371076
H      4.2575367901      4.8591373109      -0.1104102137
C      0.5321770645      5.4435746805      -0.3113779928
H      -0.2253388079      6.0282613773      -0.8662280341
H      0.2601251934      5.4758578642      0.7578312906
H      1.5046431514      5.9539060056      -0.4207829674
C      4.2550256805      2.9679235504      -3.7233504957
H      4.94648091      2.2412459145      -4.1868003705
H      3.227192687      2.6398989799      -3.9364849295
H      4.4116830537      3.9365402192      -4.2338603519
Si      4.6235580789      3.1356910668      -1.8706982901
Si      0.5889112296      3.6706805716      -0.9638990518
95
C36H52N2Si4Zr --> EBIZr_TMS_NCNTMS2CTMSCCTMS_opt_freq_svp @ B3LYP/GD3BJ/def2svpp
C      4.4272174524      1.9725556634      5.2496298747
C      3.1784736923      1.8010637976      5.4522189103
C      1.8305521268      1.6086587768      5.4516829259
C      1.3525093702      1.0723513948      4.1637922258
C      7.5196837873      2.1211214782      5.3188092037
H      7.7852055944      1.5392543784      4.4198590244
H      8.3798498875      2.0716857527      6.0119253853
H      7.3806366021      3.1743029655      5.016401415
C      5.8003609359      2.3079510933      7.8631819153
H      5.7274206283      3.4043908606      7.748680118
H      6.6674118613      2.0841099775      8.5121321389
H      4.884989877      1.9610395513      8.377009119
C      6.0273549873      -0.398896193      6.3845729026
H      5.104390775      -0.7563030817      6.8763762282
H      6.8905334694      -0.7038023859      7.0053698843
H      6.106643959      -0.9219462013      5.4148339634
C      1.607922721      3.7355400358      7.6147788888
H      1.1516686196      4.0294852556      8.5781941517
H      1.4255453117      4.5502233922      6.8912112807
H      2.6992661304      3.6530550952      7.7664385918
C      1.1726770162      0.8239552738      8.3767179451
H      2.2569302126      0.7045938711      8.5594803314
H      0.7652747036      -0.1704475665      8.1284219457
H      0.7038005636      1.1553665582      9.3223075116
C      -0.9655669244      2.3168478054      6.7000947471
H      -1.1533528149      3.1839599472      6.0434440746
H      -1.4100722431      1.4300963955      6.2220435325
H      -1.4844659794      2.4993009727      7.6595376894
C      1.8923934749      -1.6433454664      5.489099857
H      2.654027992      -1.4203338088      4.7206870409
H      1.9717303192      -2.7137608359      5.7561326194
H      2.1366777976      -1.04444362      6.3803283872
C      -1.1385887141      -1.5449004662      6.1561969502
H      -1.0038545392      -0.8448119843      6.9978066564
H      -1.0767648017      -2.5736839707      6.5579757399
H      -2.1582748843      -1.3998640408      5.7599392092
C      -0.1513995793      -2.5472610498      3.4315958843
H      -1.1494343106      -2.4405756522      2.9728026301
H      -0.0744194735      -3.5773901095      3.8272713038
H      0.603158938      -2.4258938005      2.6346112032
C      -2.7558931117      0.2094983426      3.4187283311
H      -2.8122559093      -0.892563657      3.3982354688
H      -3.5163648164      0.5901594991      2.7114966064
H      -3.0393625257      0.5480171652      4.4312087255
C      -0.6365020825      0.3150929895      1.1762491013
H      0.3586213487      0.7051848821      0.9073121738
H      -1.3843059013      0.6849358395      0.4492250258
H      -0.5949350159      -0.7850365881      1.0985860335
C      -1.1413815573      2.7641620235      2.944483296
H      -1.5734978964      3.1382772126      3.8878473389
H      -1.769599593      3.130406101      2.1117195277
H      -0.1365151721      3.1995704813      2.8307225708
C      2.3281393489      4.3012123479      2.1864851188
H      1.471667422      4.0026435807      1.5817521038
C      2.333528152      4.4471050886      3.5960005239
H      1.4841688053      4.3139899006      4.26185137
C      3.6469331704      4.8694352883      3.979555755
C      4.2197110047      5.1964824825      5.2391063187
H      3.6093674802      5.1461611266      6.1417882234
C      5.541172688      5.582785039      5.2967848875
H      5.9880276497      5.8464428082      6.2598786292
C      6.3435479908      5.6367447728      4.1216789309
H      7.3880784684      5.9516646047      4.2030579363
C      5.8263458466      5.303251812      2.8860845136
H      6.4513331902      5.3657925696      1.9927135534
C      4.4601005789      4.918909968      2.7846968365
C      3.6343617057      4.524457109      1.6698766636
C      4.0550392067      4.3905773852      0.2285470981
H      4.2801923589      5.3817282492      -0.2101072778
H      3.199961394      3.9876076671      -0.3404186715
C      5.2753977074      3.4571745472      0.0589401568
H      5.3669509179      3.1604386086      -1.0022741671
H      6.2008385574      4.0034819391      0.3015572972
C      5.2018691013      2.2338057554      0.9375683527
C      6.0556395146      1.9240250084      2.030092396
H      6.8478728752      2.5749610739      2.4005644195
C      5.6694636362      0.6895913837      2.6073449607
H      6.1507710423      0.1855629613      3.4407485258
C      4.6142233827      0.1463751373      1.8054181137
C      3.8923837891      -1.0706001934      1.8703007494
H      4.1164111672      -1.8002075613      2.6533270334
C      2.906499393      -1.3081114853      0.9376569987
H      2.3407778987      -2.2436502863      0.970581419
C      2.6097853242      -0.3602343842      -0.083455754
H      1.8252104817      -0.5929928887      -0.8084796171
C      3.2880384353      0.8366459449      -0.1702725818
H      3.0559544214      1.5555494625      -0.9608997325
C      4.3090803435      1.1139807848      0.7771765704
N      2.0577177747      1.2536708708      3.0859926053
N      0.1223982209      0.3555433944      4.1460587716
Si      5.9623274909      1.4792673128      6.1705925057
Si      0.8834424176      2.0962683184      7.0007275563
Si      0.1657389622      -1.2942372198      4.8132447161
Si      -1.0589457799      0.8799523089      2.9215673033
Zr      3.757999154      2.4028840561      3.0184012813
95
C36H52N2Si4Zr --> EBIZr_TMS_Int03_opt_freq_svp  @ B3LYP/GD3BJ/def2svpp
C       -0.4596957806       0.3536239479       -0.0768093693
C       1.8384301522       -0.7151712777       -0.0460893687
C       0.808308235       0.0927012578       0.1244031635
C       -3.4873451204       0.8304261367       -0.1576054614
C       4.4599432592       -1.1125504344       1.3868997629
C       -1.4954161764       3.1663607795       -0.1177296337
C       3.7864473174       1.6155786241       0.1127086521
C       -1.9103113009       1.4839895798       2.4282298651
C       4.5899295567       -0.7394215608       -1.6530742879
C       -2.3520140334       -2.5961655232       -0.3531993091
C       0.7156818129       -2.9725564643       -3.0476585628
C       -1.7840669081       -2.1532650903       0.8700096593
C       1.5623703933       -1.8429794902       -2.9682170087
C       -0.6833473918       -3.0085743006       1.1792920891
C       0.7580854956       -0.6777985027       -3.202247804
C       -0.5839002262       -3.987075218       0.1102659445
C       -0.6077046053       -1.1234022513       -3.3860502871
C       -1.6186642777       -3.7164328731       -0.8427376201
C       -0.6292866517       -2.5562916885       -3.2627133991
C       -1.6386383663       -0.1643696857       -3.5971594533
C       0.45810984       -4.9586571814       0.1517951898
C       -1.3099875047       1.1743712252       -3.6243436551
C       1.3251058485       -4.9654235325       1.2224855381
C       0.0298663868       1.6120882016       -3.4213551312
C       1.2204163695       -4.0090818057       2.2758782187
C       1.0521336089       0.7105795271       -3.2111121346
C       0.2484016408       -3.0353209699       2.2577224112
Si       -1.8268753743       1.4199656721       0.5342294996
Si       3.6321754115       -0.2620692035       -0.0868473709
Zr       -0.0329705219       -1.7281180276       -0.9588430212
C       -1.838042805       -3.4516110564       -3.330945673
C       -1.8609196031       -4.4352905599       -2.143436635
H       4.3239443179       -2.2053414306       1.3341500935
H       -4.2632088538       1.60258905       -0.0010238969
H       5.5433890097       -0.897594267       1.4357576833
H       -3.40332568       0.6434869971       -1.2431045258
H       3.9977318973       -0.7679064856       2.3281369367
H       -3.8430504904       -0.0970372302       0.3238309362
H       5.6464244919       -0.4383167375       -1.523991727
H       -2.701746328       2.1770571775       2.7708058766
H       4.5806657063       -1.8233782257       -1.8511055521
H       -2.1189012355       0.4919611662       2.8687679411
H       4.2055130961       -0.2186726732       -2.5478962284
H       -0.9475980929       1.8348384156       2.8430790008
H       4.8432610526       1.9409187575       0.1382362648
H       -2.2735559491       3.8772694425       0.2184344819
H       3.2863196379       2.1386280029       -0.7234358567
H       -0.5148174599       3.5342637981       0.2349504281
H       3.30179848       1.949167782       1.048245511
H       -1.4753268542       3.1659146245       -1.2218630274
H       -1.0784520907       -5.1997808035       -2.284912902
H       -2.7489310125       -2.829269852       -3.3058398141
H       -2.8225465087       -4.9810213556       -2.1236560788
H       -1.8721559869       -4.0076828431       -4.2869174757
H       1.0463957828       -4.0036250211       -2.9181063149
H       -3.2171691607       -2.1461673724       -0.8406843536
H       2.6352850972       -1.8602924543       -2.8163090739
H       -2.1457969027       -1.3436951427       1.4960339234
H       0.1814210767       -2.2900729891       3.054531777
H       1.9444841775       -4.0477308747       3.0905989307
H       2.1272273384       -5.705765326       1.2676951638
H       0.5495401427       -5.7011343969       -0.6456026523
H       2.0763640281       1.0524673149       -3.0429368382
H       0.2455792332       2.6840576913       -3.4281676888
H       -2.0930884833       1.9203977244       -3.7881770338
H       -2.6717852529       -0.4897096829       -3.7462497478
N       4.5000659048       -4.1789528315       3.6854952265
C       4.6724083564       -4.5360642328       2.5422489899
C       5.9038101198       -1.9060790529       4.920709217
C       2.8129332099       -2.1484836477       5.0077344898
N       4.8124360117       -4.9545734288       1.4142562473
H       5.9150576318       -1.2035291932       5.774777966
H       6.8606359971       -2.4591487306       4.9220642287
H       5.85322983       -1.3145437649       3.9896371549
H       2.6631262307       -1.6381169525       4.0399159829
H       1.9561844925       -2.8272338845       5.1692486607
H       2.7917692095       -1.38419266       5.8068660781
C       3.7445369647       -4.4554802105       -1.2897871988
C       5.8217885207       -6.6611144678       -0.7310894494
H       4.0353056705       -4.2435680798       -2.3354478858
H       3.0082211968       -5.2772008155       -1.3022139927
H       3.2345776437       -3.5667780975       -0.8808998955
H       6.0966074547       -6.7126021964       -1.8010898519
H       6.7030928767       -6.9644564524       -0.1374991449
H       5.0213205001       -7.4011243424       -0.549072034
C       4.559641407       -4.1329130084       6.6026200045
H       4.515224739       -3.497056036       7.506258691
H       3.7275864783       -4.8582975121       6.6550700051
H       5.5063643501       -4.7021672125       6.6318743722
C       6.6538669568       -3.6910031449       -0.5039751714
H       6.3543662812       -2.6811046545       -0.1770223386
H       7.5415915483       -3.990452673       0.0823901773
H       6.9514342203       -3.6299491742       -1.5671981669
Si       5.2538440288       -4.929096863       -0.2642427185
Si       4.4452787236       -3.0917660442       5.0399756681
95
C36H52N2Si4Zr --> EBIZr_TMS_TS13_opt_freq_svp  @ B3LYP/GD3BJ/def2svpp
C       -2.2338929385       -0.8631289915       0.0013506145
C       -4.0959587496       -1.1246673554       1.7992206709
C       -3.2095630645       -0.8439767946       0.9160464262
C       -0.2519346857       0.5767545506       -1.9109302167
C       -6.7075822445       -1.1753235857       3.3817004212
C       -2.5756688827       2.1009277669       -0.5928076562
C       -5.0811427866       1.430824553       3.0546629307
C       -3.1575203759       0.0532629758       -2.7979332857
C       -4.1272685676       -0.7742008629       4.9455055871
C       -0.016801567       -3.3734795998       -0.9761901726
C       -0.7447518289       -3.6757714335       2.9843822388
C       -1.1411141422       -2.9666549251       -1.7238069188
C       -1.4337175026       -2.4877274132       3.3382852241
C       -2.1445967891       -3.9698418524       -1.5830055218
C       -0.6986715717       -1.3831010103       2.8094318672
C       -1.5934960558       -5.0230304587       -0.753589321
C       0.4065668347       -1.9238206066       2.051046863
C       -0.2887582914       -4.6175637704       -0.3282609095
C       0.3669364737       -3.358557166       2.1594222723
C       1.3017402347       -1.0380278519       1.3893001629
C       -2.3459811989       -6.2111760347       -0.5549889926
C       1.0966622091       0.3210496413       1.4937305932
C       -3.6112312023       -6.301529259       -1.0925831433
C       -0.0023112332       0.8497841573       2.2297761698
C       -4.179970793       -5.2327771156       -1.8472331781
C       -0.8913539377       0.0202536235       2.8773508667
C       -3.4622325924       -4.0872471238       -2.1042127213
Si       -2.0396005844       0.4279581337       -1.3028750805
Si       -4.9569814947       -0.4484225269       3.2698445899
Zr       -1.7434501414       -2.8276192148       0.7887292637
C       1.3396221708       -4.3360859805       1.5529615156
C       0.6400527205       -5.337208053       0.609188345
H       -6.6941739674       -2.2781285961       3.3205472486
H       -0.1721071843       1.3730919768       -2.6743200948
H       -7.1912470982       -0.8928485305       4.3351534535
H       0.4150228457       0.8345096538       -1.0711849894
H       -7.3486596196       -0.8113830589       2.5610232898
H       0.12970558       -0.3566824473       -2.3609606934
H       -4.7242153998       -0.2767219156       5.7331900677
H       -3.0774263157       0.844263878       -3.5674249386
H       -4.0826470957       -1.8470760905       5.1958303923
H       -2.9065638005       -0.9092619505       -3.2788529522
H       -3.1029467193       -0.3678013895       4.9984291379
H       -4.2143149565       -0.0026828311       -2.4797901743
H       -5.6479404387       1.8984009883       3.8816823152
H       -2.5344546537       2.9073799439       -1.3485289507
H       -4.071537086       1.8803184245       3.0302070931
H       -3.6105143542       2.0436453525       -0.2072037255
H       -5.5788097471       1.6913237824       2.1038514112
H       -1.923842967       2.383558443       0.2534821811
H       0.0632244664       -6.0654483122       1.2059474762
H       2.1047846661       -3.7783052403       0.9881788836
H       1.3992489065       -5.9254572441       0.058484253
H       1.8850461877       -4.8855411426       2.3419794418
H       -1.0302016557       -4.680631066       3.2926502756
H       0.9085538886       -2.8044778861       -0.8936896783
H       -2.3187671065       -2.4199150239       3.9604049415
H       -1.2167674816       -2.0743402389       -2.3327123629
H       -3.8851554649       -3.2782617265       -2.7032354566
H       -5.1964703954       -5.3370233657       -2.2357667116
H       -4.1927819802       -7.217720642       -0.9517452258
H       -1.9114653638       -7.0497744072       -0.0093350404
H       -1.7400576485       0.4305547876       3.4268526733
H       -0.1367459602       1.9341657912       2.2785345907
H       1.7889644349       1.0116368501       1.0035250135
H       2.1549172684       -1.4288101018       0.8278099771
N       -5.7143522988       -2.9161649861       0.1990688542
C       -4.7327425827       -3.0835231608       0.8844647354
C       -8.5797981487       -2.4713200846       0.0503192551
C       -6.5911006457       -0.0938560183       -0.3413259846
N       -3.7741747872       -3.8277365332       1.3399438327
H       -9.3996399908       -1.9208673316       -0.4468218448
H       -8.7380426888       -3.5509593866       -0.1242689883
H       -8.6546033164       -2.2881614568       1.1369401529
H       -6.823323286       0.2239706557       0.6871024581
H       -5.5326158382       0.1502321272       -0.5318407644
H       -7.2192311413       0.4961074488       -1.0348687552
C       -3.0167507039       -6.5652435892       2.5150163798
C       -5.9409215965       -5.8323518435       1.8018631074
H       -3.2886063199       -7.4055415973       1.8563392022
H       -1.9978505883       -6.2468700582       2.2500792767
H       -2.9949362583       -6.9414394103       3.5546313731
H       -6.2549571246       -6.6932699236       2.4210919619
H       -6.7314115554       -5.0637876152       1.859406014
H       -5.8716289442       -6.1638222453       0.7517948374
C       -6.7602604832       -2.3135218382       -2.4502171278
H       -7.570435915       -1.8163503435       -3.0152871828
H       -5.7982496281       -1.9489096833       -2.8519315748
H       -6.8244032953       -3.3992899967       -2.6407862722
C       -4.5104091831       -4.5014279554       4.1594477015
H       -3.5508447579       -4.1799834029       4.5996625162
H       -5.2005509967       -3.6426676023       4.1828434722
H       -4.9294076032       -5.2922013884       4.8098493711
Si       -4.285747454       -5.1708542177       2.4108864098
Si       -6.9055916726       -1.9282906436       -0.6132110436
95
C36H52N2Si4Zr --> EBIZr_TMS_Int13_opt_freq_svp  @ B3LYP/GD3BJ/def2svpp
C       -1.2161025124       0.5647775055       0.0466065172
C       -3.3693275395       0.4897966036       1.5147675497
C       -2.3197772553       0.6868340465       0.7097656638
C       1.1590932168       1.0970882131       -1.9022182929
C       -5.5637558947       1.9166310552       3.183151474
C       -0.318122935       3.3982532456       -0.5052990927
C       -2.8175638648       3.2522020517       2.6450720335
C       -1.7585784287       1.7961177861       -2.7073241347
C       -3.1794624956       0.9439650893       4.6880143892
C       0.0722533613       -2.4699009203       -0.9101046603
C       -0.6112460559       -2.7116677558       3.0108921405
C       -0.9216414566       -1.7862512106       -1.6413189427
C       -0.9696194701       -1.400684356       3.414317121
C       -2.1304808128       -2.5378277091       -1.5538177082
C       0.0167673393       -0.5033003557       2.8969065435
C       -1.8579116246       -3.7055053565       -0.7481661212
C       0.9472978958       -1.2888598229       2.1139830227
C       -0.4992521163       -3.6222949673       -0.2908560225
C       0.5416987008       -2.6634708631       2.1834409157
C       2.0433562199       -0.6492669246       1.4707442435
C       -2.8577149458       -4.7041627003       -0.6170116654
C       2.2159060974       0.7081497901       1.630575176
C       -4.073929342       -4.5135373336       -1.236189072
C       1.3044212652       1.4799082949       2.408279357
C       -4.3627863731       -3.3267165953       -1.9704867704
C       0.2195630814       0.8979541342       3.0243949335
C       -3.412060437       -2.3444594532       -2.1309903789
Si       -0.5239221244       1.6847519555       -1.2748778548
Si       -3.7086666008       1.6250837986       3.0011234117
Zr       -1.4102591743       -1.5685104809       0.9132805452
C       1.2094091754       -3.840555731       1.5225818287
C       0.2338113909       -4.5922039805       0.5950525761
H       -6.1027056639       0.9603277113       3.2923976093
H       1.5913918573       1.8578472562       -2.5784236385
H       -5.7451918563       2.5185768643       4.0932436431
H       1.8524892935       0.956474922       -1.0560323816
H       -6.000355996       2.4551633386       2.3286945114
H       1.1117989906       0.1464254019       -2.4606936064
H       -3.5676431045       1.626714002       5.4671680111
H       -1.4124914567       2.509290378       -3.4785256477
H       -3.6261497019       -0.0492666001       4.8690929161
H       -1.9196280689       0.8203603879       -3.1997947593
H       -2.0907038645       0.8670820782       4.8306771646
H       -2.7386408223       2.1446847296       -2.333507893
H       -2.8986868393       3.9498016542       3.4988446215
H       0.066462361       4.1259553863       -1.243935593
H       -1.7470620909       3.0890711608       2.4306491414
H       -1.2849326348       3.77156534       -0.1232188606
H       -3.2588265587       3.7426799935       1.7584633685
H       0.3861705505       3.3614178453       0.3440564152
H       -0.4947245741       -5.1541907965       1.2049160824
H       2.0736113156       -3.4861603418       0.9369775789
H       0.7837129992       -5.3463101777       -0.0002714966
H       1.6169720227       -4.5334277927       2.2808290086
H       -1.1494815847       -3.6169437424       3.2826694821
H       1.1068204775       -2.1430267836       -0.8167822951
H       -1.8072009402       -1.147653546       4.0542413767
H       -0.781224209       -0.8959701882       -2.241666871
H       -3.6223259136       -1.4405821448       -2.7093461499
H       -5.3537622521       -3.203371497       -2.4144521291
H       -4.8430587691       -5.2861366559       -1.1605405163
H       -2.6521544618       -5.6285396418       -0.0734915307
H       -0.4671437636       1.5007522136       3.6190237954
H       1.47698116       2.5542458386       2.5190000393
H       3.0681718369       1.2068872171       1.1602960611
H       2.7583082687       -1.2346097799       0.8859872943
N       -5.494743102       -0.6466213039       0.8660365651
C       -4.2652977916       -0.7060870676       1.1970810991
C       -8.143540492       0.6865570201       0.8784538026
C       -5.7067482147       2.0369556118       -0.5625705623
N       -3.5662569429       -1.8865208304       1.4003770167
H       -8.8768952873       1.1938768209       0.224323138
H       -8.575701798       -0.2852684402       1.1803661308
H       -8.0196987352       1.2972422401       1.7885053278
H       -5.4449817251       2.6891593048       0.2874150966
H       -4.7718060641       1.8269855       -1.1144683147
H       -6.3753968353       2.606776747       -1.2351225983
C       -3.5052865382       -4.6356040174       2.6465761806
C       -6.0886020822       -3.7368780096       1.1370956035
H       -4.1091901096       -5.5611732369       2.6326559828
H       -2.6375261356       -4.7991318119       1.9915553379
H       -3.1348488479       -4.5016646403       3.6790275773
H       -6.1320491377       -4.8378034728       1.0491894877
H       -7.0088149582       -3.3922195472       1.6421480224
H       -6.0855292928       -3.29325575       0.1325218564
C       -6.930675474       -0.5197537077       -1.6471718365
H       -7.642826986       0.0503550674       -2.2729820676
H       -6.0154007862       -0.6923870214       -2.2415839073
H       -7.3769910738       -1.5057017288       -1.4243014036
C       -5.2330656932       -2.4270675358       3.7616557683
H       -4.400665364       -2.1631137329       4.4390997
H       -5.833806525       -1.5200270783       3.5763305256
H       -5.8765653399       -3.1583897463       4.2863095662
Si       -4.5844811256       -3.1556399578       2.1350154052
Si       -6.5210258331       0.4007218408       -0.0434649785
95
C36H52N2Si4Zr --> EBIZr_TMS_TS23_Tcshift_opt_freq_svp  @ B3LYP/GD3BJ/def2svpp
C       -3.0522615469       0.2793408359       0.044520897
C       -5.2886685602       0.5174591106       -1.2373226263
C       -4.2159273825       0.2237105716       -0.5208883188
C       -0.4499135711       -0.444224617       1.588275258
C       -7.0256832416       -2.0704313142       -1.2762695118
C       -2.33595508       -2.6110966996       0.4825056336
C       -5.6187678921       -0.960578167       -3.7278410128
C       -3.2401837909       -0.880902329       2.8711464468
C       -8.4172684878       -0.279764588       -3.3804980726
C       -1.6667930291       3.4467267833       0.8042503393
C       -3.0560147213       3.5032818217       -2.9916611524
C       -2.4459959504       2.6422709708       1.66079326
C       -3.3247260795       2.1379638605       -3.2732328314
C       -3.7330729155       3.2444943295       1.7746261279
C       -2.1885263808       1.3781500904       -2.8592397745
C       -3.722594769       4.4528412441       0.9753506156
C       -1.2493852749       2.2936222326       -2.2540237852
C       -2.4458908811       4.5403450271       0.3229403361
C       -1.8071718815       3.6195042898       -2.3189899712
C       -0.0110830032       1.7959359167       -1.7583869753
C       -4.8571635148       5.3083788965       1.0110751787
C       0.2715651887       0.4537859118       -1.8910361773
C       -5.9550247873       4.9379954648       1.7564100304
C       -0.6625570144       -0.4474011738       -2.480401113
C       -5.9796696629       3.7201100671       2.4988364302
C       -1.8798557832       -0.0056735321       -2.9472315858
C       -4.8892151258       2.8811847433       2.5165691
Si       -2.255798901       -0.8859604904       1.2508085189
Si       -6.8394305562       -0.4911898556       -2.3151313574
Zr       -3.3889879102       2.4340547411       -0.7409399759
C       -1.1592681027       4.8844597913       -1.8098789456
C       -1.9622686573       5.5602896949       -0.6725541648
H       -7.830728985       -2.0212862237       -0.5264982468
H       0.003831299       -1.1967874944       2.2595693423
H       -7.2614490867       -2.903801543       -1.9647810963
H       0.1230432095       -0.4327353431       0.6459642417
H       -6.0844759337       -2.3150129058       -0.7534778493
H       -0.3252694519       0.5442392462       2.0640404843
H       -8.574270051       -1.1896569374       -3.9910549064
H       -2.8734116562       -1.6616776902       3.5635260416
H       -9.3251141299       -0.0886778265       -2.7884605959
H       -3.1736369968       0.0889657655       3.395957483
H       -8.2986041952       0.5651503728       -4.0842914714
H       -4.3087136958       -1.0762539028       2.6663229482
H       -6.0633044882       -1.7089004658       -4.4121692321
H       -1.9144972097       -3.3799248623       1.1564643763
H       -5.3476244197       -0.0794313165       -4.3388319207
H       -3.3841881714       -2.8834058292       0.2600995884
H       -4.6868770766       -1.3745433551       -3.302817097
H       -1.7745252344       -2.6378929931       -0.4685000913
H       -2.8248949559       6.0980475854       -1.0968324801
H       -0.1498182925       4.6377402076       -1.4419260695
H       -1.3342353979       6.3308395988       -0.1860273675
H       -1.0124817456       5.6036415879       -2.6356552611
H       -3.7062023882       4.3351113578       -3.2519326594
H       -0.6310874939       3.2421847564       0.5391933517
H       -4.202651071       1.7415113787       -3.7748885947
H       -2.1080458411       1.7618434607       2.1937387931
H       -4.8906980506       1.9612648111       3.1065079759
H       -6.8725337976       3.4640189668       3.0744625227
H       -6.8258189446       5.5991360982       1.7971637707
H       -4.8414921283       6.262784565       0.4854361662
H       -2.6012201632       -0.6937459176       -3.3914406409
H       -0.402429912       -1.506979653       -2.5576172787
H       1.2334071636       0.0679161623       -1.5411304135
H       0.7237023493       2.4753514183       -1.3178904271
N       -7.4732606021       1.1742590668       -1.1562301286
C       -6.1964260261       1.6058700596       -1.0136458961
C       -10.0384883147       -0.0292459529       -0.2152545089
C       -7.503624316       0.1128345525       1.6013644683
N       -5.6909097232       2.846225206       -0.9538253601
H       -10.660837502       -0.1760390127       0.6873820089
H       -10.6527856403       0.5077233104       -0.960170834
H       -9.7989737757       -1.022855912       -0.6269539248
H       -7.09105769       -0.8512978468       1.2617398456
H       -6.6499708635       0.7530601597       1.888560941
H       -8.111202828       -0.0693538732       2.5073521384
C       -5.6312074951       5.7262628566       -2.0399492437
C       -8.3102204724       4.5648717213       -1.3662306391
H       -6.0742238395       6.4906964786       -1.3799114118
H       -4.5599829871       5.664089475       -1.8105622775
H       -5.7306653985       6.0930397442       -3.0788722659
H       -8.6495865148       5.3744279681       -2.0410098576
H       -9.0132502876       3.723812655       -1.4587540524
H       -8.3472713512       4.9477504235       -0.3338173439
C       -9.1659010431       2.5661951429       1.0604815134
H       -9.5865938894       2.2945230068       2.0476390429
H       -8.3619901743       3.2994778741       1.2255857036
H       -9.9648497521       3.0514789577       0.4761240589
C       -6.720221667       3.401900272       -3.6699651969
H       -5.7441495895       3.3350681062       -4.1794821508
H       -7.1830852003       2.4019359339       -3.6711831357
H       -7.3641787886       4.0694016455       -4.2723750322
Si       -6.5757151834       4.0851648194       -1.9103711491
Si       -8.5198157752       0.9822850035       0.2571874811
95
C36H52N2Si4Zr --> EBIZr_TMS_Int23_TCshift_opt_freq_svp2  @ B3LYP/GD3BJ/def2svpp
C       -1.3922657764       -0.5925607641       -0.0010552019
C       -3.8004452151       -0.4044189222       -0.8032320237
C       -2.6579550703       -0.7355945451       -0.2918316954
C       1.5101573469       -0.7700943047       1.0901951315
C       -6.68358461       -2.8012916436       -1.3505817043
C       -0.0375275387       -3.3363561872       0.3829417376
C       -5.5764953521       -1.071157081       -3.5539182276
C       -0.8997053125       -1.6613205036       2.7938033671
C       -8.4611396679       -0.6221391999       -2.6087827086
C       -0.0855765232       2.5105761438       0.2600786821
C       -1.9350665733       2.3257913769       -3.2843136864
C       -0.8361174395       1.9660151393       1.3282556226
C       -2.4269730133       1.0051058783       -3.4287621111
C       -2.0119433402       2.7516027251       1.4784316749
C       -1.3499383448       0.1092980492       -3.1661706034
C       -1.9683614988       3.8021858862       0.4806773973
C       -0.2063871562       0.9037409808       -2.7781207429
C       -0.7868886325       3.6166259959       -0.307646552
C       -0.5847110709       2.2904456375       -2.8403668574
C       1.0238848603       0.2565473183       -2.4719328278
C       -2.9448771838       4.8368419772       0.5272793576
C       1.0978729062       -1.1149006555       -2.5723374666
C       -3.922869363       4.7957248079       1.4945430607
C       -0.0369890523       -1.8945360495       -2.9452163898
C       -3.9860311498       3.7351802706       2.4483984396
C       -1.2479886294       -1.3045315046       -3.2249880678
C       -3.0569778789       2.7206995147       2.4427202498
Si       -0.2061872438       -1.5652680099       1.0279066704
Si       -6.7070536928       -1.0426235559       -2.046465625
Zr       -2.0124701925       1.4339705744       -0.9241740678
C       0.2933277978       3.4830583757       -2.560979025
C       -0.3227218369       4.4141800849       -1.4958294214
H       -7.3527207112       -2.9437709145       -0.4852746854
H       2.1992975276       -1.4131572264       1.668642935
H       -6.998576751       -3.5134736365       -2.1363855521
H       1.9264858738       -0.6496941669       0.076335121
H       -5.6587928727       -3.0708490971       -1.0387166518
H       1.5010115057       0.2225235643       1.573360904
H       -8.7408908833       -1.280642881       -3.4523457473
H       -0.246738717       -2.2660508253       3.4510237316
H       -9.2089010467       -0.765226141       -1.8125020608
H       -1.007319782       -0.6617312773       3.2527914548
H       -8.5371275334       0.4224026691       -2.9581870145
H       -1.9017659838       -2.1284542014       2.7822175192
H       -5.9870848       -1.8033408965       -4.274526345
H       0.5388719943       -3.9599482669       1.0920452593
H       -5.5080479962       -0.100231951       -4.0666596986
H       -1.0334139976       -3.7971333104       0.2515489265
H       -4.5610690515       -1.3925660519       -3.2718067315
H       0.4748824041       -3.3611522204       -0.5933526436
H       -1.1770710619       4.9597022384       -1.9314112855
H       1.2779802873       3.1309062554       -2.2116688275
H       0.4154514136       5.1850605231       -1.2022210672
H       0.4852730436       4.0507295782       -3.4899061048
H       -2.5052577395       3.2296531599       -3.4802455299
H       0.8766308201       2.12714881       -0.0775576969
H       -3.4279369479       0.7220271286       -3.7387424758
H       -0.5449560541       1.1418945134       1.9690192756
H       -3.0897169839       1.9189962675       3.1859883008
H       -4.7804074022       3.7441972417       3.1988471333
H       -4.6603111965       5.6019923989       1.5505684814
H       -2.8860471833       5.6809752428       -0.1607994174
H       -2.1201687798       -1.9028715218       -3.4990061472
H       0.0637317393       -2.9816012936       -3.0063954661
H       2.0418153179       -1.6238213673       -2.3568320281
H       1.9027492566       0.8430294914       -2.1903675083
N       -6.1701202663       0.1725186086       -0.8340707114
C       -4.7952588308       0.5464569262       -0.881063363
C       -8.5991588314       -0.4374298506       0.8491753743
C       -5.7755173896       -1.2936526056       1.7870959448
N       -4.3602001295       1.8152176314       -1.0595737074
H       -8.9462963777       -0.4402755352       1.8995104886
H       -9.1970993062       0.3131346305       0.3029464039
H       -8.8184709198       -1.4314843074       0.4258928874
H       -5.7836441028       -2.2743053637       1.2839579801
H       -4.7211331854       -0.9809519943       1.8891468375
H       -6.1921540399       -1.4245742958       2.8037781093
C       -4.3351703523       4.5822900833       -2.3003556977
C       -6.8176610322       3.671887805       -0.7928469136
H       -4.7462802192       5.4886015649       -1.8228796474
H       -3.282277012       4.5052232657       -2.0056035833
H       -4.3708053073       4.7384071241       -3.3943093509
H       -7.3228018574       4.487894744       -1.3440196863
H       -7.5548419404       2.8737066805       -0.6100540846
H       -6.4815002502       4.0708540674       0.1782698791
C       -6.5648355734       1.6258245427       1.8013096135
H       -6.5012059871       1.4066288633       2.8832921507
H       -5.6375727185       2.1369858978       1.5047352376
H       -7.4063884587       2.3190219811       1.6415069517
C       -6.099965027       2.480356469       -3.4870421731
H       -5.314606438       2.1586141239       -4.1938604989
H       -6.8274746258       1.6632317075       -3.3769589673
H       -6.6264069419       3.3377528772       -3.9478805854
Si       -5.3726752463       3.0568647303       -1.8363450996
Si       -6.7680580435       0.0176774329       0.8555614691
95
C36H52N2Si4Zr --> EBIZr_TMS_TS23_TNshift_opt_freq_svp3  @ B3LYP/GD3BJ/def2svpp
C       -2.8059447886       0.1426088269       0.0406302693
C       -0.3604847468       0.2181717415       -0.9158888215
C       -1.5896008776       0.2640979626       -0.3552495604
C       -5.6779780825       0.6198100743       1.0979972436
C       1.7227056736       1.4475916631       -2.9367075188
C       -3.7153771039       2.9269506524       0.6644355653
C       0.1344350226       3.275597728       -0.9726294242
C       -3.2574532503       0.9812730423       3.0075535001
C       -1.2759134488       1.9831006648       -3.2864303413
C       -4.1650984726       -3.3247221426       0.4960556345
C       -2.5114666288       -2.9789445675       -3.1854998733
C       -3.6302578085       -2.4076346772       1.4224400395
C       -2.5358649157       -1.5683219546       -3.3592118739
C       -2.2728562416       -2.7848366906       1.6831983148
C       -3.8362817581       -1.1046412223       -2.9821124686
C       -1.9927816186       -3.9602328511       0.8935196251
C       -4.5825677684       -2.2500570499       -2.5135801839
C       -3.1511147501       -4.2392978421       0.0826961171
C       -3.7374691725       -3.4126682356       -2.6138691448
C       -5.9345306683       -2.0865983722       -2.1013669271
C       -0.7328732659       -4.5940270142       1.0122151672
C       -6.5147132581       -0.8389559092       -2.174532909
C       0.2278985545       -4.0282353333       1.8232486089
C       -5.777829314       0.2900617904       -2.6368743274
C       -0.0297185953       -2.8340690455       2.5529280755
C       -4.4616364286       0.1731135763       -3.0243639978
C       -1.2612594278       -2.2160146145       2.4985246903
Si       -3.8640348099       1.1259555496       1.2202826544
Si       0.0970660832       1.6976196636       -2.0173083815
Zr       -2.4996935242       -2.0136067468       -0.8757132827
C       -4.1136396418       -4.8110654193       -2.1824570227
C       -3.2957865891       -5.3101910047       -0.9679981565
H       1.7738332274       0.4499061388       -3.4026921879
H       -6.293949369       1.2670712837       1.7497087038
H       1.8021868303       2.2107671298       -3.7333691871
H       -6.0303470493       0.7386234821       0.0596054033
H       2.6004639602       1.557270579       -2.2813469992
H       -5.8662566649       -0.4276291301       1.3887978727
H       -1.0681916204       2.9079797775       -3.8561166418
H       -3.7919313902       1.7053291386       3.650800225
H       -1.3747788924       1.1568401488       -4.0103345729
H       -3.421877569       -0.0241634698       3.4320805256
H       -2.2436293853       2.1133396477       -2.7728764039
H       -2.1768299657       1.203224393       3.0700721713
H       0.3958293993       4.1468300237       -1.6022098962
H       -4.3794141821       3.5854935165       1.2545943691
H       -0.8659713006       3.4619451416       -0.54199686
H       -2.6787229224       3.2892707205       0.7838927116
H       0.8547462851       3.2254462992       -0.1401093669
H       -3.9882620043       3.0292974676       -0.4014386615
H       -2.2913329442       -5.6130028054       -1.3054200143
H       -5.1865027541       -4.8211409125       -1.9282071562
H       -3.767603203       -6.2214829401       -0.5523834983
H       -3.9934706244       -5.5202368551       -3.0204963059
H       -1.6570339189       -3.6167767388       -3.4087823778
H       -5.1872249849       -3.3012694665       0.1247087953
H       -1.7357539154       -0.9690996706       -3.7842323991
H       -4.176384823       -1.6106764616       1.9141278297
H       -1.4640808157       -1.3115297499       3.075165411
H       0.7586538615       -2.4147780381       3.184024032
H       1.2094032082       -4.5028673494       1.91201447
H       -0.5303230787       -5.5157060344       0.4692240769
H       -3.9078756562       1.0373079218       -3.3913448357
H       -6.2723796139       1.2645653665       -2.6860229084
H       -7.5597228031       -0.7091165596       -1.8789254629
H       -6.5201219685       -2.9491339353       -1.7715324187
N       1.6612202751       -1.3221781098       -1.0411164573
C       0.3343590893       -1.0956911312       -0.8974577796
C       4.5143792121       -0.3202741472       -1.226486596
C       2.492866927       0.9779845165       0.7166920483
N       -0.3666567175       -2.2125082475       -1.0018398757
H       5.0775439603       0.558356107       -0.8601021621
H       5.204695447       -1.1812953903       -1.2238483357
H       4.2238661964       -0.1248559806       -2.27250759
H       2.4696664863       1.8346045972       0.0254669929
H       1.500728261       0.8975694159       1.1939351777
H       3.2339773221       1.2100826035       1.5044747601
C       0.6285944551       -4.8357369252       -1.872549024
C       3.194956807       -3.6397560094       -1.8045429614
H       0.9808580498       -5.3251498679       -2.8014845452
H       1.0012977965       -5.4489310666       -1.034280636
H       -0.4721770865       -4.8627488171       -1.8614176184
H       3.3445839514       -4.4197565562       -2.5748370938
H       3.9239941346       -2.8353578199       -1.9996219281
H       3.4514691622       -4.1041343969       -0.834250441
C       3.491340941       -1.8224701382       1.2578050499
H       4.3248924932       -1.3990628564       1.8495413021
H       2.6387085822       -1.9903553135       1.9384200883
H       3.8151262189       -2.8018490017       0.8688323263
C       1.095799883       -2.39926541       -3.650313673
H       0.3816019065       -1.5600717557       -3.677436944
H       2.0542891489       -2.0308817284       -4.0582184578
H       0.7231197701       -3.1855114005       -4.3319468247
Si       1.360311598       -3.0512017778       -1.8739183235
Si       3.0034761689      -0.6333105638       -0.128587911
95
C36H52N2Si4Zr --> EBIZr_TMS_Int23_TNshift_opt_freq_svp  @ B3LYP/GD3BJ/def2svpp
C       -2.0182348689       0.3196015107       0.0011140232
C       -4.3637233355       0.132865688       -1.157361565
C       -3.1677886722       0.0919955836       -0.5235151851
C       0.6446595903       0.2196691631       1.5597468345
C       -6.8610257261       -1.7460440872       -1.7446474219
C       -1.1553356586       -2.2508269175       1.2864420454
C       -4.0167657138       -2.8646698456       -1.573076511
C       -2.0802814528       0.1017454535       3.068857264
C       -4.9749646044       -1.094173491       -3.9694133202
C       -0.3241126435       3.5668858843       -0.0859810547
C       -1.9031086699       2.7821169354       -3.7305215795
C       -1.2344177078       3.2652433128       0.9576307959
C       -2.416698671       1.4593443711       -3.6926778404
C       -2.3973634783       4.0798858182       0.7746298651
C       -1.3708115347       0.6015241699       -3.2304898328
C       -2.2080667693       4.8360736142       -0.4401138638
C       -0.2309687135       1.4351626259       -2.9181694334
C       -0.9239877612       4.4947060207       -0.9848981672
C       -0.5666077805       2.7911475081       -3.2391443039
C       0.948724901       0.8481820658       -2.3788242785
C       -3.222780107       5.718078942       -0.8933549181
C       0.9985987486       -0.5177809608       -2.2032217806
C       -4.3699129171       5.8464129472       -0.142517694
C       -0.1111652885       -1.3435768748       -2.5474910321
C       -4.5446575692       5.1213152647       1.0712552235
C       -1.2758708204       -0.8041132881       -3.0453679054
C       -3.5856152244       4.2447546215       1.5294724448
Si       -1.1476492603       -0.3717068972       1.4914896454
Si       -5.0423584162       -1.3608013585       -2.091611902
Zr       -2.132780134       2.2788738619       -1.2719444726
C       0.341049663       3.9821753208       -3.0869561697
C       -0.3197633388       5.0757652735       -2.2346651033
H       -7.5062233063       -0.9086331092       -2.0517038882
H       1.1965631328       -0.317180412       2.3534695403
H       -7.1442634651       -2.6356480993       -2.3387580277
H       1.1407887092       0.0144962549       0.5949224641
H       -7.0685145929       -1.9707461531       -0.6862575467
H       0.7360479003       1.3005477032       1.7619361611
H       -5.4761362864       -1.9363056305       -4.4822237343
H       -1.5935930496       -0.3223158675       3.9669937977
H       -5.5182232885       -0.1706301567       -4.241764266
H       -2.1411973683       1.1967140859       3.2011950535
H       -3.9535338063       -1.0160579592       -4.3754985729
H       -3.1150239627       -0.2841610986       3.0246963627
H       -4.2428650785       -3.7410653663       -2.2081611329
H       -0.6532074832       -2.7551532214       2.1329529479
H       -2.9317050088       -2.6723513192       -1.6200914288
H       -2.1906792911       -2.6309739226       1.2202766529
H       -4.2537257342       -3.1360375801       -0.52772817
H       -0.6348278866       -2.536297915       0.3546633093
H       -1.1166863066       5.5633765098       -2.8217561967
H       1.279200067       3.6580976836       -2.6063213018
H       0.4118283566       5.8699914297       -1.9916524701
H       0.6281587117       4.388933383       -4.0743623827
H       -2.4609547604       3.6567782396       -4.0690611713
H       0.6654908097       3.1225864673       -0.1996250694
H       -3.4059718178       1.1528477837       -4.0156804048
H       -1.0452680141       2.6156972198       1.8068845001
H       -3.7312453084       3.6808016565       2.4552741507
H       -5.4648504697       5.2679064146       1.6419900912
H       -5.162561779       6.5249517851       -0.4715763749
H       -3.0917087621       6.2874818655       -1.8175364544
H       -2.1159352116       -1.4473022695       -3.3053101136
H       -0.0324873687       -2.4259724964       -2.4093189624
H       1.9045470076       -0.9818526896       -1.8026018726
H       1.8124130188       1.4718760131       -2.132033231
N       -6.3874376775       1.5807954287       -1.1440236281
C       -4.9644851103       1.500804048       -1.1509777804
C       -8.9543742216       0.6917947522       0.1700378759
C       -6.1939287161       -0.0561673578       1.4135555235
N       -4.2047149272       2.5437355971       -1.1687854847
H       -9.3940036777       0.438591626       1.1527935581
H       -9.5646234747       1.5059464681       -0.2597143889
H       -9.0489715541       -0.1907793931       -0.4836527057
H       -6.0733514689       -1.0292037296       0.9153509548
H       -5.1852326669       0.3232040536       1.6527103437
H       -6.7287550521       -0.220275345       2.3685421847
C       -5.8768238791       3.1156803328       -3.6973010741
C       -7.8993193687       4.182470474       -1.6547475989
H       -6.4015224537       3.6359699511       -4.5206970085
H       -5.1098890202       3.7834519596       -3.273624802
H       -5.3647177457       2.2370033457       -4.1256581733
H       -8.2916628072       4.8287341227       -2.4622051998
H       -8.7355563037       3.964891775       -0.9669371773
H       -7.1317189886       4.7490542437       -1.0983069067
C       -7.1751257586       2.7529494132       1.5393110914
H       -7.6710718596       2.5128451023       2.4989429256
H       -6.1382813403       3.0577198427       1.7529166743
H       -7.6935994613       3.6157154235       1.0908771247
C       -8.4839483924       1.6158667386       -3.2592337724
H       -8.043505666       0.7406954132       -3.7710962009
H       -9.2582533978       1.2446589976       -2.5678066611
H       -8.9853948575       2.2360765945       -4.0259170779
Si       -7.1364764654       2.6184228463       -2.387797954
Si       -7.1624912088       1.2291169602       0.4243812733
95
C36H52N2Si4Zr --> EBIZr_TMS_Int33_TNshift_opt_freq_svp  @ B3LYP/GD3BJ/def2svpp
C       -0.3289932459       -0.114764601       0.0478632486
C       2.0225254681       0.1068301762       -1.101092857
C       0.8295022772       0.1032378421       -0.4565197365
C       -3.0656523336       0.2550408965       1.3966781388
C       1.5614290465       3.1158784683       -1.1405645142
C       -0.8639680385       2.3664763176       1.6863389405
C       2.4524319521       1.7742169825       -3.7501703122
C       -0.5374675029       -0.3201942929       3.1335389523
C       4.430090083       2.0727007186       -1.4592247864
C       -2.0774949624       -3.4495721886       -0.4369773225
C       -0.1917261533       -2.3424953528       -3.8436805896
C       -1.4187143604       -3.0082833212       0.731320991
C       0.105164234       -0.9690757115       -3.6558110115
C       -0.1534176972       -3.677845838       0.8015803239
C       -1.0859022102       -0.3250965221       -3.1970552233
C       -0.0426274719       -4.5174326393       -0.3682726163
C       -2.1049450131       -1.3430438734       -3.0600527248
C       -1.2192677251       -4.3197833865       -1.1713633764
C       -1.5343500737       -2.6032502218       -3.4507990538
C       -3.3986585435       -0.9799952701       -2.5903253862
C       1.1092652723       -5.3213369674       -0.5509400591
C       -3.6636511861       0.3423446994       -2.3031551514
C       2.1058368486       -5.2792733938       0.3995663676
C       -2.6619014189       1.3457344851       -2.4505174512
C       2.0008192966       -4.4446463428       1.5487490416
C       -1.392360534       1.0266162035       -2.8778495724
C       0.8966012257       -3.6465965696       1.7549306568
Si       -1.2025109126       0.5107509816       1.5677229413
Si       2.6221863995       1.7259293125       -1.862930441
Zr       -0.2173913585       -2.0122797059       -1.3432600996
C       -2.2258010446       -3.9434892841       -3.4409124268
C       -1.513789265       -4.9446558319       -2.509815137
H       1.7344392283       3.2220741586       -0.0548317636
H       -3.5975419064       0.6668657293       2.2743824628
H       1.8059006329       4.08192335       -1.6200093048
H       -3.4302795161       0.7767965572       0.4946197133
H       0.4831527504       2.926234193       -1.2823336252
H       -3.3481529704       -0.8067997201       1.2946890668
H       4.7349700064       3.0339065212       -1.913986174
H       -0.9261958715       0.1922015482       4.0334929324
H       4.5894283483       2.1464091399       -0.3700553328
H       -0.8186963182       -1.3841484191       3.2080776404
H       5.0854952786       1.2764407313       -1.8477878684
H       0.5659086195       -0.2610462901       3.1550415168
H       2.9077873962       2.7075508411       -4.1314627133
H       -1.3967820873       2.8132313571       2.5464478957
H       2.9700450963       0.92808571       -4.2325470817
H       0.2161159002       2.5608543896       1.8122690686
H       1.4000002912       1.7607084956       -4.0814489824
H       -1.1924838465       2.8869572639       0.7692703111
H       -0.5628264103       -5.2608457728       -2.9733049699
H       -3.2671675439       -3.8070373759       -3.1050343996
H       -2.1235972698       -5.8625256684       -2.4015604905
H       -2.2871623594       -4.3605256526       -4.4626355
H       0.5157010943       -3.0909614294       -4.204048521
H       -3.0703801714       -3.1266477164       -0.7476649933
H       1.0504083399       -0.4853298752       -3.8760006939
H       -1.8392420134       -2.3580200664       1.4908968549
H       0.8203630248       -3.007946828       2.6379725475
H       2.8134713176       -4.4424945886       2.2802523503
H       3.0016264027       -5.8931532227       0.2709445314
H       1.2059179898       -5.958954272       -1.4335883428
H       -0.6274407851       1.7980299309       -2.9817781894
H       -2.9087852591       2.3841375056       -2.2108888585
H       -4.6605275202       0.6316007865       -1.9581354556
H       -4.1827564427       -1.7358508181       -2.4910872153
N       4.0448421218       -1.3689317185       -1.2651302573
C       2.6214342257       -1.2554162936       -1.2181671916
C       6.4440478944       -0.2425394157       0.3168970319
C       3.6590381347       -0.5986159387       1.6000600413
N       1.8503816458       -2.2907324853       -1.284232724
H       6.9813137133       -0.4234827027       1.2672747204
H       7.1235541168       -0.5209234466       -0.5056225342
H       6.2466492799       0.8381255091       0.2417999547
H       3.3701636372       0.4443787851       1.3879014046
H       2.7349873155       -1.2025692195       1.633069153
H       4.1324816891       -0.6317399477       2.5991933573
C       3.8500073996       -1.8753740201       -4.1929265384
C       4.3391785217       -4.2579465346       -2.3451664982
H       4.1810304959       -2.5326936227       -5.0180189562
H       2.7515682984       -1.937238404       -4.1301307843
H       4.1256563284       -0.8393123308       -4.4551607572
H       4.6898962214       -4.8196742724       -3.2320313641
H       4.85591395       -4.661421878       -1.4582746563
H       3.2584935988       -4.4240733412       -2.2088334086
C       5.3719486417       -3.0240808902       0.8559417894
H       5.726986264       -3.0134222305       1.903666951
H       4.5136984014       -3.71114398       0.7854578139
H       6.1885880213       -3.4298037923       0.2327390997
C       6.520113448       -2.1264668385       -2.727485883
H       6.7559688769       -1.0564033924       -2.8673481897
H       7.0844109233       -2.4898783766       -1.8510705727
H       6.8981522435       -2.6746059946       -3.6107261274
Si       4.6576113231       -2.414254442       -2.5760737191
Si       4.865712791       -1.2810343275       0.321122386
95
C36H52N2Si4Zr --> EBIZr_TMS_TS33_opt_freq_svp  @ B3LYP/GD3BJ/def2svpp
C       0.4819008531       0.3415340058       0.0053581903
C       2.8401773124       0.4601461111       -1.1459191418
C       1.6424382828       0.5102946962       -0.5097526501
C       -2.2293192479       0.4879056945       1.4943721365
C       2.3861908503       3.4546383138       -1.4281431585
C       -0.5138477647       2.9769355268       1.0601520773
C       3.1974342898       1.892443463       -3.9391851953
C       0.4626117138       0.8201963683       3.0430648534
C       5.242744426       2.3819904376       -1.744662012
C       -1.2392935266       -2.8313528716       0.1517578067
C       0.6291155052       -2.2436157921       -3.62192528
C       -0.312710894       -2.4501248193       1.150649649
C       0.9068272526       -0.8557635435       -3.5467221205
C       0.8372151864       -3.2926712511       1.0277686308
C       -0.2901075575       -0.1954710711       -3.1255700956
C       0.6214179334       -4.1541968258       -0.1098344478
C       -1.2852915696       -1.2155309681       -2.8835384189
C       -0.6672851309       -3.8406266573       -0.6723161976
C       -0.700771487       -2.4938172319       -3.1830914491
C       -2.5806436287       -0.8442766678       -2.4285626291
C       1.6066897149       -5.1125988937       -0.462866657
C       -2.873996087       0.4929713281       -2.2584146165
C       2.7419322463       -5.212142563       0.3111939283
C       -1.8960730552       1.4994744836       -2.5082103967
C       2.9470687982       -4.3675960383       1.4401196455
C       -0.6233148019       1.1718388472       -2.9209696685
C       2.022080687       -3.4111509552       1.7963816983
Si       -0.4508898049       1.1213839097       1.4131899675
Si       3.4236218227       2.0038068059       -2.0601261554
Zr       0.6191680767       -1.7069262589       -1.1516097643
C       -1.4225794413       -3.8157590934       -3.1523547681
C       -1.336906369       -4.5865171999       -1.7991768713
H       2.5857592953       3.6424033475       -0.3575692797
H       -2.8283045396       1.1364256889       2.1603693345
H       2.6250588607       4.3794708064       -1.985339191
H       -2.6826211802       0.5164278228       0.487817643
H       1.3040173282       3.262659882       -1.5313592258
H       -2.3138043361       -0.544254546       1.8736644693
H       5.5315387701       3.2972666578       -2.2947133019
H       -0.0434048544       1.3270543704       3.8859405743
H       5.4355586238       2.5551444318       -0.6724810164
H       0.535252967       -0.2541854888       3.2888776891
H       5.887140752       1.5527403693       -2.0786822413
H       1.4936360119       1.2123030168       2.9735689041
H       3.6374230843       2.7908922093       -4.411505815
H       -1.07929265       3.5109512602       1.8465282094
H       3.7042544287       1.0092997574       -4.3637020575
H       0.5015859422       3.4069580005       1.010913536
H       2.1356460956       1.8491376774       -4.2363798876
H       -1.0069789249       3.168647606       0.0903593764
H       -0.7903786603       -5.5306749389       -1.9530627163
H       -2.4800400711       -3.6336978502       -3.4083409842
H       -2.351460007       -4.8791812788       -1.4768317731
H       -1.0240963884       -4.4519125784       -3.9603477321
H       1.3360973871       -3.0100019963       -3.9440543211
H       -2.2255928811       -2.3886996624       0.0092355755
H       1.8403216378       -0.3766039338       -3.8195729831
H       -0.479972263       -1.728642466       1.9431629763
H       2.1859931963       -2.7577827599       2.6580008099
H       3.8553251712       -4.4932923841       2.0350559175
H       3.5073095044       -5.9509868227       0.0587637718
H       1.461873403       -5.7653564976       -1.3282842162
H       0.1229444893       1.9482646711       -3.0983254661
H       -2.1637889606       2.5495610519       -2.3589314716
H       -3.8729790776       0.791673046       -1.9276081142
H       -3.3395403703       -1.6099582585       -2.2433073238
N       4.8749264391       -1.0002497672       -1.1735448107
C       3.4498122071       -0.8994416698       -1.1252309858
C       7.3017345414       0.274498248       0.2522566779
C       4.5216234348       0.1232260463       1.5786006381
N       2.6893029151       -1.9450555204       -1.0704169727
H       7.8017523719       0.255529839       1.2393834847
H       8.004661886       -0.1526225644       -0.4817166878
H       7.1283313059       1.3277372447       -0.0175417363
H       4.2455282716       1.1371167938       1.2439423906
H       3.5871798601       -0.4541187965       1.694474541
H       5.004335636       0.2042705918       2.5705424563
C       4.6739093024       -1.7619958511       -4.039499579
C       5.1744352751       -3.9698952121       -1.9836615245
H       4.9963525784       -2.4903999666       -4.8062442518
H       3.5756387115       -1.8141232293       -3.9631119727
H       4.9500001414       -0.7534733742       -4.3933152199
H       5.573002289       -4.6174790725       -2.7880725099
H       5.6487155485       -4.2697994195       -1.0339361143
H       4.0906197091       -4.1368089907       -1.879244611
C       6.185495464       -2.4025362463       1.1268650138
H       6.5694912547       -2.2737377496       2.1562866939
H       5.306285956       -3.0659600794       1.1602324669
H       6.972473759       -2.907379098       0.5386209584
C       7.3514580194       -1.8844829892       -2.5669946988
H       7.5911240944       -0.8300661599       -2.7923080655
H       7.9175057612       -2.1802335385       -1.6664794958
H       7.7234696476       -2.5028933788       -3.4052696364
Si       5.4895599713       -2.1566478976       -2.3850980232
Si       5.7073159281       -0.7303312925       0.3846460157
95
C36H52N2Si4Zr --> EBIZr_TMS_Int43_opt_freq  @ B3LYP/GD3BJ/def2svpp
C       -0.4380591617       -0.7972307803       -0.0008753717
C       1.9282233303       -0.7363213873       -1.1399457263
C       0.722971527       -0.6517937102       -0.5241262186
C       -3.0397467457       -0.6672959711       1.6899526828
C       1.5309629387       2.2532739839       -1.5052045578
C       -1.5242086412       1.8614143748       0.880225946
C       2.3222636663       0.6136732386       -3.9665532697
C       -0.2781578435       -0.0384868143       2.9755163141
C       4.375277137       1.1133457259       -1.7730369797
C       -2.0923498724       -3.8123348476       0.4987020045
C       -0.2176032105       -3.5211224274       -3.5055712555
C       -0.9837438978       -3.5966843672       1.3549541645
C       0.0155675703       -2.1259868812       -3.4947880737
C       0.0028570743       -4.5861297556       1.0428263769
C       -1.2038780909       -1.4851830644       -3.1107640578
C       -0.4860910751       -5.3467176879       -0.0832102394
C       -2.1739971585       -2.5216174462       -2.8292518134
C       -1.7945683745       -4.849271856       -0.4229691514
C       -1.541289652       -3.7950495702       -3.0606861992
C       -3.4759825889       -2.1551456947       -2.3851407919
C       0.3036296079       -6.3995865186       -0.6199202176
C       -3.7946831579       -0.817932003       -2.2598732098
C       1.5185460917       -6.6822373464       -0.0342034909
C       -2.8417328311       0.1993609008       -2.5521042756
C       1.9934990745       -5.9354753914       1.0822742314
C       -1.5647090647       -0.1184820223       -2.9593126915
C       1.2596908193       -4.9000191613       1.6164374094
Si       -1.3195531049       0.0556146589       1.3988998234
Si       2.5489794046       0.769691676       -2.0909585374
Zr       -0.3001816668       -2.8969414527       -1.0547012431
C       -2.1617804671       -5.159102636       -2.9096402643
C       -2.7123578499       -5.3917132195       -1.4868884454
H       1.7053206898       2.452487654       -0.4322392778
H       -3.6301847141       0.0198244493       2.3241058199
H       1.8018953978       3.1650253572       -2.069192499
H       -3.5716732639       -0.7875453532       0.7290221631
H       0.4483527964       2.0794229997       -1.6364122229
H       -3.0156416563       -1.6462576215       2.1977072814
H       4.6888169335       2.0105892519       -2.3389841551
H       -0.7552593259       0.5161684113       3.8050750786
H       4.5689567414       1.3011007838       -0.703435049
H       -0.126899469       -1.0809036296       3.3087193889
H       4.999615333       0.2613890442       -2.087572302
H       0.7212318151       0.3981715042       2.7976245317
H       2.7771284387       1.4913106251       -4.4633090835
H       -2.0693686987       2.4359180321       1.6522660718
H       2.810577268       -0.2896990308       -4.3694314472
H       -0.543436285       2.3414806958       0.7190220031
H       1.2582609417       0.5832190329       -4.258509594
H       -2.0911103088       1.9289082794       -0.0654598987
H       -2.8877510686       -6.4720282653       -1.3272698864
H       -2.9680655924       -5.3071326071       -3.6532136653
H       -3.6948478951       -4.9045694789       -1.379477773
H       -1.3901116491       -5.9134640721       -3.1373877663
H       0.517939384       -4.2827101352       -3.7687128136
H       -3.0186401997       -3.2391138446       0.5020670587
H       0.9375549457       -1.6293255374       -3.775568384
H       -0.9260499359       -2.8833878534       2.1729311088
H       1.6364668945       -4.3192586637       2.4627965945
H       2.9638952616       -6.1947379722       1.5141425973
H       2.1359209113       -7.494156881       -0.428465751
H       -0.0582768672       -6.987514938       -1.4675840249
H       -0.8328614139       0.6644810911       -3.1682571689
H       -3.1311744396       1.2483410706       -2.4410089086
H       -4.7988952132       -0.5297495448       -1.9352884942
H       -4.2251617845       -2.9218210839       -2.1753858604
N       3.9586868008       -2.197375864       -1.0471379049
C       2.531462589       -2.0960427335       -1.0430700478
C       6.37222547       -0.9799945268       0.425285225
C       3.535587778       -0.9049839261       1.6234304113
N       1.76930566       -3.1364526519       -0.9528478754
H       6.7497107786       -0.8204243441       1.4532712156
H       7.1344615514       -1.5607450259       -0.1192757931
H       6.284985711       0.0052400989       -0.0595612508
H       3.3252909323       0.0989303998       1.2184428773
H       2.5678779278       -1.4243401463       1.7381492775
H       3.9841884105       -0.7864740332       2.6275882788
C       3.8563622447       -2.9922334749       -3.9005482718
C       4.2491962573       -5.1801154189       -1.7940735347
H       4.1720914341       -3.7470830605       -4.644083257
H       2.7546783432       -3.000831483       -3.8560805613
H       4.180397661       -2.0015831607       -4.2645583232
H       4.6738620023       -5.8493018296       -2.5668118711
H       4.6781956361       -5.4654592244       -0.8182532043
H       3.1601160464       -5.3325254748       -1.7318421321
C       5.0519136206       -3.5437726952       1.3964518812
H       5.4058402035       -3.3849114561       2.4323473144
H       4.125628258       -4.141605405       1.4272296942
H       5.820152729       -4.1364079405       0.8680054916
C       6.4785829967       -3.142130143       -2.3240247132
H       6.751425869       -2.0901569968       -2.5205894976
H       7.0019130674       -3.4675119794       -1.4077837201
H       6.8678997817       -3.7554265881       -3.1582147788
Si       4.6069912932       -3.3793250417       -2.2133495946
Si       4.7223074878       -1.8919006405       0.5371701219
95
C36H52N2Si4Zr --> EBIZr_TMS_Int04_opt_freq_svp2  @ B3LYP/GD3BJ/def2svpp
N       -0.2605267031       -1.2267261693       -0.0794906433
C       -0.2069958201       -0.0424850365       -0.3043026792
C       -0.5778564265       -3.1767143407       2.0810589068
C       -2.0830102449       -3.4625410205       -0.609397354
N       -0.1602775757       1.1457822861       -0.5255959216
H       -0.719208172       -4.2465621274       2.3228065551
H       0.3454741519       -2.8356359535       2.5836149724
H       -1.4240200078       -2.6144565743       2.5158719925
H       -2.9480333804       -2.9044222357       -0.2075808063
H       -2.0434967117       -3.286938441       -1.6997579037
H       -2.2658904904       -4.5406782356       -0.4442853622
C       -0.9827406975       3.7176042742       -1.6508126454
C       2.0007326171       2.8870589092       -1.4671672973
H       -0.7231243575       4.787534015       -1.7542251995
H       -1.0650941497       3.2868987954       -2.6651390186
H       -1.9775840201       3.6522072092       -1.1741800339
H       2.3859986121       3.9227118069       -1.5082267888
H       2.7177796375       2.2700307344       -0.9002482279
H       1.9602225069       2.4926559819       -2.4979420296
C       0.986444969       -3.8395499191       -0.5079996941
H       1.0781063316       -3.6475135446       -1.5911497072
H       1.9333453642       -3.5222164395       -0.0379402805
C       0.4150100522       3.5219684906       1.1035676245
H       -0.5562744154       3.4376402601       1.6237815261
H       1.1692085972       2.9924660972       1.7138959343
H       0.6926502075       4.5921607825       1.0739111737
Si       0.3119134922       2.8049348164       -0.6375318842
Si       -0.4818792802       -2.9156072876       0.2173544971
C       8.0039300225       -1.7163002965       -0.3897029026
C       5.6857043425       -1.5799294916       -1.38400279
C       6.8833972896       -1.9826991003       -1.0242661757
C       10.3416084901       -1.4028525456       1.5749771484
C       2.8590661463       -0.8985107529       -2.2423951282
C       10.6140939967       -3.0875713009       -0.9744702356
C       4.01916694       -3.7738496962       -2.5699725727
C       8.8826423766       -4.1246379529       1.3550998845
C       4.9219810122       -1.5427446647       -4.440921044
C       7.4227040634       0.5271234796       2.2481632054
C       5.775330554       2.0201796578       -1.6239414822
C       6.8422534916       -0.7681468479       2.2528227946
C       6.4807646075       1.1628401711       -2.5037014188
C       5.4449932125       -0.6194207414       1.9994903566
C       7.8621292104       1.2105478717       -2.1444755159
C       5.1837446391       0.7990153911       1.8179397203
C       7.9860738657       2.0985903405       -1.0012933472
C       6.4240142394       1.5021744401       1.9645768446
C       6.6761401633       2.5883265364       -0.6763944454
C       9.267321181       2.2762950627       -0.4012586614
C       3.8561192217       1.2273834398       1.5197003909
C       10.3619300291       1.6385194867       -0.9497507149
C       2.8475401501       0.2901151872       1.4514493673
C       10.2386992507       0.7849366759       -2.0842466302
C       3.1049041343       -1.0995971102       1.6430811304
C       9.012157343       0.5536491067       -2.6662346806
C       4.3776214486       -1.558548171       1.8953288084
Si       9.4235302247       -2.5741428257       0.4061410753
Si       4.3927666314       -1.9191336279       -2.6532012236
Zr       6.6511274644       0.1189186716       -0.1501044244
C       6.2929505244       3.5295881603       0.4363602413
C       6.6538224945       2.9854939879       1.83776227
H       2.036166131       -1.0880555597       -2.9559324751
H       11.3299383051       -1.8231110791       1.8382767498
H       2.490939632       -1.1275297558       -1.2280853497
H       10.5013626983       -0.423599831       1.0894276899
H       3.0905350944       0.1809689547       -2.2721809966
H       9.7927220421       -1.2341896788       2.5177792582
H       4.23152415       -2.0393844094       -5.1487538213
H       9.7528821257       -4.6582976048       1.7816234268
H       4.9048683382       -0.4634266378       -4.675315644
H       8.1981001622       -3.8782597961       2.1874210311
H       5.9410183524       -1.9203166296       -4.6426574924
H       8.350382166       -4.8228095451       0.6833923156
H       3.1747535179       -4.0464507291       -3.2302588914
H       11.4939259526       -3.6221789348       -0.5693650528
H       4.9058802323       -4.3511836424       -2.8909743066
H       10.1103359836       -3.7520301258       -1.6997891031
H       3.7667839977       -4.086194569       -1.5426313167
H       10.9695682636       -2.1977808364       -1.524185455
H       6.0785966183       3.5360830837       2.6058066827
H       6.7665782808       4.5189978829       0.2918134639
H       7.7165500384       3.1852418802       2.0529271696
H       5.2053896816       3.7009521643       0.3735007126
H       4.7047617736       2.2183279265       -1.6570362286
H       8.4746479456       0.7497171869       2.4246285006
H       6.063961144       0.6020171407       -3.333499221
H       7.3504286064       -1.7064263153       2.4559704988
H       4.5801501       -2.6250007462       2.0231423955
H       2.2719557244       -1.8009751565       1.5654649527
H       1.8259923635       0.6117648105       1.2412398982
H       3.6373177975       2.2892095764       1.3842093277
H       8.9091154896       -0.1222046154       -3.5188740569
H       11.1312785782       0.2917667512       -2.4789695445
H       11.3496281256       1.7869848962       -0.5031917525
H       9.3850310884       2.9336232067       0.4635885954
H       0.8824745511       -4.930675538       -0.361967511
95
C36H52N2Si4Zr --> EBIZr_TMS_TS14_opt_freq  @ B3LYP/GD3BJ/def2svpp
N       -1.4718317191       0.0848164564       -0.0045384976
C       -0.569248311       -0.5749328966       0.456616113
C       -3.2463783498       0.8447799843       -2.1920221177
C       -3.0529843746       2.5275890934       0.3622197191
N       -0.0257299781       -1.6463325119       0.9032660633
H       -3.7218872884       1.686189365       -2.7295921198
H       -2.7171198855       0.224225717       -2.9364125785
H       -4.048125444       0.2286421361       -1.7461987918
H       -3.8930730007       1.942617663       0.7790451902
H       -2.4304229308       2.8703988214       1.2050184787
H       -3.4757943128       3.4191585       -0.1368506136
C       -1.0527734875       -2.4864325441       3.5821682546
C       -0.5396244792       -4.6407461834       1.4917869364
H       -1.5507043546       -3.3090382717       4.1288888104
H       -0.0258186673       -2.3909699637       3.9760004525
H       -1.5906219933       -1.5535526923       3.8141304255
H       -1.1507711758       -5.1365624769       0.7204942248
H       0.512941549       -4.7492028428       1.1963723295
H       -0.683962339       -5.1846586126       2.4436405902
C       -0.6116698906       2.3891239665       -1.6127731629
H       0.1864273784       2.5211034684       -0.8637696354
H       -0.1798479074       1.810347861       -2.448888756
C       -2.8518749797       -2.6388730746       1.1078997471
H       -3.248639403       -1.6354099514       1.337244469
H       -2.9082565121       -2.7823704621       0.0156027367
H       -3.5040659774       -3.3891537942       1.5934348137
Si       -1.0873508237       -2.845592292       1.729784284
Si       -2.0764571732       1.4808852292       -0.8594851457
C       3.4713600438       0.6677475316       -0.1362637697
C       1.2029621361       0.7915853771       1.0445167013
C       2.359451376       1.0055121631       0.4407564451
C       5.7894392603       0.5583553791       -2.2459842099
C       -0.8965068042       1.1623758569       3.3511276476
C       5.5353164059       2.863535605       -0.2305353705
C       0.4034076206       3.5642622954       1.906900729
C       3.5220505283       2.6193072437       -2.5182299893
C       2.0142834871       1.9342967514       3.8617528508
C       3.4084526208       -1.9270337473       -1.8047491887
C       2.4486612116       -2.8968648848       2.3398433542
C       2.340136226       -1.0840048968       -2.220250564
C       2.7303891281       -1.6209117362       2.8818709079
C       1.1382398119       -1.8325555841       -2.1118042137
C       4.0162535124       -1.2248531453       2.3975934737
C       1.4788638952       -3.1402954065       -1.5832205034
C       4.4646327817       -2.2383605188       1.4686309269
C       2.8959502211       -3.181345315       -1.3865061984
C       3.4663366874       -3.274034516       1.4229377396
C       5.7265628236       -2.0892745706       0.8283556919
C       0.4691423778       -4.1327115226       -1.4751645251
C       6.5103562005       -0.9996006994       1.1402622431
C       -0.8206225072       -3.8197900804       -1.8433801426
C       6.0750461472       -0.019268824       2.0778220283
C       -1.1591109088       -2.5240352162       -2.3397974048
C       4.8467384912       -0.113237568       2.6906075581
C       -0.204259624       -1.5457275333       -2.4821589622
Si       4.5594985004       1.6215610926       -1.2763201776
Si       0.6810894457       1.786695416       2.5166595644
Zr       2.2449023557       -1.3204700977       0.3615963753
C       3.5248875083       -4.5620020613       0.645066524
C       3.7084104797       -4.3372686942       -0.8721594529
H       -1.3135534268       1.9564035807       3.9979902213
H       6.5515952337       1.2111692739       -2.7109270846
H       -1.6736772206       0.8689970172       2.6257556069
H       6.3111398385       -0.1551230764       -1.5848494272
H       -0.6795922993       0.293580937       3.9940722952
H       5.304040404       -0.0097495076       -3.0587429674
H       1.6904734349       2.6491551998       4.6418179866
H       4.1558230069       3.3013676152       -3.1160898346
H       2.2311773134       0.9736324931       4.3598427301
H       2.9763017141       1.9673499364       -3.2245845522
H       2.9563392007       2.312399729       3.4262934562
H       2.7697792961       3.2291613776       -1.9849773926
H       0.1178471274       4.2284384638       2.7443704239
H       6.1356121895       3.5398844864       -0.8679293042
H       1.3380955117       3.9559302131       1.4645821229
H       4.8468186676       3.4812443434       0.374675536
H       -0.3803283455       3.6344214039       1.1351086115
H       6.2164661478       2.3443378343       0.4651996806
H       3.4462106749       -5.2640450767       -1.4146269054
H       4.3396222784       -5.20698706       1.0263609639
H       4.7696887932       -4.1426260877       -1.0958406037
H       2.5876569631       -5.1155188215       0.8223408584
H       1.5806832259       -3.5036739557       2.5792110726
H       4.4622968416       -1.6614212307       -1.8064818077
H       2.1208219531       -1.0828359928       3.6028824452
H       2.4269808782       -0.0778162693       -2.6184095345
H       -0.456220554       -0.5649496062       -2.8904830868
H       -2.1955151304       -2.3165225779       -2.6209193174
H       -1.6042812871       -4.5801160187       -1.7744654798
H       0.7210740021       -5.1380242394       -1.1304832969
H       4.5118733134       0.6460788763       3.3981392225
H       6.7333941569       0.8227355702       2.3088822743
H       7.4916661495       -0.8865330022       0.6702440025
H       6.0851559808       -2.845049718       0.126145498
H       -0.909864293       3.3801561546       -2.0013417216
95
C36H52N2Si4Zr --> EBIZr_TMS_Int14_opt_freq  @ B3LYP/GD3BJ/def2svpp
N       0.1779058092       -0.5459197288       0.0245060599
C       1.4354447597       -0.4423531189       0.2181202632
C       -2.1609501412       -1.0803445159       -1.6309248305
C       -2.2989297467       1.0087063325       0.5728246332
N       2.2429972303       -1.5392357719       0.4845324761
H       -3.0200196836       -0.6366432162       -2.1687330317
H       -1.531513968       -1.6101161432       -2.3693873653
H       -2.5494556957       -1.8358404145       -0.9247565669
H       -2.5987647105       0.2334553731       1.3023302234
H       -1.8324359332       1.8327026193       1.1382211644
H       -3.2204350169       1.3988213188       0.1016102405
C       0.4236088718       -2.2360446827       2.75700606
C       2.4615599934       -4.228154182       1.8553317803
H       -0.0567209425       -3.0837605321       3.2824806361
H       1.1490303853       -1.7781720253       3.4540867518
H       -0.3524287655       -1.4906928314       2.5245766419
H       2.0926747194       -5.2325579717       1.5825392147
H       3.4860734798       -4.1425657396       1.4723348195
H       2.5106738683       -4.1839507284       2.9591167294
C       -0.5856498135       1.4911041833       -2.033913288
H       0.1500840966       2.212353207       -1.6424006163
H       -0.1013451091       0.9461956846       -2.8660482217
C       -0.0345674206       -3.6657602434       0.0808849936
H       -1.035492286       -3.3978077844       0.4617930304
H       0.0348018552       -3.278998453       -0.9452827745
H       0.0465112696       -4.7675585824       0.0538487517
Si       1.2804457323       -2.8829746203       1.1963758224
Si       -1.1552137087       0.2404668622       -0.726182243
C       4.5364020481       0.9769000439       -0.8302248457
C       2.2126611005       0.8587051539       0.3534984725
C       3.340471043       1.0366726898       -0.3474413898
C       7.1386261246       1.39811166       -2.4707640159
C       0.749978729       1.4094182428       3.0384225739
C       5.5491093755       3.7598437415       -1.2954188459
C       0.6366977514       3.5103254465       0.7600588638
C       4.3737354338       2.1619740065       -3.6618261903
C       3.213946224       3.115718095       2.2430912872
C       6.1365684594       -1.8987093555       -1.443229446
C       4.679585852       -1.6823058517       2.6216863553
C       5.0852758811       -1.4761372804       -2.2866313267
C       4.628689746       -0.2648578044       2.5892710436
C       4.0285883865       -2.4269956768       -2.1792855868
C       5.862139868       0.2005691129       2.025815751
C       4.4445097851       -3.4347778971       -1.2310010428
C       6.6318946265       -0.9628481734       1.6531716553
C       5.7422930129       -3.0672801278       -0.7290388038
C       5.8662067093       -2.1356352744       1.98560378
C       7.9352388198       -0.8002600333       1.1081631012
C       3.6383970608       -4.588945395       -1.0527174179
C       8.4455536513       0.4706775547       0.9510305278
C       2.4647222146       -4.7015801399       -1.7665030277
C       7.6801051464       1.6185564901       1.3056376406
C       2.0314008589       -3.6768189141       -2.6577824832
C       6.4099410967       1.4978840168       1.8241284261
C       2.7912974754       -2.5476993702       -2.8631923871
Si       5.4082519056       2.0451403597       -2.0813960175
Si       1.6934541975       2.1885497587       1.6065309901
Zr       4.3946918161       -1.091805286       0.1973821091
C       6.274143072       -3.5633938145       1.7327425739
C       6.6058601364       -3.8352719094       0.2418799234
H       0.4148673082       2.1885294377       3.7476789466
H       7.7111241133       2.1630705179       -3.0273936703
H       -0.1377193681       0.8654782171       2.6768402979
H       7.6829141582       1.1735143852       -1.5373654484
H       1.3768120098       0.6891190938       3.5931448556
H       7.1244103951       0.4824791268       -3.0866453536
H       2.8868745315       4.0472597721       2.7407841379
H       4.8329033907       2.8559102344       -4.3904590044
H       3.7976967946       2.5363947568       2.9761823273
H       4.2636083076       1.1800509071       -4.1568366438
H       3.8840773942       3.3946102998       1.4109898263
H       3.3583716397       2.5313056467       -3.4285570111
H       0.4058156659       4.3115024653       1.4875563591
H       6.0463490879       4.4761626542       -1.9756715307
H       1.1918501888       3.9656646776       -0.0801756737
H       4.5476214325       4.1576854184       -1.0499465936
H       -0.3158678593       3.126034498       0.3668838835
H       6.1325094918       3.7106099924       -0.359327255
H       6.5250300162       -4.9190022414       0.0443884512
H       7.1485069194       -3.8307906511       2.3562148471
H       7.6576371836       -3.5717020884       0.0442984449
H       5.4542882302       -4.2227643023       2.0573124831
H       3.9054429623       -2.3262759092       3.0324843472
H       7.0935129702       -1.3915765635       -1.3325752344
H       3.833623889       0.3468854226       3.0051465385
H       5.100784547       -0.6363771144       -2.9727679279
H       2.4719251198       -1.7678268045       -3.5599282256
H       1.0842647832       -3.8021176207       -3.1895112566
H       1.8458385717       -5.5951008353       -1.6492561161
H       3.9613669929       -5.3923751779       -0.3876743329
H       5.8358737823       2.382614867       2.0969651926
H       8.1145126204       2.6122843063       1.1631882469
H       9.4563040752       0.6045064571       0.5547291403
H       8.5385558206       -1.6738329189       0.8512767053
H       -1.4368548037       2.0580185597       -2.4554635061
95
C36H52N2Si4Zr --> EBIZr_TMS_TS24_opt_freq  @ B3LYP/GD3BJ/def2svpp
N       -0.1680088894       -0.1976308889       -0.145696023
C       -1.4778923452       0.0642473263       0.0015863764
C       2.4751805813       -0.6104685733       1.2292313584
C       2.1901510084       1.6163246087       -0.7732099328
N       -2.2186813135       -1.0442939956       -0.0527978044
H       3.3291313494       -0.0465371709       1.6506506431
H       2.0347217329       -1.2143245003       2.040038698
H       2.873583111       -1.2995262618       0.4658562512
H       2.5206131126       0.9314188074       -1.5754036823
H       1.6154633084       2.426432276       -1.2464429226
H       3.0949192439       2.0617375759       -0.3184639534
C       0.9399024042       -1.9791563508       -1.9556317038
C       -1.5913649119       -3.2498375417       -1.7196205827
H       1.1745167434       -2.9782528845       -2.3698319755
H       0.6405048953       -1.3361902223       -2.8068836634
H       1.8721016771       -1.5529026975       -1.5438173205
H       -1.058736823       -4.2127221109       -1.8429005045
H       -2.5778628843       -3.4488214681       -1.273560947
H       -1.7393307819       -2.8431995716       -2.7378672101
C       0.6678445702       1.6762760498       2.0035990817
H       -0.2415427263       2.2626993695       1.8023192742
H       0.4414332265       0.9964026445       2.8460109009
C       0.1586914823       -3.0512359738       0.8306196702
H       1.2604800288       -3.08615382       0.8055900363
H       -0.1516406821       -2.5991434074       1.7857256166
H       -0.212352778       -4.0882123302       0.8101486221
Si       -0.489724664       -2.0719081066       -0.6569733808
Si       1.2374446959       0.6325463118       0.5312891382
C       -4.5240599564       1.3269099957       1.0864392633
C       -2.1289836896       1.3980879997       0.0223709308
C       -3.328174739       1.4606139229       0.6462123041
C       -7.3203354464       1.5138455638       2.4167192555
C       -0.7924313265       2.1268499309       -2.6636059576
C       -5.6448241385       4.0058246155       1.7793120475
C       -0.4895446211       4.0827281866       -0.2311724592
C       -4.7496310129       2.1112850189       4.0577661301
C       -3.1395026488       3.8317819202       -1.5955608696
C       -6.2464672193       -1.6976202543       1.2234211347
C       -4.249720148       -1.0177835643       -2.551616787
C       -5.3199737659       -1.3663120454       2.2407077853
C       -4.2988562693       0.3851350212       -2.3615613035
C       -4.2567466855       -2.321101939       2.1900265
C       -5.626653165       0.7216378542       -1.9355062019
C       -4.5163122309       -3.1999499488       1.0771039708
C       -6.3686768893       -0.5106281329       -1.8189619636
C       -5.7395405549       -2.7784519985       0.4470032189
C       -5.4818837298       -1.5992301222       -2.1465306568
C       -7.7448179844       -0.4674188974       -1.4631877876
C       -3.6848907085       -4.3287645451       0.8637882842
C       -8.3452850108       0.7524165256       -1.2306670758
C       -2.6585694878       -4.571293351       1.7505688102
C       -7.6047680092       1.9650961743       -1.3215909476
C       -2.390819168       -3.6896610409       2.8371716616
C       -6.2690962413       1.959936153       -1.6591151021
C       -3.1579097996       -2.5657152924       3.0510240638
Si       -5.5650775362       2.2059781264       2.3542377971
Si       -1.6082844736       2.8312237986       -1.1089611198
Zr       -4.3333698832       -0.716557177       -0.0662971632
C       -5.8053832653       -3.0689994087       -2.0821901898
C       -6.4164326022       -3.4607861037       -0.7158145343
H       -0.2034223984       2.8993170038       -3.1904449094
H       -7.9787030696       2.2172804623       2.9595487961
H       -0.1227464298       1.2864667997       -2.4188874111
H       -7.7201016642       1.3896618714       1.3954142511
H       -1.5542544487       1.7511098305       -3.370422102
H       -7.3843125004       0.5395962434       2.930234689
H       -2.8213517474       4.8110098425       -1.9981782275
H       -5.3332400198       2.6730241515       4.8108802801
H       -3.7358085421       3.3325645022       -2.3756513862
H       -4.6569455751       1.0688826098       4.4123946647
H       -3.7961658522       4.0194461646       -0.7279263031
H       -3.7322215431       2.5412264089       4.0211486606
H       -0.2814785541       4.9187430168       -0.9256287854
H       -6.2443863956       4.6236368831       2.4735466964
H       -1.0141750414       4.4996381992       0.6481239901
H       -4.6320480289       4.4432312281       1.7163984893
H       0.4743144583       3.6814940372       0.1119921509
H       -6.104735355       4.0698892409       0.7770933217
H       -6.3618606192       -4.5569135916       -0.5903342679
H       -6.4966231547       -3.3592699718       -2.8967321044
H       -7.4880268546       -3.2082586163       -0.6966610849
H       -4.8731207425       -3.6352384278       -2.2456477302
H       -3.3825660026       -1.5781987443       -2.8934971301
H       -7.1848453989       -1.1780650081       1.0348234169
H       -3.500413797       1.0819430204       -2.5907078597
H       -5.4449662499       -0.6107698749       3.0095891493
H       -2.9560091375       -1.8927788724       3.8890285782
H       -1.5569473962       -3.9162048284       3.5068426154
H       -2.0315859373       -5.457604642       1.6215644771
H       -3.8843812957       -5.0168371992       0.0386950944
H       -5.7119842598       2.8935545412       -1.730270335
H       -8.109193885       2.9148548319       -1.1213363671
H       -9.4087747966       0.793362384       -0.9776784206
H       -8.3315237796       -1.3864298927       -1.4078445426
H       1.4626714496       2.3701801663       2.3341425465
95
C36H52N2Si4Zr --> EBIZr_TMS_Int24_opt_freq  @ B3LYP/GD3BJ/def2svpp
N      -0.6998730244       0.4637158279      -0.0554618226
C      -2.1057536917       0.6841826383      -0.0074942326
C       0.93630226        -0.6265495924       2.2129901411
C       1.6380128267       2.0987200022       0.9952472148
N      -2.949409931       -0.2926456526       0.1540991748
H       1.4639799058      -0.3562085161       3.1468440563
H       0.1231674816      -1.3292874248       2.4665031127
H       1.6551978257      -1.158773126       1.5665324106
H       2.3644169956       1.6319893286       0.3079717713
H       1.2814546197       3.0298204168       0.5235348716
H       2.1784799521       2.3731057294       1.9206034816
C       1.6957121268      -0.5385650461      -1.5013903157
C      -1.0593482956      -0.5425618624      -2.8303920472
H       2.0365028661      -1.2601942095      -2.2672703757
H       1.9039919973       0.4775971656      -1.8810087146
H       2.3131676608      -0.7006326735      -0.6010509771
H      -0.8369316096      -1.3762181816      -3.5216663334
H      -2.1484887523      -0.5123479819      -2.6718630439
H      -0.7570852786       0.3976692586      -3.3215363744
C      -0.9594720804       1.7065669059       2.6500678264
H      -1.3477359315       2.684018282       2.3237000652
H      -1.8276231303       1.0456309641       2.8225172491
C      -0.4664853043      -2.5454443169      -0.5907270089
H       0.0600636632      -2.7544081649       0.3564458197
H      -1.5457668858      -2.6707989431      -0.4058380723
H      -0.1343314873      -3.2872580389      -1.341698169
Si     -0.1532978407      -0.7903225085      -1.1948703558
Si      0.2164265593       0.9227261746       1.3999397317
C      -5.0066364154       2.1515747293       0.9244185163
C      -2.6012671645       2.0670054536      -0.1353429733
C      -3.8369167304       2.2154966485       0.4171468408
C      -7.6782960619       2.5233497071       2.4458591458
C      -0.4333488399       3.1301965821      -2.1469972112
C      -5.9622367937       4.9018643666       1.5175867354
C      -1.2202940073       4.7996369648       0.3443518115
C      -4.9587046946       3.1271290178       3.843000708
C      -3.2071472446       4.4462993207      -1.9302880589
C      -6.8166391857      -0.886601516        1.6526722809
C      -4.8889406501      -0.7836672035      -2.3279310859
C      -5.7667964988      -0.5038442384       2.5231396854
C      -4.7665796978       0.6274320984      -2.3702130219
C      -4.7108969304      -1.4606001416       2.3769305048
C      -6.0370401277       1.1802282165      -2.0086258655
C      -5.1045089311      -2.3855312739       1.3394510706
C      -6.9195061901       0.0811922718      -1.6849309627
C      -6.4155154383      -2.0067126454       0.8762951623
C      -6.1794331032      -1.1454901862      -1.8518246687
C      -8.2553526006       0.3554601548      -1.2787713836
C      -4.236329747       -3.4500152048       0.9784466354
C      -8.6865000447       1.6653364729      -1.2175479869
C      -3.0304852035      -3.5742658333       1.634623398
C      -7.813603945        2.7453053568       -1.5327223011
C      -2.6410477425      -2.6547159854        2.6504883771
C      -6.5081786792       2.5181500359      -1.9109709932
C      -3.4609699392      -1.6129944526       3.0256220516
Si     -5.910822476        3.1419453493       2.2087795476
Si     -1.8338488716       3.5704744543      -0.9627345011
Zr     -4.988200388       -0.062891915       0.0827899989
C      -6.6716780228      -2.5470955287      -1.5958693543
C      -7.2392701515      -2.7169543879      -0.1682073023
H       0.0459917558       4.0528715161      -2.5237904615
H      -8.2773836886       3.2816434098       2.9833185813
H       0.333520313       2.5084809763       -1.6592856689
H      -8.1520948216       2.341607145       1.4648121479
H      -0.8191337868       2.5699217265      -3.0162544234
H      -7.7287025682       1.5879548089       3.0286798218
H      -2.8371757277       5.3923474569      -2.3671664367
H      -5.4387245489       3.7814302375       4.5946135303
H      -3.580536323       3.8149842283       -2.7564601085
H      -4.8917354757       2.1114424741       4.2721475489
H      -4.0619168504       4.6867371846       -1.2727005256
H      -3.9254044669       3.4850254157       3.6826598972
H      -0.8613460465       5.7317795923         -0.1311316861
H      -6.4822274673       5.5953387321       2.2044130792
H      -2.0462196598       5.0652076321       1.0303663219
H      -4.9372993636       5.2820991116       1.3526337769
H      -0.3968746671       4.3939504489       0.9558051467
H      -6.4878719479       4.9178142868       0.5459445191
H      -7.3149441796       -3.793625218       0.0719639779
H      -7.4392108578       -2.8371838335      -2.3390004624
H      -8.2676676672       -2.3241061449       -0.1252255726
H      -5.8239982055       -3.23822983       -1.740955536
H      -4.0994999444       -1.4973914338       -2.564002565
H      -7.7689298948       -0.3670755914       1.543871888
H      -3.8862174022       1.1901814442       -2.6714498546
H      -5.7905870528       0.3018831945       3.2515046438
H      -3.1580063081       -0.9085073802       3.8050712388
H      -1.6735414498      -2.7896267441       3.1424913816
H      -2.3528202501      -4.3917312431       1.374046007
H      -4.528116753      -4.1641667009       0.2034519972
H      -5.8380795728       3.347205692       -2.1423120246
H      -8.1883891793       3.7708083692        -1.4648133148
H      -9.7181743049       1.8814314238         -0.9246733175
H      -8.9427498351      -0.4615397006        -1.0493903259
H      -0.4319077317       1.8449048703       3.6123288952
89
C36H48N2Si2Zr --> EBIZr_iPr_int0_opt_freq_svp_empi @ B3LYP/GD3BJ/def2svpp
C      -1.9714839083      1.6973685344     -0.2773800364
C      0.2498214134      0.759634972      0.4733625014
C      -0.9951331898      0.8919171513      0.0719037841
C      -4.0833556911      3.5446797521      -1.4958579891
C      3.0506186835      0.2548430948      1.5362363585
C      -4.8673026594      0.8927477315      -0.1689462035
C      1.3369612335      -2.0494329124      0.4605083514
C      -3.4300740272      0.85633909      -2.8910680296
C      0.6174022673      -0.7914926778      3.1629269976
C      -0.5608105727      4.7614200057      -1.6023821541
C      1.1240683224      4.1392720802      2.1063555196
C      -0.5705272393      3.5161029651      -2.2803708577
C      0.5963432366      2.9568066934      2.6741759972
C      0.7460194304      2.9654509959      -2.2053976453
C      -0.831984257      3.0885708495      2.7131160831
C      1.5623821233      3.8979011081      -1.4494013855
C      -1.1642255674      4.3688955906      2.1198002413
C      0.7383919348      5.0073827369      -1.066161318
C      0.0610166273      5.0065466461      1.7208128695
C      -2.5307899175      4.7388822885      1.9735987818
C      2.9207105186      3.5669787478      -1.1704962166
C      -3.5102799987      3.8770417028      2.4240187205
C      3.4339001841      2.3851587966      -1.6640488852
C      -3.1815406662      2.6185071445      3.0006999825
C      2.6347988961      1.4771429073      -2.4191544241
C      -1.8687127875      2.2176771813      3.138847122
C      1.3087534376      1.7457100832      -2.6767993978
Si      -3.5454922978      1.7499619556      -1.2205112995
Si      1.2895059743      -0.4190070792      1.4252753667
Zr      -0.1517284619      3.010829857      0.209887296
C      0.2106099412      6.3244597445      1.0066890722
C      1.1419039035      6.1833993484      -0.2146509406
H      3.7214511628      -0.4495433231      2.0626628555
H      -5.1214442465      3.5827709662      -1.8750475981
H      3.4360164979      0.4018954006      0.5116605026
H      -4.0435368085      4.1007516684      -0.5424342042
H      3.1113486171      1.2317465731      2.0465924863
H      -3.4444791732      4.0732813206      -2.2246042403
H      1.2115985456      -1.5872642858      3.6509465137
H      -4.4037302637      0.8594091222      -3.4166504538
H      0.6377853264      0.0927164692      3.8239761289
H      -2.6851171143      1.3242693507      -3.5603115281
H      -0.4300511605      -1.139772779      3.1018006779
H      -3.1264831887      -0.1962688893      -2.7427918363
H      1.9801123017      -2.7976168037      0.9612910323
H      -5.8491823238      0.8873745674      -0.6787980162
H      0.3224051593      -2.4776267565      0.3644541109
H      -4.5812350354      -0.1540540881      0.0404971614
H      1.7284208153      -1.8829496042      -0.5593825113
H      -4.9793641652      1.4096295803      0.800661488
H      2.177635285      6.0393411163      0.1335713481
H      -0.7833303765      6.6708234054      0.6745988878
H      1.1349600472      7.120256066      -0.8033667687
H      0.5968273349      7.1056695655      1.687774899
H      2.1814408286      4.3469985397      1.9519841626
H      -1.4207475025      5.4245514662      -1.5002333828
H      1.1741961752      2.1279785175      3.0719459875
H      -1.4084196656      3.0742397974      -2.8106861166
H      0.6860846899      1.0403534093      -3.2330958927
H      3.0810890035      0.5450679508      -2.7769873438
H      4.4810216383      2.133346258      -1.4719869767
H      3.5430427015      4.2602166983      -0.6010611461
H      -1.6197061026      1.2412814548      3.5605414426
H      -3.9878279738      1.9556379217      3.326714759
H      -4.5632521811      4.1558880898      2.3224562579
H      -2.7958861518      5.700273823      1.5252341234
N      4.9782671464      3.219585843      1.9343368021
C      5.9730787454      2.336147388      1.3317922418
C      4.7577476956      4.4021899727      1.7467938612
H      5.3954436618      1.5808508987      0.7722900812
C      6.8996830426      3.0680799281      0.3596423894
C      6.7343310437      1.6113879074      2.4424007153
N      4.3576822776      5.5431415403      1.5451743584
H      7.6024223127      2.3603649281      -0.1137705158
H      6.3235966179      3.5657038677      -0.4404187147
H      7.4914740036      3.8385918106      0.8875889589
H      7.3220315046      2.3286106179      3.0434540246
H      6.0299698442      1.0923225746      3.1135507689
H      7.4257903695      0.8657495585      2.0124888056
C      4.7871481496      6.7748303489      2.2115843669
H      5.3261366859      6.5176385963      3.1437605971
C      3.5532819327      7.6013394258      2.5748465798
C      5.7413584233      7.5410168395      1.2920004062
H      3.8481840657      8.5152335235      3.1198223566
H      3.0079511082      7.8995994853      1.6623702419
H      2.8650056117      7.0201971157      3.211910595
H      6.0705419292      8.4807071419      1.7698899431
H      6.6353989746      6.935709256      1.06132705
H      5.2388851708      7.7882010573      0.3400609541
89
C36H48N2Si2Zr --> EBIZr_iPr_Int02_opt_freq_svp @ B3LYP/GD3BJ/def2svpp
C      -1.6303379799      0.3548014881      0.1671161198
C      0.4974550579      -0.8524564585      0.8212059803
C      -0.4745690638      0.0213715215      0.7001957922
C      -4.4431982715      1.5493472065      -0.5466732548
C      2.8083412      -2.6360354425      1.8361698631
C      -2.141987604      3.4314168285      0.3903629307
C      0.5004908729      -1.8345609555      3.7763159512
C      -3.3827900201      1.3962226863      2.299172327
C      2.4792404611      0.2638298759      2.7818420014
C      -3.1020723432      -2.6749439202      0.3057580998
C      -0.9091911671      -2.4827685039      -3.082333294
C      -2.0736568428      -2.8997325232      1.2587232751
C      0.2343020063      -1.6642956231      -2.8967565132
C      -1.2181330547      -3.9295741674      0.7412645041
C      -0.2170523034      -0.311603312      -2.8155914052
C      -1.7129028451      -4.2827271041      -0.5701900518
C      -1.6609721809      -0.3232509571      -2.9278831827
C      -2.8633580285      -3.4660934341      -0.8565705141
C      -2.092115868      -1.6903887408      -3.0217641945
C      -2.3661478997      0.9070951601      -2.9853515771
C      -1.0730995882      -5.3187048392      -1.3051797395
C      -1.659701737      2.0846643261      -2.8845947824
C      0.006383202      -5.9750690814      -0.7512140468
C      -0.2437601774      2.093870011      -2.7035383565
C      0.4960636937      -5.6231573107      0.5376203351
C      0.4746453412      0.9210463419      -2.6668173749
C      -0.0944500275      -4.6168088893      1.2746920237
Si      -2.8627080543      1.684074721      0.4927328738
Si      1.5428766129      -1.3016322346      2.278578047
Zr      -1.0558617486      -1.6806146406      -0.7100186641
C      -3.5138046433      -2.1916693167      -2.9842366077
C      -3.6511059796      -3.4880325954      -2.1462669289
H      3.6275270496      -2.1847359653      1.2499224918
H      -5.301156508      1.9128050621      0.0489500936
H      3.2492814238      -3.0831759347      2.7464746263
H      -4.4014843425      2.1494758927      -1.4699541463
H      2.3646346885      -3.4444129312      1.2324184373
H      -4.6508814366      0.5012139586      -0.8289061926
H      3.1627696466      0.0692637031      3.6299126889
H      -4.1168817337      2.1527567573      2.6366628788
H      3.0710830153      0.6237768149      1.922751153
H      -3.8394246834      0.396508551      2.4205714003
H      1.776581555      1.0634444974      3.0794669341
H      -2.5043071565      1.443888241      2.9684014631
H      1.1415205158      -1.9590948817      4.6696811844
H      -2.8764183961      4.1808734962      0.7414764907
H      -0.2483087886      -1.0535923385      4.0045961509
H      -1.2446905528      3.508402848      1.0313499637
H      -0.0443605287      -2.7809311444      3.6215930764
H      -1.8421104153      3.6936842542      -0.6374929621
H      -3.302496151      -4.3427883655      -2.7494926114
H      -4.1496405082      -1.4045086313      -2.5417241883
H      -4.7209124838      -3.6773431015      -1.9456410465
H      -3.9138225207      -2.3715019953      -4.0011078291
H      -0.8772361321      -3.5629929654      -3.2029671683
H      -3.9259879546      -1.9717945333      0.4317072663
H      1.2733502567      -1.9900529969      -2.8440684093
H      -1.9908215251      -2.4201177512      2.2314243716
H      0.2765092809      -4.3692485773      2.269905239
H      1.3523757633      -6.1641194366      0.9503650617
H      0.4934561564      -6.7826474463      -1.3052869889
H      -1.4557969018      -5.6173652702      -2.2849749128
H      1.5579254606      0.921714296      -2.5310743341
H      0.2714062634      3.0533111418      -2.6005721776
H      -2.1917430183      3.0383257725      -2.9466260159
H      -3.4472888234      0.9120925978      -3.1319497632
N      3.5852934513      0.1699595327      -0.6762910093
C      3.5334257289      -0.9144420713      -1.2291667286
N      3.3179741008      -2.0022971466      -1.7449541375
C      4.1889935058      1.4291852306      -1.090779132
H      3.3899894698      2.188064194      -1.0020913375
C      4.1136207253      -3.2260250198      -1.6903922163
H      4.6268415638      -3.2790924189      -0.7114752455
C      5.3017290224      1.8045152534      -0.1078147818
H      6.1271728754      1.0717514937      -0.162086042
H      5.7059853121      2.8043646375      -0.3445849071
H      4.9187756437      1.8154324508      0.9262361441
C      4.6794217134      1.4025121945      -2.5402055148
H      3.858411124      1.149646672      -3.23375612
H      5.0848953706      2.3870605866      -2.8323508149
H      5.4786036876      0.6490823557      -2.6667599579
C      3.1736479381      -4.424070242      -1.8090903546
H      2.6545942781      -4.4135272365      -2.7843571322
H      3.735603006      -5.3708820153      -1.7226473682
H      2.4070477047      -4.3979575119      -1.0179739765
C      5.1731884342      -3.2095809671      -2.796365938
H      5.8560993194      -2.3500475472      -2.6750687154
H      5.7741897083      -4.1360389066      -2.7730890397
H      4.6919491822      -3.1291749026      -3.7872582061
89
C36H48N2Si2Zr --> EBIZr_iPr_Int2_svp_opt_freq @ B3LYP/GD3BJ/def2svpp
C     -0.4026931995     -0.799395437     -0.0474567928
C     0.3353659181     -3.0993962922     0.9950392936
C     0.0157592261     -1.9824265563     0.5207392713
C     -0.7872906854     2.2151537323     0.8287718456
C     1.6422134674     -5.8866803092     1.1838515696
C     2.0155461541     1.1962314268     0.0053312971
C     -0.6851970714     -5.164091189     3.0341551012
C     0.6885150882     0.2506171418     2.5812539596
C     2.0418314147     -3.7609258149     3.3668349193
C     -3.2250826829     -0.975115611     1.2737382509
C     -3.6805816349     -1.0915333549     -2.7034639878
C     -2.9051599359     -2.3207148312     1.5798441
C     -2.6649504488     -1.7558679957     -3.4128901508
C     -3.834996378     -3.1597525147     0.8862138974
C     -1.5009260911     -0.9202345309     -3.4066050988
C     -4.6852036785     -2.3036808916     0.0901862664
C     -1.828468125     0.2682173959     -2.6559545465
C     -4.2664118081     -0.9402735333     0.299922276
C     -3.1590873623     0.1098852703     -2.1300324402
C     -0.8982368486     1.3332719089     -2.6040601768
C     -5.7223110936     -2.8802909697     -0.6846800509
C     0.3219534572     1.1908829346     -3.2327039087
C     -5.9223535517     -4.2494956991     -0.6447253229
C     0.6684831178     -0.007462295     -3.9162152322
C     -5.1070349538     -5.0841976219     0.167625024
C     -0.2254298518     -1.0541872372     -4.0098828561
C     -4.0764114497     -4.556485618     0.9231779492
Si     0.3518734694     0.6958251635     0.7635786568
Si     0.8085199106     -4.4520116628     2.1079216441
Zr     -2.1000957251     -1.768336616     -0.8277117076
C     -3.9142363505     1.0567045272     -1.2355588035
C     -4.8913120559     0.2868511471     -0.31974368
H     2.6199544392     -5.5833975188     0.7675723716
H     -0.3213507941     2.9812001562     1.4766338124
H     1.8213913459     -6.7380029511     1.8670977198
H     -0.9690790488     2.6785953112     -0.1529110248
H     1.0184070399     -6.250633895     0.3483822488
H     -1.7677053882     1.9630399569     1.2718507333
H     2.3884734676     -4.5477318686     4.0629060383
H     1.1217416758     1.1067729879     3.1318559745
H     2.9269586433     -3.3392871468     2.8570668058
H     -0.2442024608     -0.049746005     3.0944244077
H     1.5802627751     -2.9509539065     3.9596009958
H     1.3901078438     -0.5992935511     2.6553108758
H     -0.3624901644     -5.9643291018     3.7261400435
H     2.4520802114     2.0601428461     0.5415858692
H     -1.199577691     -4.3879364782     3.6281091704
H     2.7314933741     0.3573672012     0.0780157605
H     -1.4232116176     -5.6013384971     2.3389537308
H     1.9137648377     1.4586930948     -1.0602736284
H     -5.7718279375     -0.0233555036     -0.906705066
H     -3.1935443214     1.6142179533     -0.6150244903
H     -5.2733615354     0.9653304783     0.4642893528
H     -4.4711010451     1.815413729     -1.8202436941
H     -4.6919352077     -1.4685801609     -2.5787614247
H     -2.7440156781     -0.103111763     1.7126531272
H     -2.765396373     -2.7050860287     -3.9338941203
H     -2.1449462219     -2.6499952945     2.2824639558
H     -3.4705122897     -5.1958440584     1.5686212899
H     -5.3094198759     -6.1591052668     0.2015554437
H     -6.7359596092     -4.6958631279     -1.2240344048
H     -6.3886783581     -2.2473669632     -1.2780654527
H     0.0325179371     -1.9664129374     -4.554247548
H     1.6515034043     -0.0855458576     -4.3895572008
H     1.0363865753     2.0190651304     -3.2195701424
H     -1.1580301257     2.2660339518     -2.1022409904
N     0.9861476159     -3.7118471412     -2.2930040857
C     -0.1441019777     -3.8369334187     -1.9244157949
N     -1.3757678802     -3.8548191655     -1.6817707347
C     -2.1789635314     -5.0946799993     -1.8624958457
H     -3.2083027469     -4.8110556405     -1.6040227277
C     2.3195136677     -3.6094247755     -1.7080468617
H     2.2114850541     -3.7906525346     -0.6274554653
C     3.2329926636     -4.6607050911     -2.3326112294
H     4.242263959     -4.583302317     -1.8928463109
H     2.8524207523     -5.6793169901     -2.1428954532
H     3.3148449817     -4.5131669576     -3.4240172788
C     2.8155399048     -2.1774728439     -1.9080042029
H     2.0882821357     -1.4586826359     -1.4976967167
H     3.7794145944     -2.0459498039     -1.3858357215
H     2.959448737     -1.9561362619     -2.979652467
C     -2.1409983573     -5.5685266036     -3.3155194018
H     -2.7708569353     -6.4671747537     -3.4353122999
H     -2.5164755251     -4.7938224268     -4.0034591367
H     -1.11078811     -5.8304712083     -3.6187592325
C     -1.7118013321     -6.1806259641     -0.8965943792
H     -0.7108383512     -6.5515246303     -1.1822398313
H     -1.6543480699     -5.7895168816     0.1292958581
H     -2.4133516774     -7.0326271371     -0.9092416171
89
C36H48N2Si2Zr --> EBIZr_iPr_TS1_svp_opt_freq2 @ B3LYP/GD3BJ/def2svpp
C      -0.4060804496      -0.0280887876      0.0278204856
C      0.9197709266      1.7673331318      -1.3164077503
C      0.1758108408      0.9945147022      -0.6219023423
C      -2.4867221886      -1.4680000294      1.826246512
C      1.1628132026      2.5288448175      -4.3429356373
C      -2.751693876      1.5493562875      1.2380641154
C      2.6169314711      4.1540510723      -2.2780036549
C      -0.5405437383      0.5400342301      3.0683313159
C      -0.4355518725      4.2832357644      -2.3456574717
C      0.1369938204      -3.2751534726      0.2217026945
C      0.3924303764      -2.2170290046      -3.6156209393
C      0.9331869604      -2.4706297548      1.0725924288
C      0.179192477      -0.8209968859      -3.7368163187
C      2.2845785654      -2.5856027515      0.6370521378
C      -1.0904657254      -0.5224268406      -3.1436197843
C      2.3009675991      -3.4705590273      -0.5118320366
C      -1.5981762246      -1.7472860073      -2.5720634101
C      0.9588966629      -3.8742340121      -0.7798901572
C      -0.6585706264      -2.7962623926      -2.8579590296
C      -2.8426229481      -1.7522286622      -1.8904493233
C      3.5473811279      -3.8474172908      -1.0884318249
C      -3.5386597099      -0.5685614589      -1.7695860805
C      4.7123120727      -3.3668291562      -0.533423447
C      -3.0352955463      0.6406358237      -2.326513025
C      4.6929523112      -2.477308485      0.5850437225
C      -1.83850312      0.6718230455      -3.0112400859
C      3.5074056385      -2.0809649197      1.1606214783
Si      -1.5226470407      0.1287576536      1.4889727869
Si      1.0476019183      3.1191523716      -2.542457233
Zr      0.7378940041      -1.3306625986      -1.2507433813
C      -0.8027599673      -4.2510657136      -2.5065427165
C      0.4903008221      -4.7913752777      -1.8732053883
H      1.3710165373      3.3990410688      -4.9931313279
H      -3.2606916807      -1.2853703743      2.5949061997
H      1.9905880642      1.809372445      -4.4732672704
H      -2.9909861019      -1.8262301208      0.9128277618
H      0.2385650293      2.0525391472      -4.7082256263
H      -1.8359139111      -2.2775760627      2.2011787315
H      -0.3753465174      5.1376033473      -3.045886895
H      -1.2031397751      0.5410519164      3.9546036259
H      -1.3888455714      3.7546849842      -2.5230327993
H      0.2761413561      -0.1797603398      3.2587598463
H      -0.4703462232      4.6864287243      -1.3170529567
H      -0.0851098672      1.543739203      2.9917797051
H      2.6809925107      4.942924656      -3.050799028
H      -3.3071001495      1.7735748342      2.1682786931
H      2.6306573994      4.6526429917      -1.2935063208
H      -2.2160803145      2.4653300841      0.9273003932
H      3.5256123947      3.5316086069      -2.3573293455
H      -3.48112566      1.3077696848      0.4465645242
H      1.2751631445      -4.8710738155      -2.6453743284
H      -1.6374681143      -4.3726798479      -1.7960829971
H      0.3281110697      -5.8175141412      -1.4915887909
H      -1.0696042457      -4.8494552054      -3.3977551214
H      1.2407954927      -2.7637815556      -4.0238105212
H      -0.9396335048      -3.408630995      0.3189376575
H      0.8163214717      -0.1199694598      -4.2662169691
H      0.5928358616      -1.91471841      1.9398105934
H      3.4959417295      -1.4083355098      2.0214985918
H      5.6418300709      -2.1114837873      0.9881237384
H      5.6768638524      -3.6682745409      -0.953261024
H      3.5767408893      -4.5440204583      -1.9309431604
H      -1.4724313506      1.6028429192      -3.4423831269
H      -3.6173878979      1.5599019239      -2.2149910295
H      -4.4968707587      -0.5531151009      -1.2420388085
H      -3.2414808143      -2.6808162892      -1.4730772178
N      3.4296737457      1.0251300454      0.3203888231
C      3.5910763484      2.1658056099      1.1894597124
C      2.9303435028      0.6138746968      -0.6974631837
H      3.8777607079      1.7419568226      2.1688877172
C      4.7614495414      3.0267407639      0.6986066075
C      2.3028134172      2.9674278092      1.3911039518
N      2.7952205166      -0.2682623171      -1.6279505656
H      4.9665648075      3.8316730429      1.4255302141
H      5.674975081      2.4179940579      0.5862720718
H      4.5235791783      3.4872525904      -0.2738288139
H      1.9959068947      3.4773075204      0.4680065792
H      1.4768299358      2.3076208177      1.6966442895
H      2.4714137366      3.7197125183      2.1817657362
C      4.0360465238      -0.5494126635      -2.4117922472
H      4.7446648508      -1.0594343786      -1.7381283084
C      4.6846651485      0.748292837      -2.9029856461
C      3.7314806151      -1.4747875661      -3.580189748
H      5.610758207      0.521160579      -3.4595839375
H      3.9999408641      1.2965805577      -3.5723521773
H      4.9517589106      1.4128956767      -2.0644071189
H      4.6681066978      -1.7254747663      -4.1079189743
H      3.281042716      -2.4144101789      -3.2310784707
H      3.0466842027      -0.9939326791      -4.2984861378
89
C36H48N2Si2Zr --> EBIZr_iPr_TS12_opt_freq_svp @ B3LYP/GD3BJ/def2svpp
C      -1.5669886947      0.6119981213      0.0736888483
C      0.7693160351      1.2081216591      0.9041267214
C      -0.4991490815      1.150920924      0.6544829822
C      -4.566163564      -0.3381407294      -0.1360060234
C      3.6058213314      1.2912092834      2.1537781757
C      -3.8868286339      2.6816445344      0.1776487277
C      1.2096099574      0.5506659002      3.9424797017
C      -3.3491001273      0.7026483191      2.4480442454
C      1.4415407415      3.3690180969      2.8774241607
C      -0.937360792      -2.4533104685      0.7759813196
C      0.4178422617      -1.6764465311      -2.9058953336
C      0.0558474659      -1.8911962127      1.6171817106
C      0.7852596638      -0.3188373111      -3.0864835858
C      1.3333533071      -2.353224209      1.1567928684
C      -0.4059469075      0.4674351601      -3.0627263986
C      1.102399005      -3.1488701789      -0.0268797684
C      -1.5115536433      -0.4339220399      -2.8368957186
C      -0.3126669391      -3.1761571694      -0.2822651866
C      -0.9861165257      -1.758467837      -2.6730293524
C      -2.8395588179      0.0598701739      -2.8836620216
C      2.1943437258      -3.7892906828      -0.6693309424
C      -3.0408084944      1.4056241149      -3.0927971701
C      3.458994218      -3.670962181      -0.1268385131
C      -1.94610383      2.3062147107      -3.2592306014
C      3.6843563784      -2.895814089      1.0440256226
C      -0.6456404372      1.854437654      -3.2522740864
C      2.6498299626      -2.2304285566      1.6721758481
Si      -3.3221431115      0.9157895536      0.5574278816
Si      1.75642123      1.5534301415      2.4218373796
Zr      0.0961277368      -0.6719218177      -0.6221242175
C      -1.7786570657      -2.99363136      -2.340933639
C      -0.9844020002      -3.9252502301      -1.4051779362
H      4.0088621137      2.0049945079      1.4159122033
H      -5.3847034385      -0.4765307647      0.5946628452
H      4.1573535506      1.4293275456      3.1023624638
H      -5.0202513718      -0.0079517434      -1.0843277047
H      3.815803685      0.2807170029      1.7701112294
H      -4.0997621915      -1.3252347205      -0.3065835326
H      1.9735955837      3.6301871095      3.8116283323
H      -4.3535539112      0.8932871779      2.8716166199
H      1.7756958865      4.0646520544      2.0895778062
H      -3.0487284102      -0.3237267613      2.7308143211
H      0.3617325809      3.5410004206      3.039471542
H      -2.6353992133      1.3991397953      2.9259335944
H      1.6818478006      0.9669056449      4.8526330289
H      -4.8924323017      2.8779272174      0.5954370654
H      0.1135796187      0.6139945901      4.0731511533
H      -3.1835621215      3.4080345669      0.6246400601
H      1.4817036649      -0.5167928769      3.8889826494
H      -3.9159253644      2.8709007835      -0.9083093487
H      -0.2110211987      -4.450873078      -1.9892881745
H      -2.7167192285      -2.6886605925      -1.8450765972
H      -1.6508156444      -4.7117396855      -1.0065421985
H      -2.0778677434      -3.5443165998      -3.2538335843
H      1.1142274821      -2.5134347617      -2.9160672472
H      -2.0118204247      -2.3366247376      0.9137024082
H      1.784351484      0.049982441      -3.2911442666
H      -0.1338514394      -1.2867186337      2.4986472297
H      2.831074302      -1.6563478791      2.5818694643
H      4.694420101      -2.8382819883      1.4592340472
H      4.3022758658      -4.1845789663      -0.5974033445
H      2.0294281418      -4.4070920332      -1.5565563379
H      0.2000601728      2.5284306783      -3.3976788606
H      -2.1531055982      3.3694872174      -3.4129624862
H      -4.0611488939      1.7968808337      -3.1454899444
H      -3.6823988585      -0.6243267827      -2.7792270262
N      2.3211064766      2.7441145547      -1.9751406314
C      2.8524689773      1.7301105618      -1.5715368347
N      3.2856988138      0.613005175      -1.284955784
C      4.5792315666      0.1126126617      -1.790415096
H      5.0313193976      0.882023514      -2.4461302249
C      2.2577453464      4.1126943894      -1.4741356269
H      2.3827770292      4.7590414764      -2.3613083274
C      5.5303842403      -0.140788244      -0.6218436148
H      6.499958444      -0.517888785      -0.9932217034
H      5.7101774226      0.7854513902      -0.0517530703
H      5.0981251424      -0.8871247651      0.0635786746
C      4.343949502      -1.1505949225      -2.6198154225
H      3.7463320665      -0.9338095575      -3.521242807
H      5.3079735033      -1.5794555138      -2.9462310765
H      3.8089001055      -1.9041867631      -2.0187334943
C      3.3859566522      4.4200316911      -0.4883407078
H      4.3728454944      4.2323392416      -0.9471778376
H      3.3474106955      5.4771152318      -0.1724400595
H      3.2948678866      3.788168607      0.4099898623
C      0.8685551874      4.3796399719      -0.8847932808
H      0.7984073745      5.4283601434      -0.5459231729
H      0.0811034587      4.1977132042      -1.6338368577
H      0.6780408216      3.7055680511      -0.0347552151
89
C36H48N2Si2Zr --> o_TS1_iPr_svp_opt_freq @ B3LYP/GD3BJ/def2svpp
C       -0.3419395287       -1.3813477315       -0.1782996178
C       1.8935761391       -0.2471880928       0.5600714186
C       0.7458682983       -0.7157839225       0.2635176588
C       -3.3662807508       -2.11667107       0.4543091281
C       4.8448882817       -0.0620012148       1.3325687029
C       -2.5141788888       0.8218353031       -0.0561615223
C       2.8121173111       -0.7145716742       3.5283491532
C       -1.5969763937       -0.667301746       2.4562344349
C       2.7619995738       2.0471507674       2.2816707418
C       0.2580004821       -4.1124897358       1.1501664931
C       0.8750311266       -4.4742913486       -2.7788862569
C       1.4107692393       -3.4479377127       1.6376513381
C       1.2515676885       -3.2858042835       -3.4399456759
C       2.5587049365       -4.1520516908       1.1534927033
C       0.1397140728       -2.3864194203       -3.4058115445
C       2.0845739415       -5.2189557469       0.300822937
C       -0.9319442495       -3.0563396309       -2.7100208787
C       0.6479059128       -5.1556132942       0.264560811
C       -0.4426450523       -4.3225725433       -2.2464681073
C       -2.20282023       -2.4397088183       -2.6215252951
C       3.0087380798       -6.1450738714       -0.2463661136
C       -2.3684616657       -1.1755058861       -3.1444380927
C       4.3454931432       -6.0400120794       0.0872987095
C       -1.2917889858       -0.4852217041       -3.7738920684
C       4.8113437655       -4.9903236136       0.9288367338
C       -0.0550670784       -1.0771699558       -3.9181050861
C       3.9452787249       -4.0420738056       1.4379145069
Si       -1.9455819597       -0.863207307       0.5954412386
Si       3.0595342062       0.2146963469       1.8903553578
Zr       1.0810794673       -2.8391249327       -0.8427663554
C       -1.2028900191       -5.3412229965       -1.4420266899
C       -0.2628950122       -6.0947514142       -0.4823381782
H       5.0946435973       0.5299576942       0.4352857761
H       -4.0289918463       -2.0114580679       1.3333611235
H       5.5523229495       0.2170341946       2.1352363273
H       -3.9830297484       -1.9577735694       -0.4454190124
H       5.0082697386       -1.1259801247       1.0857946695
H       -2.9997671182       -3.1589078324       0.436058488
H       3.4373192085       2.3865447413       3.0892866794
H       -2.4843081447       -0.3019717701       3.0068303007
H       2.9202431062       2.7007967388       1.4072553931
H       -1.2925151653       -1.6318723285       2.9045357596
H       1.7216900556       2.1958616461       2.6251109627
H       -0.7700776323       0.047766224       2.6215445114
H       3.4005378901       -0.2267777609       4.3286856681
H       -3.4118504597       1.1838503245       0.4798144646
H       1.7502363062       -0.700725046       3.8344047589
H       -1.7100462504       1.5681613089       0.0793097563
H       3.1357211052       -1.7682400114       3.4751043442
H       -2.7454239155       0.7726195975       -1.1339311949
H       0.3516073146       -6.8062838439       -1.0585916764
H       -1.9852563287       -4.824597694       -0.8593835518
H       -0.8579327512       -6.7059472357       0.2208616102
H       -1.7313003121       -6.0627086728       -2.0953370596
H       1.5028946865       -5.3582465213       -2.6716760555
H       -0.7676426947       -3.8535152452       1.408193706
H       2.1918800524       -3.1076367296       -3.9543321309
H       1.4096071617       -2.6139538359       2.3310989189
H       4.3099069223       -3.2433842106       2.0883764089
H       5.8770839784       -4.9356619509       1.1705759775
H       5.0618511059       -6.7698612706       -0.3010500035
H       2.6602339927       -6.9644760857       -0.8820329966
H       0.7649077708       -0.5561490866       -4.4178273385
H       -1.4633297959       0.5213447268       -4.1670471914
H       -3.3478142351       -0.6911192645       -3.0883318825
H       -3.0357092553       -2.9678779329       -2.1567218261
N       2.4483866673       0.5119118416       -2.4073614885
C       2.7125665011       -0.4764771413       -1.7724007075
N       3.041510458       -1.6995244749       -1.5936184987
C       4.2001298979       -2.1226942249       -2.4474913312
H       3.9069080956       -1.9498771794       -3.5013531024
C       2.3272204187       1.9482502407       -2.2677426724
H       2.2854262923       2.3396537684       -3.2990427542
C       5.4407829308       -1.2749909939       -2.1580942641
H       6.257608966       -1.5604512395       -2.8438985509
H       5.2424355322       -0.1988639911       -2.2991457231
H       5.7822468084       -1.4309343169       -1.1218515386
C       4.4953711709       -3.5972834824       -2.241321381
H       3.6134222118       -4.2280172648       -2.4217217085
H       5.2948192114       -3.9212077377       -2.9300709766
H       4.8288814153       -3.7778223699       -1.2100979318
C       3.5526383174       2.5441801382       -1.5714759943
H       4.4769024382       2.306740393       -2.1265960074
H       3.4593133218       3.6423379856       -1.5086931252
H       3.6435353206       2.1402472921       -0.5517995636
C       1.0042400409       2.2982057199       -1.5745696673
H       0.8520515381       3.3913478153       -1.603083619
H       0.1591026858       1.8046959285       -2.0822906084
H       1.0153099649       1.9567362845       -0.5283489547
89
C36H48N2Si2Zr --> EBIZr_iPr_Int1_svp_opt_freq @ B3LYP/GD3BJ/def2svpp
C      -1.0970999116      0.6460890238      0.0006388174
C      1.0690884761      1.3549923717      -1.2309077368
C      -0.0437235216      1.1961881472      -0.4990751977
C      -3.2848575411      -0.233660539      2.0374855606
C      1.0317424766      2.045980021      -4.3408339535
C      -3.0786036463      2.6986764913      1.0712671657
C      2.9478124405      3.4469807188      -2.5109406006
C      -0.9327469121      1.5467384971      2.9235923378
C      -0.090471207      3.9925472371      -2.1779954525
C      -1.0974338262      -2.5576432495      0.4085144694
C      -1.017359048      -2.1605022241      -3.5000080539
C      -0.0790371967      -1.9206005519      1.1636902112
C      -0.9343838728      -0.7773091639      -3.7962028011
C      1.1598333206      -2.5692965407      0.8674190073
C      -2.0219889733      -0.1277450073      -3.1283935214
C      0.8932935691      -3.5826561701      -0.1265548065
C      -2.7357317278      -1.1404119811      -2.3776857678
C      -0.5050493955      -3.5194916149      -0.4649763749
C      -2.0892584497      -2.3988912005      -2.5986762693
C      -3.8830671487      -0.7815885892      -1.6187597041
C      1.9296545129      -4.4614690032      -0.5256347467
C      -4.308860984      0.5277219366      -1.6284094515
C      3.1818856339      -4.3223445478      0.0466095395
C      -3.6095862578      1.5245699769      -2.3705032206
C      3.4543517566      -3.2922416148      0.9875871973
C      -2.4871761667      1.2154275805      -3.1054774743
C      2.4676591849      -2.4086913064      1.3842516087
Si      -2.1036671216      1.1349625044      1.4921018845
Si      1.2182514259      2.6886927303      -2.571016693
Zr      -0.2629191509      -1.0537646857      -1.3596815314
C      -2.4686639308      -3.7320571957      -2.0137714351
C      -1.2478760164      -4.4372705036      -1.3971634074
H      1.4108018302      2.8107525548      -5.0440278207
H      -3.9434271057      0.1399256419      2.8435046164
H      1.6285040041      1.1279036281      -4.481937283
H      -3.9245600653      -0.5662397655      1.2027101167
H      -0.0109355614      1.82736402      -4.61844855
H      -2.7452438988      -1.1126551342      2.430992402
H      -0.1430917633      4.764887984      -2.9672130148
H      -1.5034470717      1.8154275626      3.8322781858
H      -1.0891973822      3.533526917      -2.0726569261
H      -0.2699248319      0.701004832      3.179943006
H      0.1443125086      4.4958525567      -1.2224517549
H      -0.2886929775      2.4047449288      2.6603060384
H      3.0500611246      4.1887450316      -3.324975766
H      -3.5729218419      3.1046764688      1.9736448565
H      3.1633271788      3.958770966      -1.558892707
H      -2.4027325358      3.475317745      0.6696312124
H      3.7188015641      2.670885875      -2.662555599
H      -3.8526501085      2.5017868372      0.3116704347
H      -0.5692273057      -4.7700572814      -2.202912999
H      -3.2391764135      -3.5847410522      -1.2387383918
H      -1.5726709834      -5.3580747117      -0.874675755
H      -2.9281094397      -4.3791601545      -2.7835486636
H      -0.3510099035      -2.9248540499      -3.8945737206
H      -2.1623629902      -2.3418116749      0.488082568
H      -0.2152265144      -0.3177411616      -4.4661747447
H      -0.2210461962      -1.1558108184      1.9216042408
H      2.6809415308      -1.6169907661      2.106876546
H      4.4647137929      -3.1955034609      1.3948920948
H      3.9846897925      -5.0100981976      -0.2360771978
H      1.735251302      -5.256998588      -1.2503968993
H      -1.9721351036      1.9859552175      -3.6813585746
H      -3.9792351332      2.553810385      -2.3568813074
H      -5.2000729503      0.8128092836      -1.0621888042
H      -4.4345608063      -1.5444234886      -1.0625064762
N      3.2469826531      0.3618387855      -0.2927246945
C      3.6680622764      1.3433622778      0.6832162837
C      2.203142035      0.3405856762      -1.0212649236
H      3.8857575555      0.7462373073      1.5926943112
C      5.0120482094      1.9512366975      0.2532991539
C      2.6702874098      2.4254187018      1.1255455458
N      1.853742434      -0.7395627497      -1.8223355116
H      5.4456468501      2.5625062267      1.0652969898
H      5.7245845406      1.1486083461      -0.0022278856
H      4.8894238283      2.5940015449      -0.6344663349
H      2.426074558      3.1321871752      0.3173663456
H      1.7271079767      1.9771814143      1.4770308706
H      3.1063951078      3.0040174301      1.960369059
C      2.9267169998      -1.6050438287      -2.3265844385
H      3.4096297312      -2.1011262105      -1.4689052733
C      3.9958390051      -0.7880285333      -3.0669161552
C      2.3636970208      -2.6677819633      -3.2664231879
H      4.7965362287      -1.4532438097      -3.4374481678
H      3.549957849      -0.268988848      -3.9358904794
H      4.4501113105      -0.0401437229      -2.4003846848
H      3.1615094881      -3.3668313343      -3.5715084371
H      1.5749723972      -3.2622550425      -2.7838490725
H      1.9474339899      -2.2000358779      -4.177126275
89
C36H48N2Si2Zr --> EBIZr_iPr_Int1_TMSshift_TS1 @ B3LYP/GD3BJ/def2svpp
C     0.8552076613     1.0412305585     -0.1239578034
C     -1.4935278714     1.1255397809     -1.2356550488
C     -0.3460785262     0.9098240535     -0.5895100274
C     3.3653608207     0.7252424628     1.6996578718
C     -2.1252145493     0.6295451422     -4.267264738
C     1.8711716804     -1.7281406787     0.5881796971
C     -4.0402240138     -0.306567476     -2.0815708396
C     0.5327919099     0.0057320376     2.7381036473
C     -1.3022383641     -1.7104742505     -2.3585552825
C     2.2298851949     3.9486409075     0.4801745321
C     1.4121951434     4.0066273438     -3.4147561076
C     1.17433428     3.5473513131     1.3322538374
C     0.8212810167     2.758987231     -3.7362349572
C     0.1381760603     4.5240566426     1.2425369886
C     1.6954493689     1.7342539443     -3.2553909086
C     0.5687455783     5.527982398     0.2986599014
C     2.7968519142     2.383297308     -2.575067934
C     1.843056516     5.1240127198     -0.2314707291
C     2.6038606635     3.8006005313     -2.6685381732
C     3.8222919507     1.59480288     -1.9833213777
C     -0.2135582981     6.6997482409     0.126173713
C     3.7596986772     0.2233323731     -2.0928140001
C     -1.3874476544     6.8326956345     0.8402677291
C     2.6834044636     -0.4135742496     -2.7780541147
C     -1.8446037793     5.8058513476     1.715940568
C     1.6656674949     0.3175794444     -3.3477148516
C     -1.1023257146     4.6597225307     1.9152850478
Si     1.6693921662     0.0419129347     1.2212202862
Si     -2.2171338966     -0.063707087     -2.5089181418
Zr     0.616558447     3.0560992838     -1.2069210217
C     3.4899952164     4.879596992     -2.1053956165
C     2.6896272085     5.8638143047     -1.2312592552
H     -2.769254562     0.0396431008     -4.9457180393
H     3.8661593123     0.0318878818     2.4006350102
H     -2.4816074436     1.6752065124     -4.282736792
H     4.0067827477     0.8289600522     0.8076880861
H     -1.1017867795     0.6131362848     -4.6776870327
H     3.3047703382     1.7100549115     2.1941519115
H     -1.5952597674     -2.410041883     -3.1631043858
H     0.9408955284     -0.6526583523     3.5276262783
H     -0.2080563236     -1.5745720468     -2.3961833389
H     0.3865905175     1.0079310142     3.1795367728
H     -1.5411828461     -2.1871292853     -1.3903373058
H     -0.4644141277     -0.3771189253     2.4534160038
H     -4.5009881535     -1.0510994075     -2.758039727
H     2.2437182429     -2.3954370114     1.387736422
H     -4.16129181     -0.6589942281     -1.0421789889
H     0.9028442042     -2.1227892528     0.230944758
H     -4.5948887717     0.6423530749     -2.1762644028
H     2.5805895742     -1.76906295     -0.2554990719
H     2.039283214     6.4825146302     -1.8750025182
H     4.2877041932     4.4168297737     -1.5010076703
H     3.3813326566     6.5676553815     -0.7290823328
H     4.0011511259     5.4287322377     -2.9173422328
H     1.0096987746     4.9794556703     -3.6884694505
H     3.1783551503     3.4233132411     0.3752192177
H     -0.0964945363     2.6143224227     -4.2996279691
H     1.1786289063     2.7066097467     2.016559785
H     -1.4446170938     3.8790836397     2.6000938398
H     -2.7943747861     5.9374605667     2.2423172854
H     -1.9890940158     7.7394556463     0.7266981139
H     0.1238135966     7.4981132939     -0.5400950664
H     0.8530379657     -0.178047505     -3.8808090959
H     2.6727659263     -1.5046393372     -2.8534194424
H     4.5483175558     -0.3933349427     -1.6521513562
H     4.6610566568     2.0754062107     -1.4721511598
N     -3.3293701724     2.4572303672     -0.2365279478
C     -4.2007282722     2.5113517557     0.8694842877
C     -2.2565250649     2.4158395366     -0.8721371512
H     -4.1651917734     3.521334814     1.3442710991
C     -5.6542092711     2.282552184     0.429972654
C     -3.7873349692     1.4924752049     1.9492192012
N     -1.5478690068     3.4637617508     -1.4608764409
H     -6.3374225118     2.3756325927     1.2926853688
H     -5.953492518     3.0238318699     -0.3312204022
H     -5.7705483662     1.2750432     -0.0062414087
H     -3.8718204913     0.4639153209     1.5542370612
H     -2.7356885224     1.6544493481     2.245843572
H     -4.4237233075     1.5843722898     2.8493226837
C     -2.3056132413     4.6821146912     -1.7943671415
H     -2.5951301671     5.1968007369     -0.8627682863
C     -3.5871143012     4.3655044537     -2.5842959467
C     -1.4606013401     5.6329978483     -2.6410273558
H     -4.1034359527     5.3039266504     -2.8555026396
H     -3.3328716431     3.8312033105     -3.518491725
H     -4.2821862268     3.7404321432     -2.0069235244
H     -1.975472168     6.6032825273     -2.7514783352
H     -0.4796832131     5.8318654623     -2.1898451428
H     -1.3033266152     5.2112173558     -3.6495854755
89
C36H48N2Si2Zr --> EBIZr_iPr_Int1_TMSshift_Int1 @ B3LYP/GD3BJ/def2svpp
C     -2.5421777999     0.0057857207     0.0832640781
C     -4.7864207385     0.8257519129     -0.9527970553
C     -3.741514842     0.2909714475     -0.3127884952
C     -0.1471782105     -1.0866490667     1.7551338337
C     -5.9477679275     0.0463055843     -3.7762101646
C     -2.6729655315     -2.7803403209     1.27756086
C     -7.7848315877     0.3664113324     -1.3673181371
C     -2.8268312248     -0.323827029     3.1151594176
C     -5.8251424825     -2.010006764     -1.4172464043
C     0.0167408874     2.1084699906     -0.0124064625
C     -1.3272045425     1.8965649892     -3.7416516811
C     -0.9542009344     2.3161652767     0.9941642278
C     -2.407132194     0.976609918     -3.747118774
C     -1.530110858     3.604420336     0.7901639487
C     -1.9402718635     -0.2311365726     -3.1383801066
C     -0.9173448797     4.1755381859     -0.3854398795
C     -0.5841254961     0.0010316418     -2.6900367839
C     0.0075970438     3.2127581741     -0.9158349822
C     -0.2143837409     1.3336552605     -3.0645311963
C     0.1277060585     -1.0357519456     -2.026648923
C     -1.2371428514     5.5084345778     -0.7566694257
C     -0.4809623782     -2.258916656     -1.850816957
C     -2.1619677423     6.2087998507     -0.0092343183
C     -1.8075242767     -2.4945233251     -2.3162745795
C     -2.7992249964     5.6233392695     1.1228456301
C     -2.5317368289     -1.5062391095     -2.9443438911
C     -2.4869456944     4.3425302203     1.5275804798
Si     -2.0250055837     -1.0256419759     1.5489916799
Si     -6.0666127374     -0.198233799     -1.9014726701
Zr     -2.0957593683     1.7518071154     -1.3279646945
C     1.1033051354     2.0181301378     -2.8215163331
C     0.9027273008     3.3708406861     -2.1136564896
H     -6.8371756911     -0.3919223011     -4.2664456181
H     0.1184411209     -1.810304535     2.5480555022
H     -5.9274932771     1.123667747     -4.0202136596
H     0.3350668378     -1.4155057263     0.8189263994
H     -5.0551556455     -0.4205179309     -4.2241268967
H     0.2855553344     -0.1117729692     2.0383431312
H     -6.4427205932     -2.6783100748     -2.0454628331
H     -2.5992913254     -0.954054032     3.9951921227
H     -4.7725378851     -2.3281013299     -1.4999684755
H     -2.4859855366     0.7028103413     3.3394131489
H     -6.131234819     -2.1562422674     -0.3652376917
H     -3.9247165284     -0.2874648519     2.9929960516
H     -8.5548419352     -0.298722328     -1.803303762
H     -2.4847537945     -3.4142313775     2.1641528627
H     -7.8789883337     0.3544998159     -0.2686414131
H     -3.7612460954     -2.7654333459     1.0874028645
H     -7.9826588501     1.4005271224     -1.695570499
H     -2.1874787549     -3.2508279912     0.4058652809
H     0.4513381563     4.0922713123     -2.817688811
H     1.7440912669     1.3695376164     -2.2016460439
H     1.8838890363     3.7960357932     -1.8268079422
H     1.6471918053     2.1671080473     -3.772279953
H     -1.3409488508     2.8865863091     -4.1905349315
H     0.653791196     1.2282708664     -0.0885220358
H     -3.3796584467     1.1343996547     -4.2054546221
H     -1.1637813337     1.665690531     1.8359923146
H     -2.9445843955     3.9031571348     2.4169823941
H     -3.5322410317     6.2084491048     1.685455573
H     -2.4100352203     7.2385399103     -0.283695713
H     -0.740010141     5.9811343314     -1.6077782286
H     -3.540937237     -1.7018430475     -3.3071646979
H     -2.2534249628     -3.4830250757     -2.1738111847
H     0.0597793169     -3.0689858374     -1.3530511397
H     1.1536406764     -0.86981408     -1.686453152
N     -5.9960335592     2.7048100865     -0.1011036527
C     -6.2933160451     4.0398696429     0.378892741
C     -4.9845654476     2.3242068991     -0.7837895352
H     -5.6251008931     4.816084023     -0.0386283201
C     -7.7470469465     4.4033691165     0.0462748811
C     -6.1009896185     4.0348704062     1.9030616561
N     -3.953809303     2.9749727726     -1.4659429762
H     -8.0139409629     5.3850595707     0.4777528175
H     -7.920693642     4.452106029     -1.0416235199
H     -8.4262921775     3.6382712348     0.4619524318
H     -6.7902538278     3.3075266651     2.3668792432
H     -5.0728758266     3.7396234064     2.1614522394
H     -6.2991881807     5.0355836805     2.3292250427
C     -4.2531506016     4.2431472168     -2.1567212458
H     -4.3024085004     5.0682708823     -1.424189297
C     -5.5865120132     4.1757798356     -2.9187981943
C     -3.172712036     4.6010203531     -3.1777325685
H     -5.8101303161     5.1519193404     -3.3849484155
H     -5.5168328167     3.4190228719     -3.7210292142
H     -6.4313967325     3.8997398622     -2.2766101617
H     -3.3075083629     5.6438812266     -3.5141379301
H     -2.1614938835     4.5190735343     -2.7611286057
H     -3.2470595038     3.9471933925     -4.0626065091
89
C36H48N2Si2Zr --> EBIZr_iPr_Int1_TMSshift_TS2 @ B3LYP/GD3BJ/def2svpp
C                    -2.29472   1.05572   0.0 
C                    -0.11303  -0.12013  -0.7395 
C                    -1.11691   0.55216  -0.21075 
C                    -4.71499   2.75882   0.92307 
C                     2.31208   0.11761  -2.83269 
C                    -1.84522   3.89234   0.95399 
C                     3.82608  -0.15469  -0.14949 
C                    -2.6459    1.72712   2.97824 
C                     1.92605   1.95005  -0.32611 
C                    -5.05077  -0.46906  -0.52002 
C                    -2.98112  -1.11777  -3.79971 
C                    -4.42665  -0.90814   0.68301 
C                    -1.69942  -0.52336  -3.66184 
C                    -4.41857  -2.33713   0.66666 
C                    -1.89009   0.84953  -3.31365 
C                    -5.012    -2.76454  -0.58092 
C                    -3.30979   1.06776  -3.17177 
C                    -5.32903  -1.59535  -1.34588 
C                    -3.98576  -0.16272  -3.46962 
C                    -3.79642   2.36061  -2.82214 
C                    -5.29869  -4.13626  -0.79492 
C                    -2.89215   3.37638  -2.6188 
C                    -4.99222  -5.04564   0.19867 
C                    -1.48705   3.15381  -2.74695 
C                    -4.34784  -4.63384   1.40198 
C                    -0.98436   1.92033  -3.09068 
C                    -4.04657  -3.30497   1.63521 
Si                   -2.89336   2.3395    1.2019 
Si                    2.09858   0.12586  -0.9458 
Zr                   -2.73731  -0.75132  -1.32155 
C                    -5.47794  -0.35206  -3.51845 
C                    -5.93837  -1.57998  -2.71834 
H                     2.63573   1.10975  -3.19744 
H                    -5.00102   3.62858   1.54322 
H                     3.07755  -0.61881  -3.13551 
H                    -4.89793   3.02222  -0.13359 
H                     1.37316  -0.14341  -3.34915 
H                    -5.38502   1.92391   1.1919 
H                     2.87286   2.5083   -0.46194 
H                    -2.93405   2.50787   3.707 
H                     1.11004   2.46891  -0.85785 
H                    -3.24264   0.82437   3.20077 
H                     1.67777   1.96721   0.75177 
H                    -1.58338   1.47553   3.14975 
H                     4.52711   0.59339  -0.56552 
H                    -2.07462   4.65673   1.71983 
H                     3.77338   0.02973   0.94058 
H                    -0.77017   3.64496   1.01999 
H                     4.25854  -1.15312  -0.29384 
H                    -2.02392   4.33325  -0.04148 
H                    -5.64605  -2.50133  -3.2536 
H                    -5.96388   0.54966  -3.11046 
H                    -7.04431  -1.59649  -2.66654 
H                    -5.82267  -0.4359   -4.5657 
H                    -3.1691   -2.14874  -4.10391 
H                    -5.28221   0.56798  -0.76064 
H                    -0.7424   -1.00417  -3.84501 
H                    -4.15343  -0.29118   1.53279 
H                    -3.57298  -2.99279   2.57055 
H                    -4.10064  -5.3868    2.15627 
H                    -5.23126  -6.10418   0.05983 
H                    -5.78273  -4.46325  -1.71968 
H                     0.08919   1.75581  -3.18586 
H                    -0.80043   3.98624  -2.56896 
H                    -3.24929   4.37569  -2.3536 
H                    -4.87083   2.54184  -2.73233 
N                     1.40753  -1.75895  -0.71325 
C                     2.09248  -3.03029  -0.46284 
C                     0.07347  -1.54008  -0.74534 
H                     1.35101  -3.83264  -0.55128 
C                     3.17779  -3.3429   -1.5043 
C                     2.60796  -3.10202   0.98331 
N                    -1.02789  -2.28615  -0.98523 
H                     3.64801  -4.31522  -1.27332 
H                     2.74065  -3.40927  -2.51401 
H                     3.97167  -2.58194  -1.5397 
H                     3.38565  -2.34882   1.18151 
H                     1.77729  -2.92925   1.68965 
H                     3.0343   -4.1007    1.18877 
C                    -0.89068  -3.65165  -1.51516 
H                    -0.2764   -4.24137  -0.81377 
C                    -0.21377  -3.66857  -2.89527 
C                    -2.23509  -4.35049  -1.57101 
H                     0.10439  -4.69319  -3.15801 
H                    -0.91991  -3.32656  -3.67112 
H                     0.66973  -3.01353  -2.92896 
H                    -2.11863  -5.37787  -1.9584 
H                    -2.68152  -4.408    -0.57163 
H                    -2.9389   -3.82201  -2.2371 
89
C36H48N2Si2Zr --> EBIZr_iPr_Int1_TMSshift_Int2 @ B3LYP/GD3BJ/def2svpp
C     -2.7002730967     0.7559788203     0.0092292822
C     -5.0493377567     1.1987821469     -0.8706819869
C     -3.9569845366     0.7328197992     -0.3528444581
C     0.0376233318     0.2148986841     1.3963153671
C     -7.2409490881     0.0946268464     -3.1343961378
C     -1.5986466733     -2.0862992143     0.1800783426
C     -9.7871715918     0.2778056805     -1.5022920763
C     -2.6064795504     -0.6684693383     2.7063617731
C     -7.3609676333     -1.0878127728     -0.2652037796
C     -1.4296609354     3.895689138     0.8635305161
C     -2.8599617166     4.0717870433     -2.891708094
C     -2.1978819666     3.0692469985     1.7117403406
C     -3.1409857781     2.7144787717     -3.2106613312
C     -3.479476849     3.6745474814     1.8673227119
C     -1.9893727608     1.9462860265     -2.8682272127
C     -3.4668536796     4.9160721009     1.1226239844
C     -1.032552411     2.840118647     -2.2577033447
C     -2.2127136424     5.0102134467     0.4331440684
C     -1.5952141717     4.1654247754     -2.2540620105
C     0.2331999071     2.3341735122     -1.8491069044
C     -4.5671579514     5.8042072317     1.2510411173
C     0.5265120059     1.0074906398     -2.0764536995
C     -5.6555482231     5.4222881406     2.0036327881
C     -0.4273496434     0.125287403     -2.6638130278
C     -5.7054786112     4.1531012204     2.654336493
C     -1.674854896     0.5716328341     -3.0352863183
C     -4.6349466825     3.2886526305     2.6007979531
Si     -1.7150544789     -0.4079742186     1.0483396187
Si     -7.9016249286     0.3340496251     -1.3850748031
Zr     -3.1613463871     2.9209485695     -0.6821556624
C     -0.9507602823     5.4146892286     -1.703689234
C     -1.7692145859     6.054087088     -0.5571750233
H     -7.5178056797     -0.9121712144     -3.4996237197
H     0.5868668372     -0.5339877242     1.9968877212
H     -7.6795792386     0.8360981068     -3.8262969288
H     0.5896409069     0.3743622868     0.4559994781
H     -6.1432819179     0.1857570703     -3.170016395
H     0.0537975791     1.1658038701     1.9573662318
H     -7.7641042994     -2.0445043266     -0.6483134267
H     -2.0788565002     -1.4069180111     3.339192221
H     -6.262492537     -1.1683271366     -0.2189211904
H     -2.6882768936     0.2713154564     3.2826707917
H     -7.7354993309     -0.9518798533     0.7650288185
H     -3.6331855424     -1.0391302262     2.5309123334
H     -10.0584363161     -0.6974812728     -1.9493370081
H     -1.0764049688     -2.8306949763     0.8101260624
H     -10.296714028     0.3416773143     -0.5258261853
H     -2.6086155818     -2.47501293     -0.0450990851
H     -10.1903227645     1.067745037     -2.1591345736
H     -1.0535693926     -1.997071302     -0.7754933259
H     -2.6581520295     6.5570736736     -0.9752875662
H     0.0549688368     5.1597813182     -1.3307894633
H     -1.16699824     6.8481142741     -0.0743696042
H     -0.7967496461     6.1580054874     -2.5068494116
H     -3.5175208869     4.9141204607     -3.0891351406
H     -0.4022601125     3.6887580169     0.5678497953
H     -4.0367926912     2.3338457529     -3.6945285326
H     -1.8619877888     2.1666031027     2.2067497899
H     -4.6508853218     2.3302672941     3.1271771017
H     -6.5977526344     3.8816539333     3.2249655349
H     -6.5024385351     6.10681296     2.1143775914
H     -4.5300749432     6.7885837862     0.7811909149
H     -2.4135558038     -0.1066183553     -3.4695064486
H     -0.1568823316     -0.9235862155     -2.8142237212
H     1.5099081548     0.6161796704     -1.8004089924
H     0.9784467513     2.9983746503     -1.4027694814
N     -7.3636616548     1.9399221342     -0.779049434
C     -8.1135540342     2.7601537946     0.2069072182
C     -5.9921784887     2.2128571475     -0.854756956
H     -7.4397422772     3.5893675588     0.465996247
C     -9.4125108474     3.3645640699     -0.3390522676
C     -8.3541262506     1.9813041892     1.5067679931
N     -5.4563470332     3.4453162298     -1.0076460649
H     -9.7679892699     4.1602398239     0.3400924629
H     -9.2585018085     3.8078824197     -1.33692894
H     -10.2165826244     2.6175230136     -0.420506092
H     -9.04097179     1.1309090259     1.3519917418
H     -7.4013972267     1.5908489157     1.901247864
H     -8.8041481823     2.6387584705     2.2727742508
C     -6.2442220712     4.4091232317     -1.802395165
H     -7.273114544     4.4085888353     -1.4171077033
C     -6.358378007     3.9863937637     -3.2792811666
C     -5.7616876265     5.8544343395     -1.6807534567
H     -7.1441004919     4.5797842722     -3.7817688182
H     -5.4194357734     4.1459036822     -3.8321655807
H     -6.6321639634     2.9227928822     -3.3619567289
H     -6.2017025993     6.4653013074     -2.4888565946
H     -6.0647949553     6.2937033547     -0.7219974664
H     -4.666085926     5.9351139232     -1.7524127808
89
C36H48N2Si2Zr --> EBIZr_iPr_Int1_iPrshift_TS1 @ B3LYP/GD3BJ/def2svpp
C     -0.5685973758     0.2296803522     0.3000895645
C     -2.8948018388     0.6351228793     -0.8714227486
C     -1.7420404927     0.3669258339     -0.2002530841
C     1.9843992955     -0.8962845283     1.5837956498
C     -3.6411642995     -0.6500703425     -3.6003601878
C     -0.6653662184     -2.3933678457     1.8271348171
C     -5.3848546132     -1.4034387003     -1.1306693943
C     -0.3089510736     0.191369572     3.4063456798
C     -2.6019056547     -2.3893275541     -1.2640808615
C     2.0522419505     2.9834827648     0.112468174
C     0.1187152596     2.7084071388     -3.4062120686
C     1.2567576514     2.6735564897     1.2370428598
C     -0.5446502597     1.4548388925     -3.3608420259
C     0.2485818541     3.6864980744     1.3553427964
C     0.4156518933     0.4758453775     -2.9584075585
C     0.4198503075     4.5940878539     0.2457421614
C     1.6627114933     1.1643836202     -2.7006194892
C     1.5057569304     4.1114765898     -0.5648504505
C     1.4665885766     2.5587195142     -2.9772008324
C     2.7925096641     0.4250362598     -2.2512797137
C     -0.394207259     5.7505515091     0.1507720685
C     2.6882809004     -0.9421395026     -2.1057718365
C     -1.3470357304     5.9743827728     1.1261213276
C     1.469990654     -1.623420945     -2.3969308537
C     -1.547626588     5.0533743386     2.1898477382
C     0.3511328812     -0.9362037922     -2.811619622
C     -0.7682276439     3.9197052552     2.311072401
Si     0.1178667483     -0.673031305     1.7745866256
Si     -3.6543449121     -0.879820817     -1.7153863599
Zr     -0.0889953706     2.1709464488     -0.9470960549
C     2.4899366505     3.6546088771     -2.8281897516
C     2.0225064276     4.7344389541     -1.8343853581
H     -4.3492221456     -1.3417672785     -4.0931192879
H     2.3940575657     -1.4828612241     2.42708284
H     -3.9126954785     0.3793416357     -3.889586142
H     2.1938809496     -1.4426501825     0.6473985639
H     -2.635474793     -0.8556769992     -4.0084635135
H     2.5362515744     0.0576497472     1.532801248
H     -2.8427956723     -3.2219301308     -1.9517731683
H     -0.0449689512     -0.4610300676     4.2599171349
H     -1.5188778542     -2.2017511761     -1.3075334039
H     0.2148586948     1.151382672     3.546422747
H     -2.8365315074     -2.7257747397     -0.2392690759
H     -1.3946990734     0.3921446191     3.4541321808
H     -5.5940275701     -2.3955851594     -1.5752887588
H     -0.2646933693     -2.9737836617     2.6793789333
H     -5.3937088052     -1.5260820872     -0.0323284568
H     -1.7616856941     -2.3252687257     1.9446326843
H     -6.2131806381     -0.7337442776     -1.4033188067
H     -0.46037517     -2.9564377332     0.9003387979
H     1.2145053564     5.3292012714     -2.2964817321
H     3.4376789762     3.2160632427     -2.4742956507
H     2.8467028631     5.444935923     -1.6285763318
H     2.7148025531     4.1175786722     -3.806401646
H     -0.3456558998     3.6509762582     -3.7000708912
H     2.9177518888     2.4063947009     -0.2113340189
H     -1.5794096463     1.2697788118     -3.6374438989
H     1.4525832806     1.8845205385     1.9538983786
H     -0.9186866482     3.2200192347     3.1366117939
H     -2.3261339347     5.2591198534     2.930518526
H     -1.9651950743     6.8753629161     1.0813381364
H     -0.2395187911     6.4718952277     -0.6565285913
H     -0.5734795106     -1.4632656238     -3.0475791862
H     1.4284662216     -2.7111972977     -2.2879521355
H     3.5560527184     -1.5195441439     -1.77408627
H     3.7421646633     0.9314090298     -2.0560159968
N     -4.1573895636     2.7456557237     -1.5534326654
C     -5.5681835857     2.4762093458     -1.3951574551
C     -3.103170232     2.1047938797     -1.0967202208
H     -6.039465501     3.4795428366     -1.3771572699
C     -6.1928878179     1.7900082846     -2.6211025281
C     -5.9217493853     1.8333235831     -0.0448650036
N     -2.0069213251     2.8673872553     -0.9122831382
H     -7.2929046711     1.7417983474     -2.5225263531
H     -5.9509708438     2.3667264338     -3.5307655257
H     -5.8192322454     0.7682870222     -2.76810885
H     -5.4107891551     0.8720023378     0.1040843008
H     -5.607614126     2.5031725793     0.7745181212
H     -7.010534537     1.6650112089     0.0402521138
C     -3.1073738789     4.6790563508     -1.6044782475
H     -2.0908868512     4.9778476375     -1.354115987
C     -4.0727974184     5.3153656688     -0.6523105803
C     -3.3526315034     4.7803247199     -3.0817362662
H     -3.8910367354     4.9641427992     0.3749818753
H     -3.8995459409     6.4126556659     -0.6559367068
H     -5.1265659313     5.139955725     -0.9185862103
H     -3.0293316192     5.7856266694     -3.4312901781
H     -2.7531182659     4.0344970531     -3.6290905374
H     -4.4107727633     4.6329661107     -3.3492190414
89
C36H48N2Si2Zr --> EBIZr_iPr_Int1_iPrshift_Int1 @ B3LYP/GD3BJ/def2svpp
C     -0.3443922984     -0.4566567051     -0.0048242776
C     -2.707907923     -0.1571579366     -1.1180798887
C     -1.5081634153     -0.4315503775     -0.5349951025
C     2.2274409856     -1.406684211     1.3944003056
C     -4.8755630412     -0.8360317494     -3.2432159158
C     -0.300207446     -3.1616635378     1.2723657363
C     -4.6045216497     -2.5895662347     -0.6706285311
C     -0.2773607208     -0.6659392626     3.0835135708
C     -2.4667681307     -2.6887366118     -2.8102787952
C     1.9697113888     2.7366064709     0.0709277336
C     0.1138137765     2.1844337725     -3.5256702916
C     1.1956323568     2.237901543     1.1457652791
C     -0.3042370933     0.8272662575     -3.4675453225
C     0.011214376     3.0440869412     1.2433918812
C     0.8182751049     0.047188425     -3.042473999
C     0.0629371756     4.0170796145     0.1786849748
C     1.9101942249     0.9595881673     -2.7862688745
C     1.2541723853     3.7736279449     -0.593350238
C     1.4565298144     2.2951356687     -3.0680792445
C     3.1588955591     0.4533005546     -2.3285683124
C     -0.9876620492     4.9530096828     0.0232722118
C     3.3138354301     -0.9069537903     -2.1659599901
C     -2.0608424569     4.8964754915     0.8860104625
C     2.2400589254     -1.8065854871     -2.4271532103
C     -2.1218302775     3.9275338052     1.9277323994
C     1.0094663411     -1.3486331328     -2.8427971475
C     -1.1060473764     3.0142416022     2.1170646367
Si     0.3414100084     -1.3907035668     1.4484424468
Si     -3.6896405991     -1.5270886396     -1.9478723527
Zr     0.0097107748     1.6285064531     -1.0777139102
C     2.2702726561     3.5545819888     -2.8951905526
C     1.6601679407     4.5068845924     -1.846889161
H     -5.4424178412     -1.6550378219     -3.7240619396
H     2.6404383605     -1.9917833284     2.2369780553
H     -5.58711963     -0.1182847239     -2.8064379281
H     2.5719540117     -1.8645710442     0.4510647326
H     -4.3112214049     -0.3032651092     -4.0301838438
H     2.6586649868     -0.3916354229     1.4395113716
H     -2.9952315813     -3.5716701143     -3.2154941026
H     -0.0090102895     -1.3274953038     3.9284683427
H     -1.9581543099     -2.1853506854     -3.6512994817
H     0.1511102039     0.3298114258     3.2889247531
H     -1.6943226893     -3.0493016572     -2.107423327
H     -1.3772562992     -0.5612482079     3.0642697594
H     -5.1114790347     -3.4415934297     -1.1615109256
H     0.0637236607     -3.8147900101     2.0871357837
H     -3.879206366     -3.0010477536     0.0562501787
H     -1.4059065414     -3.1737785732     1.2878077138
H     -5.3637344434     -2.0281641185     -0.1007673692
H     0.0264153556     -3.5967140571     0.3103186711
H     0.7638989195     4.9876934537     -2.2763476888
H     3.2903788765     3.2745268441     -2.5840351868
H     2.3705104085     5.3268015038     -1.6244179414
H     2.3813092065     4.0850368025     -3.8584383999
H     -0.5144198946     3.0200030322     -3.8372919331
H     2.935746635     2.3358644874     -0.2349620909
H     -1.2839445011     0.4452965786     -3.7471141427
H     1.49649062     1.4572276905     1.8387273571
H     -1.1590944364     2.2731279545     2.9181252419
H     -2.9923588041     3.9148370231     2.5902808719
H     -2.8843583554     5.6083360907     0.7759074323
H     -0.9551766762     5.6933945988     -0.7804536053
H     0.1891779415     -2.0415492463     -3.0285438069
H     2.3978852048     -2.8795986318     -2.2839102308
H     4.2754497211     -1.3065709781     -1.8310660579
H     3.9954402309     1.1323736629     -2.1417688007
N     -4.3056593376     1.7568170642     -1.18039904
C     -5.1136987996     1.5843393199     0.0643343518
C     -2.9701330428     1.2957740146     -1.1112112755
H     -5.3398184098     2.6069683228     0.4184867567
C     -6.4404995829     0.8634995415     -0.1972836801
C     -4.3650805204     0.9193549987     1.227318259
N     -1.9640225799     2.117458663     -1.0482994279
H     -7.066430955     0.8643591199     0.7138479564
H     -7.0147888906     1.3365196384     -1.0072911551
H     -6.2590483864     -0.1842237356     -0.4838984706
H     -4.1682148234     -0.1475777525     1.0424335462
H     -3.4012350883     1.4164144717     1.420686248
H     -4.9878082605     0.9998723014     2.1361196814
C     -4.4493085496     3.0748111615     -1.8462943215
H     -3.8937255311     3.8302779943     -1.2545758072
C     -5.9062442236     3.5354370486     -1.9732472135
C     -3.8461965191     3.0256064744     -3.2558351404
H     -6.419763069     3.6525881737     -1.0060848609
H     -5.9206965243     4.5220668286     -2.4680500307
H     -6.4925112904     2.8380003168     -2.597412251
H     -3.9394892877     4.0143878495     -3.7386496776
H     -2.7813247844     2.7580428976     -3.231869265
H     -4.3843317954     2.2855572131     -3.8746581657
89
C36H48N2Si2Zr --> EBIZr_iPr_Int1Int2TS_svp @ B3LYP/GD3BJ/def2svpp
C       -0.6196239668       -0.1288426159       0.0570945248
C       1.3305463831       -1.3305074339       -1.1218250358
C       0.4352893637       -0.5595245623       -0.4622856323
C       -3.3090987657       -0.3914293058       1.4730152836
C       3.0730642343       0.670709616       -2.8159906382
C       -2.6104041591       2.1678424345       -0.1182459452
C       5.7008216704       0.8628066638       -1.3186012816
C       -1.1586749636       1.5408609878       2.5222737015
C       3.1124700531       1.4965119805       0.1799642884
C       -1.2896522311       -3.577578046       1.2096329675
C       -0.5988935551       -4.7983370728       -2.5523102556
C       -0.1508205353       -2.9161452227       1.7547186901
C       -0.0470782188       -3.6992390908       -3.2691105695
C       0.9291948849       -3.83846295       1.7355719581
C       -0.9259556173       -2.5890240929       -3.1042390543
C       0.4481987509       -5.0681675327       1.1312618481
C       -2.0098343831       -3.0176409007       -2.2438366452
C       -0.9354085058       -4.8969190809       0.8153502495
C       -1.7929138903       -4.392498016       -1.9000326179
C       -3.0688105617       -2.1107823224       -1.937021839
C       1.3278444195       -6.1831918627       1.0193327041
C       -3.0239928158       -0.8398882035       -2.4552762936
C       2.6179236529       -6.070305101       1.4869033093
C       -1.9298951508       -0.4026494424       -3.2672613544
C       3.0885838081       -4.8582443669       2.0795814657
C       -0.8970342917       -1.2486423334       -3.5895779428
C       2.2683774747       -3.7604818459       2.2053353062
Si       -1.9121573294       0.7783987478       0.9603420639
Si       3.8802896929       0.3841560745       -1.1362141402
Zr       0.1822411719       -3.1235638339       -0.8054834079
C       -2.652604211       -5.2326119437       -0.9954081765
C       -1.8281825516       -5.8928953971       0.1282583531
H       3.4200955454       1.638236926       -3.2258289774
H       -4.1292051681       0.1732456879       1.9543167022
H       3.3598255663       -0.123395843       -3.5290336048
H       -3.7230802839       -0.9233111121       0.5994805736
H       1.9736028093       0.6872365212       -2.7554300546
H       -2.9501306251       -1.1446783162       2.1969156096
H       3.1558795367       2.551503978       -0.1509520526
H       -1.908818879       2.1243879832       3.0887221437
H       2.0551333049       1.2388135047       0.3611611171
H       -0.7603563163       0.7559554396       3.1912281492
H       3.6540541918       1.4232122824       1.1394891875
H       -0.3225411845       2.2158910572       2.263601339
H       5.7373105666       1.9235641809       -1.6313211245
H       -3.3768522759       2.7485137569       0.4287038549
H       6.281827583       0.7782226922       -0.3849217135
H       -1.8068707611       2.8628639254       -0.4224792488
H       6.2086506649       0.2686831023       -2.0984665545
H       -3.0714335356       1.7664118418       -1.0372560992
H       -1.2078750174       -6.7000338412       -0.2985951892
H       -3.4328357458       -4.5944923845       -0.547856566
H       -2.511276975       -6.3811313084       0.8490827345
H       -3.186569143       -6.0107979991       -1.5718323446
H       -0.164712526       -5.7967631036       -2.4956592388
H       -2.2811400322       -3.1341768956       1.1194777978
H       0.8613439786       -3.7056690316       -3.8657034314
H       -0.1258603325       -1.9016114152       2.1461018308
H       2.6262360509       -2.8414700741       2.6749025644
H       4.1174007591       -4.8139958013       2.449760971
H       3.2990987252       -6.9231137219       1.4115132736
H       0.9729898431       -7.1230204409       0.5867295869
H       -0.0575169969       -0.9114216108       -4.2020840473
H       -1.9211564425       0.6291908064       -3.6291619054
H       -3.8339437858       -0.1385166945       -2.2371076172
H       -3.9091690739       -2.4351727357       -1.3178014964
N       3.7624886517       -1.3647705474       -0.7161748365
C       4.7035054609       -2.07639615       0.1808485743
C       2.5584195745       -1.9926816833       -1.0187206842
H       4.213862924       -3.0316493347       0.4107647142
C       6.0715037124       -2.3841830128       -0.439953721
C       4.8588286562       -1.3362133665       1.5164540675
N       2.3871277645       -3.3226340997       -1.2334683444
H       6.6373577247       -3.0608626263       0.2255296801
H       5.9717862512       -2.8769717829       -1.4190324299
H       6.6750541935       -1.4735582525       -0.5769789111
H       5.4213040934       -0.3936251746       1.4019288362
H       3.8727106619       -1.0938313283       1.9446299772
H       5.4087945411       -1.9652185813       2.2394470465
C       3.3867050292       -4.1841302479       -1.8574612182
H       4.2361633949       -4.3387887493       -1.1654966876
C       3.9363605219       -3.5556744083       -3.1487923682
C       2.8164827268       -5.5712514046       -2.1550654887
H       4.7298948335       -4.1896438929       -3.5843477757
H       3.1294687932       -3.4499291472       -3.8954198168
H       4.3553538683       -2.5546688019       -2.9639277459
H       3.6283548668       -6.2549992698       -2.4597922409
H       2.3280502738       -5.9925943515       -1.2642490431
H       2.0852629       -5.5344703216       -2.9789816374
89
C36H48N2Si2Zr --> EBIZr_iPr_Int1Int1_p2_svp2  @ B3LYP/GD3BJ/def2svpp
C       -0.2743546987       -0.8562180523       0.0222045336
C       1.6825880042       0.3255155538       -1.3136554907
C       0.6244348129       -0.2595038876       -0.5655891885
C       -1.997343598       -0.51830022       2.4672629125
C       2.7045084608       0.2891439239       -4.3006281263
C       -1.439387228       -3.3425244123       1.3278526914
C       -0.2376296336       0.0003768415       -3.8133647978
C       -3.2491540202       -1.3725860901       -0.2288282386
C       1.445105769       -2.2971101296       -2.8903815796
C       3.9057819182       -0.7975870738       1.9636054665
C       6.3544061517       0.4348514336       -0.9388946778
C       2.5531022822       -0.4495338429       1.7692240582
C       5.7014574409       0.1119801488       -2.1553174683
C       2.4548189258       0.9808763692       1.8562290107
C       5.2725707152       -1.2504146649       -2.0605820369
C       3.792057256       1.4988258474       2.0185292033
C       5.6255286534       -1.7232832441       -0.7324605173
C       4.7018310441       0.3799358956       2.0422055872
C       6.3057644533       -0.6693468661       -0.0490001674
C       5.3369569778       -3.0699165625       -0.3644736554
C       3.9984489154       2.8990131633       2.1374823161
C       4.8092215124       -3.922740408       -1.3079474646
C       2.9022274462       3.7370708896       2.0934091965
C       4.5408806532       -3.4784638429       -2.6375037013
C       1.5843738759       3.2248698953       1.9403407762
C       4.7450883912       -2.1708319641       -3.0117493639
C       1.3520792347       1.8706427539       1.8217769221
Si       -1.7308223392       -1.5266838797       0.8873537037
Si       1.4532083319       -0.4113424788       -3.0661241591
Zr       3.8698108986       0.3011135707       -0.3413970533
C       6.8520303085       -0.684463349       1.3527597474
C       6.1961672748       0.4187975265       2.2056115169
H       2.6648195416       -0.2804629744       -5.2477344033
H       -2.8676769028       -0.8899640496       3.0396644418
H       2.4301513602       1.3346709236       -4.5253276664
H       -1.1096328232       -0.5677178146       3.1237598258
H       3.7402546566       0.2972357758       -3.9386593809
H       -2.1790537296       0.544933371       2.2259348713
H       1.7068130734       -2.8022474498       -3.8376531111
H       -4.1598809733       -1.7545827925       0.2692958148
H       2.1347402653       -2.6530089623       -2.1099123787
H       -3.4221618954       -0.3158831803       -0.5021765721
H       0.4258097769       -2.6109172789       -2.6042045259
H       -3.1059371047       -1.9418414006       -1.165444314
H       -0.3238331365       -0.5152634164       -4.7892603983
H       -2.3171229194       -3.7744759244       1.8438539223
H       -1.0592241315       -0.3583863938       -3.170232445
H       -1.2483916038       -3.9416985476       0.4188901591
H       -0.3770250344       1.0791416631       -3.9911585027
H       -0.563802161       -3.4527827915       1.9935933599
H       6.5754189961       1.4055660334       1.8861546374
H       6.6635105725       -1.6690155555       1.8111212518
H       6.4872854386       0.3076284533       3.2677568739
H       7.9494478773       -0.5549845961       1.3454167828
H       6.8290959724       1.3887186377       -0.7141711264
H       4.2844403841       -1.8185135442       1.9843292989
H       5.6285030537       0.7549381342       -3.028878532
H       1.7173922387       -1.1330115327       1.6404243648
H       0.3432052174       1.4751533724       1.7019146279
H       0.7434250464       3.9227525794       1.9074976191
H       3.0443689807       4.817750824       2.1868198869
H       5.0044831669       3.3002177224       2.2857088632
H       4.5275729095       -1.8436639573       -4.0296332749
H       4.1447030624       -4.1925545039       -3.3642547903
H       4.608633294       -4.9655422263       -1.045783467
H       5.5835333654       -3.4332866021       0.6369453354
N       1.1442509366       2.8779625855       -1.3938876469
C       -0.2611837362       3.1795415495       -1.4120454539
C       1.8976150328       1.8542438829       -1.3323972238
H       -0.3751529668       3.9819621423       -0.6530397451
C       -0.5906056861       3.8391821151       -2.7637952909
C       -1.3054343602       2.1168848406       -1.0457183639
N       3.2993174492       2.0560933413       -1.3001889389
H       -1.6182685039       4.2443865906       -2.7650676908
H       0.1154532102       4.6609488098       -2.9704910511
H       -0.5089691409       3.1054452684       -3.5848023118
H       -1.301784034       1.2623955303       -1.7349563522
H       -1.1367761653       1.7244968195       -0.0335135316
H       -2.3103186403       2.578186378       -1.0733349141
C       3.787707936       3.403411413       -1.596070243
H       3.1467731124       4.1020042447       -1.0326042532
C       3.6267114549       3.7246652809       -3.0878807495
C       5.237164097       3.6141703964       -1.1642737853
H       3.9335770607       4.766413665       -3.2940335617
H       4.2529189421       3.0509141623       -3.7000269535
H       2.5764684369       3.6078768106       -3.3946676437
H       5.4975946083       4.6840363708       -1.2470678914
H       5.3968183504       3.3124732428       -0.1156286644
H       5.938223931       3.0561494501       -1.8079517429
89
C36H48N2Si2Zr --> EBIZr_iPr_Int1Int1p2_TS1_qst3_svp  @ B3LYP/GD3BJ/def2svpp
C       -7.878459796       -0.6226523387       0.0462368346
C       -9.9363834512       0.4975791234       1.2888650717
C       -8.8459695276       -0.103631458       0.5965864485
C       -6.1358964016       -0.3488715101       -2.4080296959
C       -10.733407613       0.9970730314       4.3085438369
C       -6.4806312122       -3.0968175728       -1.0349712013
C       -7.8249087331       0.7752049643       3.5523361344
C       -4.8778286336       -0.8527097372       0.3706621477
C       -9.4709379603       -1.7628990638       3.3528505089
C       -12.2199812951       -0.8036234558       -1.7740868592
C       -14.5246694792       0.9039954773       1.0316222609
C       -10.8499823888       -0.4856919337       -1.6491880399
C       -13.825915721       0.6874104544       2.2478567129
C       -10.7040736236       0.9173802121       -1.9228130717
C       -13.4575508643       -0.6959171043       2.2890719472
C       -12.025612127       1.4580120348       -2.1354132198
C       -13.8986597586       -1.2970343638       1.0427403245
C       -12.9752598771       0.3831437526       -1.9933485567
C       -14.564145937       -0.2940534785       0.2709852607
C       -13.6798405512       -2.686577535       0.8128176348
C       -12.1864498611       2.8348263648       -2.4442218808
C       -13.1184932589       -3.4503835053       1.8112683862
C       -11.0619177612       3.6309503261       -2.5319798829
C       -12.748952051       -2.8727135294       3.0627012893
C       -9.7605442585       3.0982010405       -2.3186596128
C       -12.8948996413       -1.5257681558       3.3019965812
C       -9.5719973753       1.7656386302       -2.0120586655
Si       -6.3544390905       -1.2317719439       -0.7473830175
Si       -9.545850337       0.1139601585       3.1249753422
Zr       -12.0896320734       0.5739685486       0.3590322068
C       -15.1606103223       -0.4545840115       -1.1017275321
C       -14.4716210225       0.4750225392       -2.1201695563
H       -10.6305877816       0.5848291384       5.3296473584
H       -5.2284081496       -0.7034791725       -2.9315260327
H       -10.4650648984       2.0666097111       4.3502241907
H       -7.0031099869       -0.5256959128       -3.0698451747
H       -11.789913287       0.9380637731       4.0150965978
H       -6.0380268685       0.7423194692       -2.263024311
H       -9.5504827303       -2.0485758205       4.4183676631
H       -3.9278133482       -1.1940128907       -0.0815014079
H       -10.2637156931       -2.2831565498       2.7944497416
H       -4.8027130697       0.2341743828       0.554913097
H       -8.4983122977       -2.1234594899       2.9738836409
H       -4.9911832078       -1.351599374       1.3503854195
H       -7.5547071416       0.4901729334       4.5871641516
H       -5.5604624684       -3.490812025       -1.5055304317
H       -7.0656685286       0.3590735969       2.8678817499
H       -6.6327419227       -3.6327087163       -0.080375731
H       -7.7897825709       1.8743401218       3.4730360736
H       -7.332724979       -3.3387135978       -1.696321228
H       -14.7883096781       1.517155759       -1.9370617869
H       -15.0505773586       -1.5024830403       -1.4256298117
H       -14.8045606504       0.2301753064       -3.1470845712
H       -16.2468064677       -0.2526410801       -1.0825564106
H       -14.9596606662       1.8532556691       0.718034919
H       -12.6355151654       -1.8031341887       -1.6538033895
H       -13.676630012       1.4213751193       3.0360233283
H       -10.0350127481       -1.1778065561       -1.4508824994
H       -8.5760906106       1.3569909361       -1.8416962924
H       -8.8947306145       3.7602127259       -2.4038584816
H       -11.1683853355       4.6913228763       -2.7797494658
H       -13.1805602802       3.2465196568       -2.6376060578
H       -12.6042758177       -1.0998748543       4.2632884298
H       -12.3286911189       -3.5161782095       3.8401595917
H       -12.9680711263       -4.5225517909       1.6556681064
H       -14.0002541987       -3.1477531835       -0.1253625493
N       -9.0131315357       2.8177077504       1.1358535016
C       -7.9560336469       3.6811112551       0.7947339252
C       -9.9951582825       2.0494451633       1.1392711744
H       -8.2491688947       4.2643326431       -0.1078813947
C       -7.7028688017       4.7053353481       1.9146720568
C       -6.6571142217       2.928262544       0.4420492879
N       -11.3534654017       2.4081371996       1.0642499365
H       -6.873149378       5.3816529451       1.6434539179
H       -8.6040497709       5.3128435008       2.103379994
H       -7.4340905546       4.186865433       2.8523553618
H       -6.287936623       2.3694195957       1.3195318359
H       -6.8475831993       2.1939445972       -0.3573448774
H       -5.86938982       3.6283563133       0.1046445046
C       -11.6917327726       3.8219119468       1.1933822389
H       -11.0043657714       4.390242637       0.5400594836
C       -11.479675444       4.2984650017       2.6373066781
C       -13.1249169635       4.1083815275       0.7492740306
H       -11.6525684984       5.3871488998       2.7187416833
H       -12.180501923       3.7823089419       3.3176304898
H       -10.4532034369       4.085139939       2.9711110364
H       -13.3067363304       5.1973010988       0.7257395359
H       -13.320625016       3.7118745564       -0.2604295029
H       -13.8520182894       3.6669228288       1.4526337987
89
C36H48N2Si2Zr --> EBIZr_iPr_Int1Int1p2_Int1_svp  @ B3LYP/GD3BJ/def2svpp
C       0.5352344307       -0.5838777013       0.049470694
C       -1.4840040714       0.2364593813       1.5624661275
C       -0.4034646324       -0.1706473123       0.7244167484
C       2.6149705632       0.3634699043       -1.9234927682
C       -2.2079723707       -0.1039417788       4.5948538716
C       1.5522240675       -2.5353378098       -2.0448522967
C       0.6641584939       -0.4938516651       3.7377237333
C       3.3594494157       -1.6539824343       0.3050745255
C       -1.2852943394       -2.5880793107       2.7751364978
C       -3.7667651642       -0.3642060886       -1.6940126725
C       -6.0313152744       0.8367202012       1.3585328491
C       -2.3930877373       -0.0991519809       -1.5076945478
C       -5.3590817415       0.3851740726       2.5255596438
C       -2.220855292       1.3279176139       -1.5263845688
C       -5.0436526982       -0.996949208       2.3264856086
C       -3.532190315       1.9202008319       -1.6491318266
C       -5.4659577414       -1.3483267632       0.9839650821
C       -4.4996975387       0.8547434832       -1.7033290607
C       -6.0888397723       -0.2033642856       0.3953334783
C       -5.3026038246       -2.685661691       0.5193783538
C       -3.6705333828       3.3312706081       -1.7258120952
C       -4.8317377805       -3.6424798381       1.3903893423
C       -2.5312790811       4.1105897283       -1.693853936
C       -4.4985910791       -3.3127504321       2.7377920109
C       -1.2407304866       3.5265622525       -1.5675023759
C       -4.5768944351       -2.0198272503       3.2004223021
C       -1.0743765918       2.1598970782       -1.4680041815
Si       2.005379245       -1.1029700921       -0.8935142387
Si       -1.121264909       -0.7427440798       3.1747688431
Zr       -3.6034290215       0.6172154821       0.6482238704
C       -6.6898642516       -0.1031823135       -0.9809157464
C       -5.9930850934       0.990923308       -1.8119501936
H       -2.2977164112       -0.8562488893       5.3999370145
H       3.5340958836       0.1063141868       -2.4824055276
H       -1.7209014256       0.7885994309       5.025763419
H       1.8495489999       0.6785970986       -2.6561742733
H       -3.2183877316       0.1947464924       4.2806012015
H       2.8390828244       1.2292760623       -1.2741976719
H       -1.4861801969       -3.1948104325       3.6768249452
H       4.2741460394       -1.9678944089       -0.2319094613
H       -2.078378165       -2.7923978616       2.0397337945
H       3.6268870963       -0.8315117819       0.9929319368
H       -0.3277024671       -2.9281529427       2.3421153456
H       3.0134736183       -2.5045540758       0.9203402716
H       0.8586491614       -1.089336556       4.6508829246
H       2.4293066948       -2.8739189204       -2.6275777835
H       1.3657388605       -0.8216707216       2.9513522055
H       1.1714021786       -3.3985397989       -1.4689443909
H       0.8642513769       0.5684481535       3.9464527092
H       0.7648717162       -2.2325303931       -2.7596097292
H       -6.2970192       1.9853426257       -1.4394766391
H       -6.5913119719       -1.0742949297       -1.4928544858
H       -6.3272598652       0.9434892525       -2.8661067117
H       -7.7740436573       0.1013284159       -0.9190466449
H       -6.4466289693       1.8342813752       1.2141201453
H       -4.1993233918       -1.3621020226       -1.7520224205
H       -5.2190414066       0.9512659209       3.4430182387
H       -1.5923050929       -0.8306049112       -1.4348055819
H       -0.0854687007       1.7157171235       -1.3527702514
H       -0.3631487959       4.1768755304       -1.5529443173
H       -2.6171731598       5.1985094045       -1.773239163
H       -4.6580490999       3.7849900789       -1.8457486071
H       -4.3165676257       -1.7833066175       4.2323721144
H       -4.1544536831       -4.1054837851       3.4071452851
H       -4.7284645006       -4.6785875278       1.0554855796
H       -5.6025031401       -2.9585051752       -0.4961348874
N       -0.3918767061       2.2649170677       2.3140492773
C       -0.0544657137       3.6224810466       2.6873271777
C       -1.4894566212       1.7478119928       1.9084145397
H       -0.8699069083       4.151414767       3.2147288902
C       1.1339376069       3.5645821182       3.6555429255
C       0.2959962125       4.4456354114       1.4418458098
N       -2.781924873       2.2407644154       1.730447368
H       1.4464403619       4.5786195302       3.9660045066
H       0.8673018928       2.9903498806       4.5600752964
H       1.9885582188       3.0564239883       3.175383266
H       1.0756245689       3.9278455931       0.8549308887
H       -0.5862688306       4.5690545579       0.7930442604
H       0.6687595378       5.4476047249       1.7226377948
C       -3.1948504079       3.5268196226       2.2889405626
H       -2.4457627675       4.2838864963       2.004870518
C       -3.2717079616       3.4615586859       3.8214368439
C       -4.5301148827       4.002646783       1.7154498288
H       -3.4403145299       4.4669659744       4.2476120314
H       -4.1047450286       2.8093054633       4.1368742309
H       -2.346685133       3.051372157       4.2544109017
H       -4.7206814258       5.0455119788       2.023415269
H       -4.5244624015       3.9687717213       0.6141749923
H       -5.3685128904       3.3938279933       2.0909601632
89
C36H48N2Si2Zr --> EBIZr_iPr_Int1Int1p2_TS2_svp  @ B3LYP/GD3BJ/def2svpp
C       2.5429837307       -1.1357458161       1.075530145
C       0.568324285       0.4758136812       0.3810506253
C       1.6064957216       -0.4094304768       0.73953144
C       3.6241569012       -3.8106130566       2.0432251399
C       1.1327894439       3.879900536       0.2513004157
C       4.9841158088       -1.1622009902       2.8784230876
C       3.8978975228       2.2866055641       0.432875145
C       5.1461552989       -2.1290023127       -0.0568853434
C       1.9427885366       2.0392073647       2.5148408608
C       -1.9740944228       -2.3762582454       1.2469240833
C       -3.77806848       0.9346579752       -0.2367163819
C       -0.601843482       -2.4312788682       0.9214388877
C       -2.855305981       1.9782760328       0.0457508464
C       -0.5018969278       -2.5796375289       -0.5023386835
C       -2.4588139234       1.8442708932       1.4126067954
C       -1.8465957327       -2.5658958988       -1.036850413
C       -3.105735069       0.6584697632       1.9366934828
C       -2.7609922639       -2.3861894061       0.0602876875
C       -3.9242583829       0.0964996434       0.8994606513
C       -2.8889465308       0.284392926       3.294829357
C       -2.0492890883       -2.716263975       -2.4353673799
C       -2.1090227858       1.0914579393       4.093143689
C       -0.9484254135       -2.8557871982       -3.2566639201
C       -1.5062550488       2.2799709644       3.5840827175
C       0.3751443788       -2.8310062896       -2.7332859252
C       -1.6555770869       2.6487574807       2.267263462
C       0.6079654738       -2.697944732       -1.3797364237
Si       4.0575314841       -2.0522139963       1.4906521514
Si       1.9966532417       2.2154362553       0.5947184206
Zr       -1.5162383348       -0.2054357658       0.0121463001
C       -4.7505521213       -1.1618602435       0.9805543095
C       -4.257063665       -2.2330756566       -0.0156951254
H       1.122075497       4.5211904175       1.1511787062
H       4.5334279165       -4.3907031987       2.2887064853
H       1.6380781811       4.4311191925       -0.5604680139
H       2.979396597       -3.7935264687       2.9411263167
H       0.0871615616       3.7195145712       -0.0661990916
H       3.0784889506       -4.3516106316       1.2483470082
H       2.3601500097       2.959703905       2.9708039671
H       6.0936180034       -2.6638066705       0.1421246093
H       0.9200066823       1.8861589269       2.8899620684
H       4.6251078027       -2.6509591447       -0.8804180859
H       2.5597076519       1.1874966252       2.8492254856
H       5.3923095465       -1.111237686       -0.4101086513
H       4.285864945       1.2560616732       0.5319616891
H       5.9145390785       -1.6949303635       3.1506065265
H       4.279285258       2.7018524443       -0.5126353838
H       5.2511235916       -0.1350533913       2.5706752484
H       4.3194138414       2.8765755363       1.2674541862
H       4.3543704291       -1.0855240971       3.7834275597
H       -4.537330062       -1.9333820536       -1.0412801849
H       -4.6969880745       -1.5622178982       2.0062735742
H       -4.7731658476       -3.1937009979       0.1743486867
H       -5.8172062326       -0.9417513018       0.7942631506
H       -4.2921506762       0.7852383503       -1.187442357
H       -2.3628307562       -2.2761188128       2.2591611055
H       -2.5717948325       2.7880725232       -0.6214838127
H       0.2347598308       -2.4061924263       1.6150799484
H       1.6194248985       -2.6733741181       -0.9718774235
H       1.2202791097       -2.9299481896       -3.420662036
H       -1.0913046697       -2.9844201309       -4.3338659381
H       -3.062143788       -2.7410881258       -2.8465848946
H       -1.1740856632       3.5472345373       1.8782388992
H       -0.9006940403       2.8955868547       4.2538230223
H       -1.9525025813       0.8256077643       5.1425861527
H       -3.3710566647       -0.6059130054       3.7075776851
N       1.6710409965       1.5825157057       -1.3170198753
C       2.3218195869       1.6951906009       -2.6226397094
C       0.5788706532       0.8740856778       -1.0554901478
H       1.5907693536       1.452074216       -3.4084363931
C       2.8306394832       3.110467606       -2.9151933114
C       3.4387588085       0.6443056717       -2.7234878702
N       -0.5322568516       0.5838014921       -1.7655872385
H       3.2850347108       3.1442654932       -3.9211882998
H       2.0089564138       3.8448972436       -2.8881125765
H       3.5938102776       3.4299117675       -2.1890114409
H       4.2188417426       0.8228799686       -1.9655108147
H       3.0276182952       -0.3647847143       -2.5475565294
H       3.9092068938       0.665519005       -3.7237552503
C       -0.8536093433       1.154633022       -3.0750740577
H       -0.0829777656       0.8204480605       -3.7934510513
C       -0.8717179049       2.6913024283       -3.0602560455
C       -2.1878657898       0.6167932717       -3.5886269272
H       -0.8766081019       3.0852890838       -4.0918908499
H       -1.7802260293       3.0613903648       -2.5555020008
H       -0.0020458452       3.1069146092       -2.5326451526
H       -2.3912020328       1.0140297697       -4.5983446531
H       -2.1786649837       -0.4812061171       -3.639507077
H       -3.0180301488       0.9311386011       -2.9335410405
89
C36H48N2Si2Zr --> EBIZr_iPrNCNiPrTMSCCCTMS_opt_freq_empi_svp  @ B3LYP/GD3BJ/def2svpp
C       -1.5991780462       1.1188930983       0.1381992941
C       -2.6122027623       1.7127493597       0.5165692568
C       -3.7602586787       2.3208260871       0.990807165
C       -3.992726387       3.6793457114       1.1610686742
C       -0.240055837       -1.5529585805       -0.3331513734
H       -0.6412500462       -1.9464341144       0.6188753727
H       0.7172443904       -2.0668245831       -0.5402260056
H       -0.9525436848       -1.8201300032       -1.134748172
C       1.2183448241       0.7342387757       1.1504052112
H       1.3633786383       1.8264267467       1.2310816286
H       2.2050493253       0.268412305       0.9684332148
H       0.8416856802       0.373126887       2.1246813345
C       0.6725242092       0.9653754222       -1.8804744932
H       -0.0239631733       0.7428609143       -2.7091934165
H       1.6487299585       0.5028983172       -2.1185262903
H       0.8135553643       2.0610311129       -1.8446418391
C       -1.433310221       3.4984133268       3.0917680533
H       -2.2955188785       3.5707003626       3.7752520398
H       -0.5130400303       3.6576543689       3.6847275124
H       -1.4114893663       2.4804839621       2.6742006582
C       -0.0347315511       4.5742072614       0.569641295
H       -0.1383713727       3.624887464       0.0176170702
H       0.905692368       4.5363533394       1.1511245913
H       0.0601739008       5.3971044406       -0.16082494
C       -1.3106247285       6.4839106941       2.6045994396
H       -1.1608137493       7.3236438326       1.9061423268
H       -0.4317068496       6.4497384538       3.2760552337
H       -2.1967597576       6.7134330565       3.2236555314
C       -5.7637685582       0.0627347471       2.7795989436
C       -7.1057578345       0.0636468549       2.2678187749
C       -7.7385295792       1.2382400688       2.7670743842
H       -8.7705613169       1.5297508046       2.5636462967
C       -6.8183211296       1.9880097953       3.5360561199
H       -7.0258580662       2.9234696671       4.0495814501
C       -5.5864585782       1.2591162564       3.5782853547
C       -4.3288427917       1.5204622838       4.1831838902
C       -3.2938954092       0.6300715052       3.9917909937
C       -3.4551067464       -0.5251389235       3.1781377911
C       -4.6602995429       -0.8121079041       2.5714815026
C       -7.5741943623       1.9864044904       -0.8748769627
C       -7.3495748418       0.6158368218       -0.5219767379
C       -6.0007989786       0.3171472501       -0.8682806938
H       -5.5072099835       -0.6442198823       -0.7187193465
C       -5.3685241123       1.4700425855       -1.3915312642
H       -4.3359952371       1.5307578709       -1.7281663986
C       -6.3422581693       2.5167220393       -1.4321571092
C       -6.3013868093       3.8601015506       -1.8997850183
C       -7.4265151856       4.6461180518       -1.7878275516
C       -8.6224544937       4.1411932426       -1.195439
C       -8.7067747823       2.8418619157       -0.740891784
N       -5.3056820868       3.9914320048       1.4842026643
N       -3.0658009894       4.7184361927       0.9038439797
Si       -0.0050550936       0.3221207159       -0.2350622912
Si       -1.4987995849       4.8044122501       1.7421440406
Zr       -5.9251923526       1.9799663033       1.0970956314
C       -8.3355065765       -0.3256033507       0.1164610207
C       -7.731072903       -0.9753054499       1.3749895491
H       -9.2446786622       0.2348539617       0.3936416639
H       -8.6615557083       -1.1054757378       -0.5971216663
H       -6.9597935589       -1.7047101795       1.0756648122
H       -8.5040673391       -1.5516526344       1.9171231031
C       -5.6605283781       5.2601709358       2.0951052004
H       -5.171318429       6.07856216       1.5356723212
C       -3.380368503       5.4660216006       -0.336573246
H       -4.4795090614       5.4676720935       -0.4187379464
C       -5.1600852548       5.3579374001       3.5447052582
H       -4.0737137827       5.1818899351       3.589216946
H       -5.3628347629       6.3607172151       3.9632319352
H       -5.6539225548       4.609500354       4.1871991567
C       -7.1710770211       5.4738541206       1.9994606972
H       -7.4992161321       5.4464652186       0.9476144308
H       -7.7159929023       4.6805170993       2.5425156508
H       -7.4598568511       6.4459964684       2.4367755214
C       -2.930585816       6.9266740356       -0.2957281912
H       -3.3014483528       7.4552912305       -1.1915337164
H       -3.3212355985       7.440421988       0.5984200317
H       -1.8307544137       7.0183600734       -0.2948340153
C       -2.8321198569       4.7451679742       -1.5773600518
H       -1.7304310153       4.7720614408       -1.5999707663
H       -3.1372265488       3.6864983611       -1.5748882022
H       -3.2039238998       5.2201184894       -2.5044253941
H       -5.3887384604       4.2471392778       -2.3549258688
H       -7.4073328974       5.6780137914       -2.1498518995
H       -9.4917598046       4.7998868782       -1.110788031
H       -9.6381817592       2.461006334       -0.3127933238
H       -4.7720564782       -1.7039045465       1.9491607196
H       -2.5998276753       -1.1880764045       3.0214069799
H       -2.320190767       0.8267881453       4.4467769834
H       -4.1921839271       2.421452653       4.7859300343
103
C36H60N2Si4Zr --> EBTHIZr_TMS_Int02_opt_freq_svp  @ B3LYP/GD3BJ/def2svpp
C       -2.1609458712       -0.101325511       0.1162251715
C       0.1371635174       -0.8522907392       0.9199037464
C       -0.996457077       -0.2088501761       0.680730576
C       -5.2024246661       0.1167619494       -0.6031975837
C       2.62882453       -1.8665099981       2.5023365154
C       -3.6864484402       2.5023967887       0.6095130812
C       -0.1027068539       -1.5438692015       3.9571965613
C       -4.2536716598       0.0012298516       2.2980587794
C       1.4497429803       0.8783764156       3.0576243014
C       -3.1733153281       -3.1968180237       0.380041956
C       -0.6865516198       -3.1309347976       -2.7884738079
C       -2.2427737085       -3.2220696835       1.4611407032
C       0.3337457268       -2.1505814508       -2.6560739376
C       -1.2269508359       -4.1573732349       1.1424359387
C       -0.2765723704       -0.8761847562       -2.6652924967
C       -1.520608558       -4.6975110078       -0.1467188561
C       -1.6833836833       -1.0628537191       -2.8149538358
C       -2.7369888143       -4.1115618359       -0.6191343315
C       -1.9492662846       -2.4639582995       -2.8687461931
C       -2.6125460011       0.0785935863       -3.1205110413
C       -0.729685469       -5.84178704       -0.7210400753
C       -1.9626532602       1.4487493273       -2.8604849258
C       0.6731253532       -5.8843405641       -0.1049094786
C       -0.5079242028       1.5064734227       -3.3425602382
C       0.5896787658       -5.8822640784       1.4252495056
C       0.3569048077       0.4814338079       -2.5947717971
C       -0.0295291517       -4.5800237894       1.9561497621
Si       -3.7853505446       0.6110826545       0.5592688948
Si       1.0036742236       -0.8947978168       2.5517428014
Zr       -1.0704911831       -2.1812242465       -0.5291959975
C       -3.3030260384       -3.1276515473       -2.9055360136
C       -3.3676607885       -4.3595813559       -1.9688290862
H       3.3918232726       -1.2871883379       1.9544404396
H       -6.1671143682       0.2711217045       -0.0848747709
H       3.0027628508       -2.0377576436       3.5290881259
H       -5.2223909604       0.7282143302       -1.5217532089
H       2.5444391751       -2.8445024337       2.002219253
H       -5.1520117273       -0.944946764       -0.9045059024
H       1.8909796767       0.8878531746       4.0722269519
H       -5.1802062183       0.4830943       2.6643919494
H       2.1838926138       1.3178462996       2.3634578511
H       -4.4129091021       -1.0924078922       2.3119559804
H       0.556828589       1.5291317287       3.0662303959
H       -3.4418109581       0.226742256       3.013860937
H       0.3866478254       -1.3928704959       4.938168786
H       -4.6336608509       2.9450658223       0.9713121094
H       -1.0575679042       -0.98553088       3.9673736364
H       -2.875279343       2.8294102227       1.285523217
H       -0.3421324607       -2.6152999676       3.8644163347
H       -3.4746840234       2.917039414       -0.3923401045
H       -2.8493902274       -5.2067756582       -2.4478030597
H       -4.0662523303       -2.3919257118       -2.5989194134
H       -4.4205745042       -4.6726621582       -1.8520122468
H       -3.5714490801       -3.4373533228       -3.9339800104
H       -0.5241840948       -4.2027277932       -2.8564818153
H       -4.0755867264       -2.5897853862       0.3369831815
H       1.3998748668       -2.3374583117       -2.5371492613
H       -2.3031725883       -2.6207065145       2.3658066147
H       0.7358510173       -3.7862649521       1.9428246367
H       -1.2549263764       -6.7886903234       -0.4853763088
H       0.4575634891       0.7816150562       -1.5388314964
H       -2.8847154099       0.0004133749       -4.1925091152
N       3.128603666       0.3594077812       -0.5519015689
C       3.1899386652       -0.8248818596       -0.7495028418
C       3.6757882093       2.7011341502       -2.2241478578
C       1.4489362343       2.7729850272       -0.0762185529
N       3.2199474246       -2.0290084656       -0.9427693962
H       3.7264115548       3.8058733547       -2.2476405203
H       4.6699500649       2.3081554236       -2.5041397605
H       2.9517613386       2.379985805       -2.9946685975
H       0.8718367512       3.029577251       -0.9813866394
H       0.8634325832       2.0374952841       0.4990611583
H       1.5474466727       3.6908564825       0.5321844335
C       3.3837886863       -4.4064761656       -2.6481927608
C       4.3151020307       -4.4734429796       0.3018791856
H       3.9688781262       -5.3154950405       -2.8809521822
H       2.3626572212       -4.7256243232       -2.3749044908
H       3.3128928781       -3.8030884087       -3.5710607042
H       4.9158586681       -5.3838211649       0.1186387655
H       4.7910543009       -3.9056371345       1.1206251526
H       3.3171265506       -4.7892704512       0.6507262465
C       4.4374000125       2.6036775329       0.7639542546
H       4.5379490975       3.7044717645       0.8003055124
H       4.1594165364       2.2563142953       1.774914168
H       5.427284808       2.1777356923       0.5192728559
C       5.9233605413       -2.8705975819       -1.7906068956
H       5.873768423       -2.242025476       -2.6984747127
H       6.4081729298       -2.2768974021       -0.994022347
H       6.5747897684       -3.736505475       -2.0118209857
Si       4.2014189848       -3.4275984465       -1.2601173152
Si       3.1527997474       2.0949396733       -0.5172688783
H       -3.5536838367       -0.008996056       -2.5610553765
H       1.3782664519       0.4459308533       -3.0088591804
H       -0.3160822371       -4.6984387979       3.0148175486
H       -0.6707743825       -5.8013327289       -1.8203688333
H       1.2455874067       -4.9985842136       -0.4419705353
H       1.2209904755       -6.7729328501       -0.4632953252
H       1.5901029779       -6.0223282838       1.8700655818
H       -0.0238652204       -6.7453237826       1.7462313166
H       -2.5629537308       2.2355012229       -3.351051366
H       -1.9766450834       1.6460475261       -1.7766027442
H       -0.100379851       2.5218882986       -3.189236256
H       -0.4630842525       1.3056984016       -4.43083481
103
C36H60N2Si4Zr --> EBTHIZr_TMS_TS02_opt_freq_svp  @ B3LYP/GD3BJ/def2svpp
C       -1.6647961954       0.2765247715       0.322628496
C       0.8788766466       0.1536911438       0.5064290694
C       -0.4066679224       0.4727327542       0.5603768858
C       -4.7582593924       -0.2354217019       0.5077918361
C       3.8352958538       -0.1497284014       1.5403704837
C       -3.5287465881       2.4619557824       1.2993457924
C       1.4952409927       -0.3509277823       3.5239103191
C       -3.0489955185       -0.0206029159       3.031715155
C       2.15436555       2.2990193239       2.2573357979
C       -1.8347257428       -2.8307638653       0.8601697866
C       -0.3824820398       -2.5586186831       -2.8730356947
C       -0.6819930991       -2.6069723606       1.6715514882
C       0.3947504256       -1.3893305524       -3.0860335155
C       0.3789807834       -3.3769109853       1.1428792076
C       -0.4319391894       -0.2605291866       -2.8893813763
C       -0.1112815412       -4.0637961059       -0.0123303666
C       -1.7448902858       -0.7318382638       -2.5858941328
C       -1.4938044304       -3.7437510564       -0.1729532696
C       -1.7174528102       -2.1564384855       -2.5565838968
C       -2.9446787075       0.1735182032       -2.6052672201
C       0.6803758581       -5.1428809119       -0.7013378662
C       -2.5596026821       1.6621754224       -2.5813422466
C       2.1643668571       -5.0605300751       -0.3282340927
C       -1.3610380784       1.970742295       -3.4870442186
C       2.3615678077       -4.8956530473       1.1819469716
C       -0.1159343427       1.2008513417       -3.0231120499
C       1.7820869972       -3.5571287825       1.6613333354
Si       -3.2134556604       0.5941732473       1.2388009386
Si       2.0665826129       0.4366236036       1.8881579615
Zr       -0.2385282714       -1.5425789834       -0.5900106463
C       -2.8588224243       -3.0719449913       -2.20031816
C       -2.3898507215       -4.22570943       -1.2852538396
H       4.2942346217       0.4303732729       0.7215687318
H       -5.5554247488       -0.2523949593       1.2742629969
H       4.4525826365       -0.0032635334       2.4464586131
H       -5.1522006098       0.3167700678       -0.3630310457
H       3.8845979821       -1.2144119142       1.2600482833
H       -4.5797902452       -1.2786333772       0.1913721151
H       2.7655609967       2.4845469871       3.160837641
H       -3.9182085641       0.285952483       3.6444802053
H       2.5960503226       2.8737522874       1.427120167
H       -2.9724062843       -1.1215451099       3.0846128765
H       1.1422319053       2.7037343277       2.4413397625
H       -2.1373536535       0.3980248932       3.496521601
H       2.1325266188       -0.0112801044       4.3624008876
H       -4.4205459679       2.7017725468       1.9087232095
H       0.454650124       -0.0507415756       3.7477784877
H       -2.6611846687       2.9864673119       1.7400845695
H       1.5304684866       -1.4523452359       3.5023595119
H       -3.6854830898       2.8689609176       0.2841937421
H       -1.8409723809       -4.9693537897       -1.8866037132
H       -3.6379541215       -2.4852986659       -1.6846526117
H       -3.2703410984       -4.7517941335       -0.8742807184
H       -3.3360695856       -3.4899963728       -3.1075113656
H       -0.0288774527       -3.5811431763       -2.9836640008
H       -2.8196629995       -2.4025031567       1.0270200605
H       1.4494468494       -1.3707180272       -3.3451894547
H       -0.6324461724       -1.9509277875       2.5369848282
H       2.4327378531       -2.7351989823       1.3124424142
H       0.2782462869       -6.1250801549       -0.3828795317
H       0.2088545699       1.5926224175       -2.0455553891
H       -3.5002188946       -0.0457272993       -3.5397109804
N       3.0311764213       1.0947965276       -1.8201613548
C       3.0704535079       -0.0869532792       -1.6373342478
C       3.5473488996       3.3250376258       -3.6084313009
C       1.6653649451       3.648245539       -1.1671562948
N       3.1137605028       -1.3135182511       -1.4938473825
H       3.6903076824       4.4183748625       -3.6934349696
H       4.4522270107       2.830371475       -4.0057311815
H       2.6940913314       3.04365075       -4.2519776221
H       0.9334253068       3.8188760977       -1.9754366652
H       1.1851807135       3.0196442873       -0.3990079745
H       1.9084012981       4.6280011257       -0.7162849214
C       3.7183662151       -3.5110245966       -3.3867218676
C       5.3390603434       -3.1373732238       -0.7251865732
H       4.5019633861       -4.1953392914       -3.7614964858
H       2.9099102085       -4.1256147879       -2.9567879941
H       3.3020478409       -2.9684449987       -4.2549486903
H       6.1452240609       -3.7879634323       -1.1122463754
H       5.7995629758       -2.3767436933       -0.0695935579
H       4.6729817726       -3.7557957842       -0.1025875416
C       4.7287123603       3.2179610328       -0.7564040925
H       4.9432445717       4.3028575442       -0.7606981261
H       4.5737334913       2.9060595699       0.2909720294
H       5.6229116427       2.692353505       -1.1383450618
C       5.6428424152       -1.1389680086       -3.0306297148
H       5.1443318674       -0.5911040454       -3.8510231002
H       6.0615135963       -0.3905841328       -2.3328580938
H       6.4873335844       -1.7053921191       -3.4649086021
Si       4.4383577246       -2.2905686747       -2.143493287
Si       3.2254202482       2.8264979425       -1.8221586801
H       -3.631738781       -0.0543709568       -1.7799943604
H       0.7279964465       1.3484334525       -3.7183091928
H       1.7866274482       -3.5052419122       2.7624389522
H       0.5627606213       -5.1135757135       -1.798062356
H       2.607416293       -4.1873521601       -0.8331451744
H       2.6974128304       -5.9525270294       -0.7008309733
H       3.4333681967       -4.9522011188       1.4405496477
H       1.8618928708       -5.7296711934       1.7107687322
H       -3.433296387       2.2692395366       -2.8785456566
H       -2.2967030563       1.9388277856       -1.5473482457
H       -1.1528418738       3.0559837628       -3.4779986249
H       -1.5978048909       1.698408893       -4.5342336337
103
C36H60N2Si4Zr --> EBTHIZr_TMS_Int2_opt_freq  @ B3LYP/GD3BJ/def2svpp
C       -0.5905140755       -0.0887499532       -0.1297396382
C       0.0618087456       -2.3807315436       0.9741931005
C       -0.2079624646       -1.2691553565       0.4529993006
C       -0.8835103719       3.0065228123       0.6839646958
C       0.3282153494       -5.4201276404       1.077739631
C       1.8247904459       1.6016338416       0.8488780375
C       -0.342324441       -3.867953525       3.6449546808
C       -0.4268583506       0.8902398881       2.7762028083
C       2.4223616713       -3.5698214441       2.4077968211
C       -3.6047481576       -0.1288537317       0.8223935957
C       -3.5960686441       -0.8848483036       -3.1016505225
C       -3.0648687588       -1.2731261501       1.4654562397
C       -2.3335953415       -1.2776359189       -3.6159558444
C       -3.675005209       -2.4186691246       0.9077600859
C       -1.4056211171       -0.2393885711       -3.3754671455
C       -4.6297914853       -1.9860405824       -0.0622873609
C       -2.1004579835       0.8200054068       -2.7324230528
C       -4.5877066651       -0.5646265639       -0.1178813711
C       -3.4530163798       0.4201484109       -2.5374743192
C       -1.5053169949       2.1872787816       -2.5741806218
C       -5.678915325       -2.9027714639       -0.6332163518
C       0.0208800374       2.1708145204       -2.7444940717
C       -5.3868189569       -4.3821437404       -0.3303499966
C       0.4571837921       1.3175250178       -3.9429891366
C       -4.8526401757       -4.6039396598       1.0900841644
C       0.0497351488       -0.1503245996       -3.7406446709
C       -3.5282237728       -3.8576640763       1.3173949855
Si       -0.0511610813       1.3184175043       0.9587953538
Si       0.5816183551       -3.7779614417       1.9909125446
Zr       -2.2353114223       -1.1826954345       -0.9925076507
C       -4.5442780135       1.2240114355       -1.882175052
C       -5.4268412217       0.320978391       -1.0008181009
H       0.8349550227       -5.4149553155       0.0961639572
H       -0.6759198936       3.6339417545       1.5712102747
H       0.7263982754       -6.2663534104       1.667971488
H       -0.4946756356       3.5447137661       -0.1964163992
H       -0.7453105083       -5.6067464395       0.9036771989
H       -1.9816181003       2.9286308714       0.5864215624
H       2.7596000765       -4.3647696844       3.0993243356
H       0.0556277189       1.6140598895       3.4597898497
H       3.0599306127       -3.6076813204       1.5079725251
H       -1.5135201072       0.9132697156       2.9782748502
H       2.5964653476       -2.5953849609       2.8993879553
H       -0.0601016508       -0.1209641875       3.0277832391
H       0.0307356699       -4.7020337771       4.2693306584
H       2.1416572659       2.4098490428       1.534968961
H       -0.2037728442       -2.9285007776       4.2109717314
H       2.3704719326       0.6831321796       1.128425234
H       -1.4269176577       -4.0111480798       3.4982954658
H       2.1408697447       1.8801590962       -0.1726840338
H       -6.0662192064       -0.308746227       -1.6419151478
H       -4.0865115683       2.0136737343       -1.261816938
H       -6.1131964176       0.9410941683       -0.3948907311
H       -5.1652319031       1.7442938587       -2.6369085421
H       -4.5197496929       -1.4559977966       -3.1580322819
H       -3.3446426046       0.9053573704       1.0429346551
H       -2.1070008909       -2.2107052571       -4.1251123364
H       -2.2837478148       -1.2799755515       2.2212239164
H       -2.7163720619       -4.3447450034       0.7481937787
H       -6.651547429       -2.6319710436       -0.1764733988
H       0.6628393517       -0.5728426144       -2.9249832224
H       -1.9505302988       2.8368050509       -3.3556926105
N       0.9790238904       -3.2354370215       -1.98841479
C       -0.1929953032       -3.3162989507       -1.8283567807
C       3.1450741944       -2.536542507       -3.80622825
C       2.9916464714       -1.4160685563       -0.9050338891
N       -1.443441182       -3.416994321       -1.7441035433
H       4.2309277874       -2.3557429883       -3.9112596541
H       2.8780381137       -3.3877982126       -4.4583677713
H       2.6134214005       -1.6423827238       -4.1756432117
H       2.3206185668       -0.5866203358       -1.1866812103
H       2.7586721363       -1.6664045898       0.1420724338
H       4.0379367028       -1.0654464092       -0.9721098866
C       -3.7539802901       -4.3566218201       -3.4864744022
C       -2.2945256658       -6.2993104034       -1.5228257381
H       -4.3589065654       -5.2694002225       -3.6354216207
H       -4.3457423041       -3.6531333346       -2.8860164437
H       -3.587073881       -3.8977250412       -4.4756989994
H       -2.7408576611       -7.1460540612       -2.0774214197
H       -1.3013319858       -6.6142455311       -1.1596562702
H       -2.9250160083       -6.0992089551       -0.6423168019
C       3.5637991281       -4.4593267501       -1.4274231946
H       4.6604938103       -4.3201150413       -1.409157002
H       3.2386957645       -4.7382660919       -0.4106679835
H       3.3406984988       -5.3054156339       -2.1024441303
C       -0.8765407018       -5.254724697       -4.0168189524
H       -0.6673579199       -4.3898076515       -4.6723689803
H       0.0846606146       -5.6004764863       -3.5972890656
H       -1.2803116668       -6.06720874       -4.6491052123
Si       -2.125075599       -4.820490589       -2.6707204166
Si       2.7070206535       -2.89274234       -2.0124701765
H       -1.7834093179       2.6383423983       -1.6132654514
H       0.2590793927       -0.7486254332       -4.64548118
H       -3.2316295556       -3.916269773       2.3769273993
H       -5.8214547231       -2.7578941684       -1.7197851788
H       -4.6403570749       -4.7643082557       -1.0438481944
H       -6.3021864454       -4.9777105347       -0.4937386923
H       -4.7145862024       -5.6845422409       1.2746632762
H       -5.6009481912       -4.2484338117       1.8239207094
H       0.3923865846       3.2052364621       -2.8521260895
H       0.4773772472       1.7484663922       -1.8354749074
H       1.5515792467       1.3853254793       -4.0784915451
H       -0.0060113687       1.707500835       -4.8701069651
103
C36H60N2Si4Zr --> EBTHIZr_TMS_TS3_opt_freq  @ B3LYP/GD3BJ/def2svpp
C       -0.5183009444       -0.331915718       -0.0939559805
C       0.7239544326       -2.3715822828       0.9498791855
C       0.1949024085       -1.2989447871       0.5065213071
C       -2.0290248004       2.2423061559       0.8326884168
C       1.7779558184       -5.1006801477       1.841529455
C       0.8252953937       2.5267654688       -0.2931954499
C       0.1826145124       -3.4113530607       3.8634349223
C       0.3757901166       1.1760852234       2.3837788586
C       2.9267243906       -2.4702262775       2.9632513381
C       -3.2714964055       -1.2768677686       0.9788983938
C       -3.155729041       -2.2483656191       -2.8941814661
C       -2.4790692934       -2.2658060107       1.6139642941
C       -1.8553907601       -2.4616150057       -3.4040481899
C       -2.8234056045       -3.5277131289       1.0671169863
C       -1.1313524981       -1.2470801987       -3.3188533749
C       -3.8579399281       -3.3215004209       0.1087945714
C       -2.0085817558       -0.2583537998       -2.7946413701
C       -4.126538429       -1.9212253369       0.0375381926
C       -3.2495971133       -0.8829449685       -2.4777326312
C       -1.6531508015       1.2001199016       -2.770441853
C       -4.6447028196       -4.457238214       -0.4925035005
C       -0.4203750289       1.474182677       -3.6496063434
C       -4.4417005162       -5.7442504303       0.3266262516
C       0.6961514609       0.4575197799       -3.3774841314
C       -2.9586708288       -5.9993288135       0.6221098752
C       0.2643752936       -0.9540191312       -3.7974672557
C       -2.3466961156       -4.8896541436       1.4890439577
Si       -0.3524647119       1.3607407859       0.6389555269
Si       1.345852514       -3.3335124385       2.3650259015
Zr       -1.7079200412       -2.0325990133       -0.8344466513
C       -4.4511836259       -0.2488352397       -1.827158271
C       -5.1297867173       -1.2402713638       -0.8589581471
H       2.4929893863       -5.0952177759       0.9997870116
H       -1.8718095291       3.3109091158       1.0706971397
H       2.2363604936       -5.6581383452       2.6792320074
H       -2.6576571945       2.1894975769       -0.0730894085
H       0.8845072717       -5.6599250911       1.5147421706
H       -2.6048131849       1.8026156153       1.6672133468
H       3.3290008219       -2.9744990842       3.8619557845
H       0.460083252       2.1502649152       2.9007746888
H       3.7160323327       -2.4682519373       2.192379456
H       -0.2545080554       0.5099655121       3.0016098981
H       2.7121328401       -1.4189637014       3.2283882722
H       1.3836276561       0.7240765679       2.3365442248
H       0.6772746911       -3.9348764183       4.703751745
H       0.9821998271       3.4497566295       0.2969985939
H       -0.0747889465       -2.3925278185       4.2065420227
H       1.8110249595       2.0473073374       -0.433852554
H       -0.7582748766       -3.9428750765       3.6440572682
H       0.4515274929       2.8245103821       -1.286987703
H       -5.6724774069       -2.0045898958       -1.43977192
H       -4.1300076989       0.6480788559       -1.2704358643
H       -5.8909535282       -0.7098210601       -0.2582601382
H       -5.1818307247       0.0983077514       -2.5834381538
H       -3.9532940613       -2.9861863516       -2.8473767491
H       -3.2478866628       -0.2111547316       1.189892083
H       -1.4770811559       -3.3868095551       -3.8262803493
H       -1.7231708719       -2.0839565346       2.3720499781
H       -2.6327637185       -5.0519565539       2.5459926495
H       -2.8276228758       -6.975255189       1.1214791065
H       -4.8783906872       -6.6026469964       -0.2136337787
H       -5.7171057091       -4.1936822585       -0.5138889566
H       0.977329626       -1.7053911513       -3.4161716969
H       1.6199638314       0.7423678626       -3.9114684184
H       -0.0593511853       2.5014485213       -3.4694084511
H       -2.5134410523       1.7987629999       -3.1202865051
N       2.1647099557       -3.2234058488       -1.478224843
C       1.0198691015       -3.4323621422       -1.171990698
C       4.2482697896       -2.1456962687       -3.1829111238
C       3.4694581921       -0.752781553       -0.5330108166
N       -0.1788423647       -3.8599941411       -1.293640461
H       5.2446711559       -1.6687263809       -3.2317160023
H       4.302920405       -3.1070330757       -3.7251949007
H       3.5333321093       -1.4939386279       -3.7171284343
H       2.6923520011       -0.1652454823       -1.0505763969
H       3.1341795881       -0.8897255455       0.5069270135
H       4.4108997538       -0.1724707471       -0.5363515596
C       -1.9915295576       -5.7452911064       -2.8740984257
C       0.4103699073       -6.7785744114       -1.2081594929
H       -2.2685675954       -6.7868722621       -2.6337033012
H       -2.7352613718       -5.0837864849       -2.4096840065
H       -2.0700090994       -5.6218987894       -3.9685602801
H       0.4271132993       -7.7228178047       -1.7841661956
H       1.437030914       -6.5710797938       -0.8610552782
H       -0.2218796395       -6.9331853547       -0.3171292134
C       4.908963949       -3.5382593118       -0.5012091861
H       5.9156776708       -3.0847250334       -0.4439957846
H       4.569100721       -3.7450725763       0.5282827695
H       5.0008391068       -4.5045573343       -1.0294475537
C       0.8893704614       -5.1816688046       -3.7855592823
H       0.6102131639       -4.3046135307       -4.396442203
H       1.9444297621       -5.0584060164       -3.4893095854
H       0.8118542198       -6.0804503973       -4.4258834592
Si       -0.2365897591       -5.3780763586       -2.2846313211
Si       3.7106455089       -2.3992807948       -1.397525789
H       -4.3698650509       -4.6503217447       -1.5447950282
H       -4.990152698       -5.6559914901       1.2838552492
H       -2.4121003051       -6.0626995621       -0.3318068382
H       -1.2460770484       -4.9443642149       1.4569260753
H       -1.4433315809       1.531126578       -1.7452073
H       -0.7070022951       1.4225123544       -4.7179286319
H       0.9198382632       0.4552484002       -2.2970481107
H       0.2923549789       -1.0355835621       -4.9025728334
103
C36H60N2Si4Zr --> EBTHIZr_TMS_Int3_opt_freq_svp  @ B3LYP/GD3BJ/def2svpp
C       -0.4757039153       0.3484137174       -0.0016487705
C       1.2872695097       -1.4070024979       0.7310610391
C       0.533105167       -0.354812289       0.3806645543
C       -2.6234136656       2.6526137695       0.0153386956
C       1.9315524434       -3.6791948707       2.7050648105
C       0.3547948091       3.3569300566       -0.4398639338
C       0.621212159       -1.0727216225       3.8253848035
C       -0.6102027245       2.293392421       2.255638831
C       3.4731711121       -1.035875907       2.8522437598
C       -2.7647167423       -1.2080639869       1.1020562077
C       -2.411172517       -2.4544231885       -2.6972862071
C       -1.8976497266       -2.1367133568       1.7456739517
C       -1.084189509       -2.6778539512       -3.1235340071
C       -2.1401306107       -3.4225798471       1.199632453
C       -0.4202091287       -1.4270407322       -3.1923510343
C       -3.1457527051       -3.2866912643       0.2040493003
C       -1.3520586383       -0.4228301658       -2.8156607212
C       -3.5233828459       -1.9045243804       0.1275843539
C       -2.5863840892       -1.057626503       -2.4631807943
C       -1.0589090168       1.0355445934       -3.0228436376
C       -3.9102215871       -4.4688450609       -0.3349534595
C       0.4440549225       1.2975346612       -3.2023629355
C       -3.2579345806       -5.8136946842       0.0236356175
C       1.0830006516       0.3064760509       -4.1789545411
C       -2.6918121898       -5.8361315704       1.4491444053
C       0.9816456399       -1.1295822782       -3.6495018485
C       -1.6117976366       -4.7590717354       1.6453615242
Si       -0.8365709013       2.1403579566       0.3809537782
Si       1.7828355781       -1.8123702598       2.5197201127
Zr       -1.0778659269       -1.8751543533       -0.6417201561
C       -3.8359338175       -0.4170501749       -1.9159702718
C       -4.5125572206       -1.3113195012       -0.8474532767
H       2.6930414895       -4.0716363649       2.0102262113
H       -2.7986750189       3.6509986603       0.4578492871
H       2.2365672137       -3.9432713846       3.7345160939
H       -2.8575600474       2.724690288       -1.0598085482
H       0.9800953047       -4.1880797193       2.4816756336
H       -3.3484949158       1.9571582228       0.4740416889
H       3.8152625708       -1.3282419331       3.8631954357
H       -0.8197914897       3.3248144289       2.5958265501
H       4.2319634506       -1.364719187       2.1266430576
H       -1.287460786       1.6113116137       2.8001587811
H       3.4194838286       0.0669780926       2.8191632857
H       0.4255917       2.0408353999       2.5446708923
H       1.2275480112       -0.7299485708       4.683567827
H       0.258110852       4.3473179777       0.0435223757
H       0.0642176555       -0.2003249818       3.4453312283
H       1.4005421304       3.0209824211       -0.3204668113
H       -0.106780354       -1.8043767065       4.215772456
H       0.1616750787       3.4878884982       -1.5168941714
H       -5.0539499261       -2.131978413       -1.3466705277
H       -3.5732046194       0.5521252123       -1.4655758916
H       -5.2770136727       -0.7209750372       -0.3114609484
H       -4.561814826       -0.1968803006       -2.7229233684
H       -3.1728351096       -3.2198984111       -2.5859763788
H       -2.8408161801       -0.1484266193       1.3302129242
H       -0.6541807764       -3.6387408261       -3.3877769789
H       -1.2184033733       -1.9100707065       2.5567511237
N       3.0387269223       -2.3614406176       -0.7974262383
C       1.8385652808       -2.3298807283       -0.3530699294
C       4.7993205018       -1.2494123661       -2.8360183005
C       3.9934457998       0.4981445206       -0.4762652119
N       0.8249058294       -3.163579413       -0.7528303809
H       5.6819478697       -0.6105658185       -3.0277008729
H       5.0262217084       -2.2655919042       -3.2064348197
H       3.9599684049       -0.8549901922       -3.436480674
H       3.0963938425       0.8584843709       -1.0139519071
H       3.7925040554       0.5973865291       0.6027159756
H       4.8348979298       1.168943746       -0.7329592582
C       -0.0606702878       -5.8499669311       -1.7546463529
C       2.6463499316       -5.5572878102       -0.4787744523
H       -0.3032065695       -6.3258777744       -0.7893269923
H       -0.9813719118       -5.3846454772       -2.1423761376
H       0.2264856748       -6.6574883517       -2.4540089523
H       2.9643803403       -6.4925155402       -0.9771691401
H       3.5395631179       -4.9389658593       -0.2950386629
H       2.2010052352       -5.8293759475       0.4945348405
C       5.8988917162       -1.9707857149       -0.1024494905
H       6.7931658624       -1.3656708884       -0.3415572521
H       5.7923578197       -1.9937867322       0.9958044287
H       6.0911454221       -3.0058144       -0.4405150735
C       2.1487807539       -4.4069442819       -3.2841587773
H       1.4076910104       -4.135947662       -4.0552279333
H       2.9254727266       -3.6272462139       -3.2559191274
H       2.6195520279       -5.3576040935       -3.5999233621
Si       1.3936997812       -4.6501374857       -1.5653640973
Si       4.3747532464       -1.2887463973       -0.9903318737
H       -4.921352072       -4.4250914594       0.1161810947
H       -4.0769152389       -4.4160440956       -1.4246285224
H       -2.4436677343       -6.0253344401       -0.6854363934
H       -4.0010958093       -6.6204567399       -0.1021493056
H       -2.271730575       -6.8330777956       1.6706274282
H       -3.5108613105       -5.66518522       2.1741238053
H       -0.7059850938       -5.0291178878       1.0747090747
H       -1.3076656297       -4.706575785       2.7043205969
H       -1.5939956665       1.3555644482       -3.9395247409
H       -1.4677766705       1.652716349       -2.2122998885
H       0.5977707721       2.3336007676       -3.5505955085
H       0.9480940453       1.2083864979       -2.2243345308
H       0.5759560453       0.3774776173       -5.1605784104
H       2.1425869974       0.567556072       -4.347026473
H       1.6926027056       -1.2715979839       -2.8170719159
H       1.2878837749       -1.8490273785       -4.4255698253
103
C36H60N2Si4Zr --> EBTHIZr_TMS_Int3_NTMS_TS1_opt_freq_svp  @ B3LYP/GD3BJ/def2svpp
C       0.2092044197       -0.2850558365       -0.0099294099
C       2.6003505305       -1.2026964581       0.5707585704
C       1.4105096727       -0.6286134653       0.3032803475
C       -2.1482566349       1.8275687938       -0.0136227307
C       4.7994199914       -2.2860469505       2.4719516076
C       0.6809492885       2.5704196952       -1.1717596229
C       2.3827868803       -0.7528995882       3.6751609058
C       0.2561097355       2.0792300218       1.8060440219
C       4.4317935396       0.7784242604       2.1221332699
C       -1.4915178344       -2.675466979       1.5806280469
C       -0.9488893728       -4.2045311582       -2.0606006863
C       -0.1873350023       -2.6010353819       2.1435558423
C       0.0353029688       -3.5407731003       -2.829761686
C       0.4748208963       -3.8265218026       1.8997811046
C       -0.3463999302       -2.1849250214       -2.9664738022
C       -0.4237096255       -4.6644774284       1.1689360368
C       -1.5978699562       -2.0171220353       -2.3015071428
C       -1.6532515059       -3.9588883228       0.9966938283
C       -1.9733346552       -3.2631412485       -1.7282985033
C       -2.4427566539       -0.783855187       -2.4510970899
C       -0.1593360084       -6.1287021109       0.931821473
C       -1.6807376578       0.3499475366       -3.1549666734
C       1.293130457       -6.5117973476       1.2554269244
C       -0.7876194409       -0.1410043667       -4.2992388743
C       1.8040531531       -5.8353604376       2.531551064
C       0.299406757       -1.0881839446       -3.7678328448
C       1.819832352       -4.3080845043       2.3688890731
Si       -0.2832516206       1.5226625165       0.0762576952
Si       3.545920197       -0.8978393479       2.1896420062
Zr       0.0793015035       -2.6556785035       -0.4031328505
C       -3.2122931139       -3.5515173312       -0.9245181175
C       -2.8754077513       -4.4593987779       0.2732764161
H       5.1544885358       -2.7004178041       1.5135213055
H       -2.3640347326       2.8236988589       0.4157833442
H       5.6762332984       -1.9106795443       3.0300845043
H       -2.5640668564       1.8093270416       -1.0327575485
H       4.3576497904       -3.1108372885       3.055921495
H       -2.6907225773       1.0800956095       0.5937798667
H       4.901896091       0.9750884322       3.104290238
H       0.0045983176       3.1420825563       1.9802902595
H       5.2186639896       0.836933267       1.3551267311
H       -0.2394350663       1.4786005215       2.5901656496
H       3.7090934901       1.5919023267       1.9274919273
H       1.3472606541       1.9595744662       1.9298219416
H       2.9574260077       -0.3536147792       4.5316171031
H       0.4820021867       3.6466160212       -1.0114085473
H       1.5541558191       -0.0509945116       3.4769945665
H       1.7639077565       2.3979810321       -1.0328480588
H       1.9543568612       -1.7193650741       3.9843629351
H       0.4400577358       2.335804556       -2.2224320833
H       -2.6923782109       -5.4874654233       -0.0799078628
H       -3.6384526088       -2.6005957019       -0.5609392802
H       -3.7393047309       -4.5169787366       0.9600094829
H       -3.9930756087       -4.0209193384       -1.5533998431
H       -0.9383014524       -5.260758819       -1.7976629607
H       -2.2373504257       -1.8803459234       1.6029732235
H       0.9438167967       -3.9846041505       -3.2208911036
H       0.220908217       -1.7411166837       2.6627978138
N       4.2723717972       -2.3012373219       -1.0201870939
C       3.036968099       -2.1570877461       -0.4859871337
C       6.1302266715       -1.1469674672       -3.1283604628
C       4.4648867089       0.6534255109       -1.428372908
N       2.1682519395       -3.026424651       -0.961015191
H       6.8151186123       -0.2917555386       -3.2846533763
H       6.7067783103       -2.0708503505       -3.2948525702
H       5.3436919435       -1.0905754209       -3.899122619
H       3.7203504008       0.6114497658       -2.2455424228
H       3.9207242463       0.8923599351       -0.5044506909
H       5.1600143019       1.4851746123       -1.6482626578
C       2.9590569604       -5.5956732407       -1.9149108592
C       5.5855408184       -4.5535068638       -2.0653351813
H       3.3421620261       -6.1311578423       -1.0279140682
H       1.8590036562       -5.5726581532       -1.8495932715
H       3.2539096447       -6.2000469074       -2.7948794311
H       5.7034230395       -5.3633176111       -2.8106885576
H       6.3665204024       -3.7992575877       -2.2579603423
H       5.8056824198       -4.9952848363       -1.0732526448
C       6.8715880526       -0.9816854443       -0.1956801567
H       7.5921117187       -0.1899459321       -0.4735026743
H       6.5850535315       -0.8279046373       0.8561709916
H       7.3964839446       -1.9528626614       -0.2576677967
C       3.4199774411       -3.1736030902       -3.8065798935
H       2.7110294903       -3.811903191       -4.3630734375
H       2.9944150301       -2.1574915736       -3.7599943501
H       4.3484815194       -3.127202924       -4.4009841289
Si       3.7800785384       -3.8613989804       -2.0673736943
Si       5.408278927       -0.9885408464       -1.3892724379
H       -0.8446796688       -6.7038833621       1.5854533988
H       -0.4039709161       -6.4350076543       -0.10047862
H       1.9397961364       -6.2113778185       0.4174236599
H       1.3708079684       -7.6097119201       1.3406342512
H       2.8208385547       -6.1944556964       2.7687668336
H       1.1573554403       -6.1101254185       3.3874343965
H       2.6035860177       -4.0311660025       1.642353645
H       2.0845139282       -3.8212609618       3.3209747847
H       -3.3302365206       -1.0587086391       -3.0546906202
H       -2.8324601347       -0.4365898025       -1.4800207271
H       -1.033395205       0.8526356655       -2.4239319323
H       -2.3975050952       1.1080845514       -3.5159184891
H       -0.3215242609       0.7218103128       -4.8068813834
H       -1.3980847002       -0.6691747696       -5.0567287933
H       1.0143029286       -0.5167942019       -3.1453125625
H       0.8839954181       -1.5209330857       -4.5954095099
103
C36H60N2Si4Zr --> EBTHIZr_NCNTMS2CTMSCCTMS_opt_freq_svp  @ B3LYP/GD3BJ/def2svpp
C       -1.1560204657       0.4884383894       -0.0525389265
C       -2.4110423125       0.3300573098       0.1670519294
C       -3.753715757       0.14706248       0.1641477028
C       -4.2412474181       -0.4312266757       -1.119590677
C       1.94383123       0.2928485462       0.1423245096
H       2.1441700019       -0.1892476522       -0.8292445454
H       2.7671491703       0.0175186476       0.8271830319
H       1.9851115141       1.3864479506       -0.0090002387
C       0.1513376088       0.523956488       2.6267239844
H       0.1879954439       1.6277131693       2.5836017032
H       0.9697146091       0.178141477       3.2851736319
H       -0.8103672943       0.2386484434       3.0918417377
C       0.1483515781       -2.1013227089       0.9940174195
H       -0.8222837194       -2.3846482947       1.4395060436
H       0.9545676768       -2.5308607425       1.617511636
H       0.2009446373       -2.5744832529       -0.0026355749
C       -3.9936949794       2.278908112       2.3589855002
H       -4.510786471       2.5728233279       3.2915053269
H       -4.1090352568       3.1024519667       1.6328515745
H       -2.9180601845       2.1762931658       2.5882365614
C       -4.471244145       -0.6214672091       3.0835950248
H       -3.3922348561       -0.7701524432       3.2756013831
H       -4.9066099872       -1.605433404       2.8442601129
H       -4.9361117771       -0.2663606403       4.0226224685
C       -6.5576324563       0.9082807069       1.383102582
H       -6.7264287893       1.7846427657       0.7335169011
H       -7.012080462       0.0326041741       0.894690066
H       -7.080941351       1.091420848       2.3400649828
C       -3.7505981118       -3.1123852057       0.3359325542
H       -2.9669040984       -2.934608498       -0.4211459187
H       -3.6915066014       -4.1710349374       0.6503626247
H       -3.5163986532       -2.4794157241       1.205102534
C       -6.7848060707       -2.9862198958       0.9443373528
H       -6.6959920255       -2.2304948761       1.742664597
H       -6.6908594454       -3.984721086       1.4111828587
H       -7.8008606037       -2.9084726678       0.5217939466
C       -5.7646800013       -4.0642307614       -1.7349521687
H       -6.7573661554       -3.9619468854       -2.2069477027
H       -5.7027085184       -5.0828777949       -1.3082543309
H       -5.0024611609       -3.9771728918       -2.5291664877
C       -8.3744679625       -1.2841226467       -1.7693726328
H       -8.4431616002       -2.3857450744       -1.7784623564
H       -9.1452724007       -0.9019707212       -2.4644687064
H       -8.6337115295       -0.9334888855       -0.7547826248
C       -6.3551884585       -1.2475307213       -4.0714628365
H       -5.4489794021       -0.7694465466       -4.4781254427
H       -7.2110378764       -0.9895165032       -4.7240539812
H       -6.2108903434       -2.3401092467       -4.1142131278
C       -6.7548378111       1.2452066086       -2.3560507614
H       -7.1225335852       1.6599321476       -1.4028956914
H       -7.4352839285       1.5803209501       -3.1604816212
H       -5.7585058157       1.6685816308       -2.5542429805
C       -3.3045134169       2.7136198761       -3.1818917631
H       -4.1325279431       2.3702002948       -3.8010255025
C       -3.3288304518       2.9093910776       -1.7748772686
H       -4.1811092549       2.7517785902       -1.1169677186
C       -2.0407476181       3.3568341695       -1.3743589482
C       -1.5816385889       3.8072194483       -0.0168424346
H       -1.8928128738       3.086609249       0.7531864898
C       -0.0608111523       4.0018648243       0.0204009224
H       0.2251721246       4.5332361721       0.9448463722
C       0.435973262       4.7658820956       -1.2130087336
H       1.5115997454       4.9971613907       -1.1199029141
C       0.1908515739       3.9645577097       -2.5020375587
H       0.9378847418       3.1532906778       -2.5626517973
C       -1.2164977597       3.4199649037       -2.5334649958
C       -1.9987449737       3.0139459679       -3.6613136732
C       -1.5290353874       2.8855185964       -5.0877644149
H       -1.3094877933       3.8814445891       -5.5182320322
H       -2.3531765274       2.4634627884       -5.6870780335
C       -0.2835433403       1.9821182796       -5.209366663
H       -0.1370225113       1.6957426557       -6.2676056694
H       0.6160022305       2.5467535957       -4.9161521387
C       -0.3745257437       0.7495929395       -4.3449571219
C       0.4656010257       0.4360168722       -3.24101916
H       1.2890735653       1.0490829149       -2.8760050207
C       0.0521206039       -0.8111372023       -2.6991565309
H       0.5181638467       -1.3439364591       -1.8744542572
C       -1.0338870271       -1.2900400978       -3.4727908747
C       -1.7163144506       -2.6256061785       -3.3904958559
H       -1.9854178403       -2.8600103426       -2.346247698
C       -2.9666606219       -2.677968026       -4.2791396625
H       -3.280445095       -3.7278257205       -4.4178824414
C       -2.7377456646       -2.0128375554       -5.6435020953
H       -3.6375779576       -2.1282606889       -6.2728619647
C       -2.403741139       -0.5173106143       -5.4980585576
H       -3.3196921432       0.0241697963       -5.1969284128
C       -1.3179397657       -0.3200361243       -4.4737266645
N       -3.5607625333       -0.2769829047       -2.206268077
N       -5.482612969       -1.1429512013       -1.1007021265
Si       0.2849007173       -0.2179885659       0.891048097
Si       -4.7154414093       0.6567314686       1.7027709617
Si       -5.460268192       -2.7724251532       -0.3861974615
Si       -6.6821350327       -0.6373632098       -2.3144790512
Zr       -1.8256117753       0.9105872823       -2.2733402654
H       0.3649743092       4.6018708333       -3.3880386169
H       -0.0952531633       5.7349451514       -1.275231091
H       0.4267325864       3.0101838598       0.0551778132
H       -2.0820215221       4.7653282037       0.2262560871
H       -2.0927337672       -0.0942426439       -6.4706484536
H       -1.9084721488       -2.5208955662       -6.173233216
H       -3.7732216889       -2.146882244       -3.7536202156
H       -0.9910413168       -3.4006691874       -3.7089570585
103
C36H60N2Si4Zr --> EBTHIZr_TMS_Int0_opt_freq_svp  @ B3LYP/GD3BJ/def2svpp
C       -1.2001513949       0.5068951009       0.083912352
C       0.0885846767       2.6903231671       0.1003377119
C       -0.8536268703       1.7722842716       0.157453391
C       -2.0476757318       -2.4138643733       0.5055149771
C       1.8946637954       5.1340923191       -0.3300501504
C       -4.0841378533       -0.2661774061       -0.2945130311
C       -0.9381262999       5.4333762683       0.8113320146
C       -2.9281153796       -0.2566810663       2.5545946369
C       -0.5630194777       4.7640564436       -2.1575522649
C       1.6313236898       -1.5418725658       0.9472871981
C       2.9274145533       1.0615878751       -1.9003975933
C       0.8637754852       -0.8082410273       1.894022181
C       1.8386759061       1.8523237645       -2.3551849185
C       1.6011778317       0.3367908791       2.2800527487
C       0.7943521062       0.9830808583       -2.7740763452
C       2.8440766507       0.3087901603       1.5716106636
C       1.2406778796       -0.3541745478       -2.5658331597
C       2.8757222616       -0.8665809713       0.7612041828
C       2.5660038719       -0.3129021815       -2.0322193038
C       0.4129846621       -1.5563565876       -2.938728713
C       3.8989547466       1.3669757362       1.7652492532
C       -1.0471099283       -1.1679137313       -3.222184664
C       3.3192019573       2.6021554548       2.4729559543
C       -1.142438837       0.0992350471       -4.0814327201
C       2.4675502127       2.2128476493       3.6883542472
C       -0.554289339       1.3170674236       -3.3505722594
C       1.2261209981       1.4070371386       3.2715921979
Si       -2.5249110607       -0.5935913378       0.7318870553
Si       0.1277743144       4.4602025373       -0.4158332761
Zr       1.0939262061       0.620118163       -0.2299290499
C       3.4146810342       -1.486638471       -1.6180566404
C       3.9629313383       -1.2920756879       -0.1907413041
H       1.9488045193       6.1571145783       -0.7462327717
H       -2.903499299       -3.0675407928       0.7566774288
H       2.2434640912       5.1792885842       0.7166817762
H       -1.7665352336       -2.6161927889       -0.543590677
H       2.6092434579       4.5057460475       -0.8882053959
H       -1.1998803272       -2.7168657984       1.1439961969
H       -0.6466873941       5.8495754921       -2.3553029022
H       -3.7613635321       -0.893544551       2.9068083142
H       0.0745497032       4.327602984       -2.9457527474
H       -2.0606322399       -0.4388171788       3.2142329259
H       -1.5694101917       4.319933813       -2.2609095385
H       -3.2264044102       0.7994584978       2.6874929976
H       -0.9277916314       6.5164105804       0.5857616558
H       -4.9256889332       -0.9036487227       0.0360876336
H       -1.9866823851       5.0850492381       0.7769198771
H       -4.395197093       0.7903101651       -0.2015804068
H       -0.5724225845       5.2926709962       1.844611393
H       -3.9005299348       -0.4676997971       -1.3653512124
H       4.7580309309       -0.5324754095       -0.1987258834
H       2.8065006168       -2.4060250082       -1.6608454938
H       4.4381193599       -2.2278216898       0.1563764743
H       4.2530487155       -1.6371388065       -2.3241048878
H       3.8882845435       1.4341451811       -1.5442328353
H       1.3377265873       -2.4824053936       0.4798218434
H       1.8160232815       2.937748793       -2.4097911722
H       -0.1114499877       -1.0836735209       2.2839450902
N       6.3718279132       2.2306327634       -0.8523947146
C       6.7957007056       1.2723463426       -0.2394859482
C       8.005210756       4.5310041717       -1.6958943436
C       5.1097783638       4.1202557094       -2.6916234405
N       7.1734455201       0.2879462208       0.3451890517
H       7.9904866539       5.6038681661       -1.9642116021
H       8.7100620016       4.4017150127       -0.8543500671
H       8.4026218959       3.9695701603       -2.560847939
H       5.4741743362       3.5544913556       -3.5678248292
H       4.099653902       3.7486891326       -2.4508138128
H       5.0193364984       5.1831659625       -2.9816464342
C       7.7122178114       -2.577112109       0.0922443881
C       6.4984883693       -1.3687196308       2.6822366171
H       8.0471301442       -3.4877712215       0.6227048421
H       6.7078569728       -2.7745045458       -0.32251075
H       8.4002459835       -2.403537492       -0.7548282484
H       6.7897774583       -2.2632053713       3.2639092433
H       6.503898242       -0.5033645878       3.3692827004
H       5.4621049166       -1.5132473193       2.3301896072
C       5.6429738993       4.8396149824       0.2836270793
H       5.5285271145       5.9204123346       0.0804634099
H       4.6590974284       4.4505679536       0.594936933
H       6.3405297592       4.7226822131       1.1330554877
C       9.4227519587       -0.7446749098       1.9043160288
H       10.129388305       -0.5576313912       1.0756040725
H       9.4265147596       0.1447093707       2.5603186514
H       9.8042219451       -1.6011646011       2.4907898626
Si       7.6916530573       -1.0939652758       1.251450129
Si       6.2807289473       3.9277634634       -1.2345770098
H       4.7208870887       0.9459287023       2.374147767
H       4.3569906528       1.6617076594       0.8074352774
H       4.1439144051       3.2691026899       2.7776027122
H       2.6903184141       3.1678351197       1.762437518
H       3.085647113       1.6098036683       4.3817594936
H       2.1564616253       3.1157855044       4.2421017275
H       0.4760406338       2.0858713948       2.8259680802
H       0.7500577067       0.9480291791       4.1565855472
H       -1.2436502577       1.6272084811       -2.5433899587
H       -0.470820761       2.1765209862       -4.0376613785
H       -0.598646113       -0.0612304487       -5.032754018
H       -2.1956540706       0.2988482178       -4.3455889285
H       -1.5628487741       -2.0099898912       -3.7158646599
H       -1.5621473386       -0.9807445723       -2.2644275476
H       0.8541017638       -2.0215174126       -3.8426012197
H       0.4536083774       -2.3296743541       -2.1500942005
103
C36H60N2Si4Zr --> EBTHIZr_TMS_TS13_opt_freq4  @ B3LYP/GD3BJ/def2svpp
C       -1.1924814822       -0.5915157329       0.0168789624
C       -3.3447570292       -0.5048223012       1.3777420758
C       -2.2224325628       -0.2373001586       0.7538666321
C       1.12320201       -0.7758183482       -2.0321796889
C       -4.2826871723       2.0325851736       2.7295620819
C       1.0206602262       1.4566457951       0.069048122
C       -2.7637056769       0.0833564108       4.450989012
C       -0.964471776       1.5032692742       -2.2607843925
C       -5.5473195684       -0.6596138045       3.5928273532
C       -1.5623093848       -3.3438578308       -1.8684045454
C       -2.7522362922       -4.4269966017       1.778884753
C       -2.1442688776       -2.1127922159       -2.2834047163
C       -2.4873987601       -3.3285033315       2.6422817864
C       -3.5487273987       -2.2408865178       -2.2284555578
C       -1.1437533934       -2.9159021803       2.4301301444
C       -3.8457074739       -3.5796494674       -1.8249361574
C       -0.5951632765       -3.7412795062       1.408604972
C       -2.6232090552       -4.2641854686       -1.6001396434
C       -1.5800668348       -4.6942009536       1.01641296
C       0.8472458792       -3.6713688676       0.9828711672
C       -5.2152565969       -4.1880907175       -1.9795429335
C       1.5376637171       -2.4078794552       1.515659217
C       -6.2766068104       -3.175208125       -2.4540753329
C       1.167272606       -2.1342379405       2.9763567744
C       -5.7143804464       -2.1248460793       -3.4210894671
C       -0.3366752513       -1.8548816085       3.1199411543
C       -4.6039354801       -1.3032274337       -2.7461536343
Si       -0.0411667866       0.3594575278       -1.055735336
Si       -3.9650607861       0.1772147059       2.9817644398
Zr       -2.5463247067       -2.4685101366       0.2389884261
C       -1.4037226717       -5.7743122573       -0.0177456953
C       -2.4719067698       -5.6823896986       -1.1230191014
H       -4.6732057756       2.4915071811       3.6573482342
H       1.8962670192       -0.1711426169       -2.5418014225
H       -3.3346497372       2.5398043797       2.4713811983
H       1.640907337       -1.4827945809       -1.3601647666
H       -4.9974721459       2.2401774978       1.918058799
H       0.6043122179       -1.3675851578       -2.8058949747
H       -6.3916215577       -0.5465137431       2.89499623
H       -0.2623152583       2.1323975366       -2.8398546198
H       -5.3814606971       -1.7384137553       3.7465570827
H       -1.5884486268       0.9436266563       -2.9808594637
H       -5.8446010472       -0.2220016516       4.5639024681
H       -1.6384767524       2.1737286349       -1.6962018045
H       -3.1949481331       0.6484170686       5.299641706
H       1.7242263748       2.0775009674       -0.5170185136
H       -2.5950090212       -0.9519274935       4.7927045001
H       0.3779363419       2.1321778718       0.6627748354
H       -1.7819916774       0.5266594734       4.2122491628
H       1.6092590494       0.8482314788       0.7790009402
H       -3.4408705424       -6.0358913455       -0.731238006
H       -0.4018409624       -5.6779037969       -0.4676525209
H       -2.209842282       -6.3592941305       -1.9588120098
H       -1.4340831871       -6.7744012039       0.4530650154
H       -3.6854407707       -4.9746166839       1.7116726393
H       -0.4954674431       -3.5579124292       -1.8289865146
H       -3.1860485101       -2.8949465639       3.3552931895
H       -1.6164961793       -1.2341722891       -2.6340309656
N       -6.4581009217       -0.8473533103       0.2529015891
C       -6.0461361923       -1.8978754668       0.6503338429
C       -8.2203456067       0.5122439402       -1.6209276066
C       -7.8502121619       1.5211642754       1.2618833363
N       -5.6296089409       -2.9972326436       1.031181706
H       -8.6096997465       1.4878925249       -1.9666502501
H       -7.748866848       0.010124822       -2.4840730592
H       -9.0798350646       -0.1022135796       -1.2970051347
H       -8.6977066295       0.8913016055       1.5879613246
H       -7.1688681094       1.6454001535       2.1197407205
H       -8.249942872       2.517619887       0.9964065836
C       -5.9734876451       -5.9860182265       1.4437649494
C       -8.3240894445       -4.150975006       0.6727096816
H       -6.793545677       -6.7231753348       1.5286322564
H       -5.4856445502       -6.1422044132       0.4672263236
H       -5.2419623365       -6.2217092419       2.2355919129
H       -9.0732818396       -4.8631313982       1.0649940076
H       -8.7564867691       -3.1356308095       0.7373096309
H       -8.1647693851       -4.3781388344       -0.3964522041
C       -5.4882164173       1.7377547585       -0.7855253143
H       -5.6344659376       2.8159643788       -0.5915237453
H       -4.5842839629       1.4010990754       -0.248401538
H       -5.3075403468       1.6099208033       -1.8670385217
C       -7.044147224       -3.9841122685       3.479924975
H       -6.1063990114       -4.014716281       4.0628907594
H       -7.5249952288       -3.0084719118       3.6655934627
H       -7.7102015875       -4.7775906877       3.8681322679
Si       -6.7132673289       -4.2631834247       1.649010403
Si       -6.9853663379       0.7474038749       -0.2196213329
H       -5.124458636       -4.9933000723       -2.734031419
H       -5.5554550099       -4.6784875078       -1.0560347847
H       -7.1091284041       -3.7244752799       -2.9280905699
H       -6.7080583562       -2.6476486331       -1.589852446
H       -5.3067007613       -2.6218693662       -4.3222459494
H       -6.5269060776       -1.4592857518       -3.7627825635
H       -5.0414002499       -0.7111236058       -1.927838488
H       -4.1560911344       -0.5834436447       -3.4528118998
H       -0.5623531147       -0.8683974029       2.6764938642
H       -0.6154241929       -1.797329741       4.1836804665
H       1.4481482834       -3.0050962211       3.6004656505
H       1.7399133359       -1.2703813981       3.3575355446
H       2.6313214264       -2.507597891       1.4007714078
H       1.2183880197       -1.5444130448       0.9107086125
H       1.3682561318       -4.5685491936       1.3728103617
H       0.9463801632       -3.7194437096       -0.1157638546
103
C36H60N2Si4Zr --> EBTHIZr_TMS_Int13_opt_freq_svp  @ B3LYP/GD3BJ/def2svpp
C       -3.3582277815       0.9455218186       -0.0957334023
C       -1.2762800641       2.3360537727       -0.5088040494
C       -2.5112541719       1.9287453029       -0.2957388703
C       -5.3093246775       -1.1727613144       0.9545108469
C       0.1665838243       4.8788684738       0.1646280656
C       -6.3124173259       1.3423263181       -0.488217445
C       -2.0377133907       4.8894519882       -2.0035588305
C       -5.1752649188       1.5958196736       2.3519220807
C       0.7120214353       3.6612954395       -2.5855916602
C       -1.6434634649       -1.7726468786       1.4543486929
C       0.5661884973       -0.7900627554       -1.8069221271
C       -1.9560340456       -0.5596125836       2.1321643072
C       -0.0581089318       0.2649459202       -2.5178909927
C       -0.767182875       0.1959637587       2.2755463541
C       -1.3901032411       -0.125506095       -2.823657555
C       0.2958357321       -0.5653258795       1.6946715557
C       -1.5882057176       -1.4322614497       -2.2908401689
C       -0.2382991174       -1.7918223171       1.2015328145
C       -0.3751818543       -1.8535348029       -1.6602299401
C       -2.8728955824       -2.1972375353       -2.4717517622
C       1.723982738       -0.0941966685       1.7256678692
C       -4.0092440068       -1.2808441193       -2.9539672059
C       1.7955010017       1.4172188675       1.9889420039
C       -3.5457041425       -0.331714207       -4.0673762836
C       0.917320385       1.822332352       3.1801329678
C       -2.4579809581       0.6316375249       -3.5641173935
C       -0.5747259283       1.5444280333       2.9228073631
Si       -4.993992774       0.6784109877       0.7007562441
Si       -0.6141140312       3.8890643722       -1.2539723811
Zr       -1.2231265695       0.029345445       -0.252035157
C       -0.1335424503       -3.1423541649       -0.9173534702
C       0.508608927       -2.8693450933       0.4581278491
H       0.5297378266       5.8675287315       -0.1727887233
H       -6.3553522424       -1.3457096128       1.268599124
H       -0.5659186168       5.0395959385       0.9762026449
H       -5.1434758632       -1.7268749754       0.01295883
H       1.0213867721       4.3232811729       0.5902093058
H       -4.6538237805       -1.6147089682       1.7247760619
H       1.0949770188       4.654835268       -2.8829202571
H       -6.1901938337       1.4664618663       2.7728818404
H       1.5712515905       3.0699092268       -2.2229525581
H       -4.4491975363       1.247252582       3.1082622819
H       0.3053785359       3.182707783       -3.493993292
H       -5.0032562424       2.6778482189       2.2042824554
H       -1.6914916667       5.8614940064       -2.4021336369
H       -7.330172114       1.2075418579       -0.0759783184
H       -2.5106187553       4.329160958       -2.8313937928
H       -6.1568534091       2.4202151693       -0.6766972242
H       -2.8186428795       5.0869613674       -1.2467415002
H       -6.2641942005       0.8225129571       -1.4619783974
H       1.5544576771       -2.5494082329       0.3177065853
H       -1.0933204341       -3.6683936324       -0.7784401622
H       0.5477218706       -3.8027972104       1.0499114396
H       0.5083864469       -3.8258326574       -1.5053860915
H       1.5947125054       -0.7741472679       -1.4515968214
H       -2.349111067       -2.5683224299       1.213876626
H       0.4110409763       1.202373655       -2.7957581126
H       -2.9329595589       -0.2638140107       2.5022354723
N       3.8130239128       2.4344330002       -0.7552253157
C       3.8955510946       1.2388608121       -0.9280836856
C       6.370723333       3.8531618413       -0.5576466559
C       3.7627652328       5.3116155741       -1.3707535518
N       3.9015287411       0.0391933259       -1.1177161199
H       6.8717437648       4.7991832777       -0.2800890803
H       6.810146266       3.0451289128       0.0558086629
H       6.6068082257       3.6420651734       -1.616567492
H       3.9011065858       5.0860832028       -2.4430295317
H       2.6813626446       5.4149552931       -1.1825503076
H       4.2426608137       6.2849000711       -1.1579286105
C       3.7401157597       -2.6357700272       -2.3198325154
C       4.8395848439       -2.2016526143       0.5402943556
H       4.2874383436       -3.5831016778       -2.4800907064
H       2.7552282849       -2.8833574551       -1.8878396787
H       3.563339376       -2.1704137597       -3.3058981947
H       5.3792151714       -3.1669083649       0.5396274751
H       5.3770377157       -1.5111647449       1.2152605349
H       3.8356847936       -2.3745129126       0.9670193196
C       4.1241323529       4.291604571       1.5226216484
H       4.5360914785       5.2696847303       1.8339427763
H       3.0353863995       4.3088736029       1.7047475544
H       4.5655589495       3.5141132938       2.1712901333
C       6.4511579897       -1.1992829407       -1.9073222074
H       6.3932770101       -0.7609612881       -2.9201780364
H       7.0272748562       -0.5039553917       -1.2696217569
H       7.0197223599       -2.1451702504       -1.9777161454
Si       4.7288274141       -1.4925555627       -1.2019847294
Si       4.5070777552       3.96821967       -0.2916569348
H       2.2577404395       -0.6304179655       2.5360783065
H       2.2559783042       -0.3418418062       0.7944614727
H       2.8431323091       1.7077480644       2.169960118
H       1.4675472357       1.9623254865       1.0855967396
H       1.2499054709       1.2585132047       4.0733761437
H       1.059511735       2.8928815343       3.4101459981
H       -0.9908930598       2.3330800053       2.2702838307
H       -1.1399164323       1.5902135797       3.8710975218
H       -2.9183520866       1.3845650756       -2.8970127465
H       -2.011379741       1.1888714141       -4.4067807356
H       -3.1521523155       -0.9256103877       -4.9152759108
H       -4.4042996776       0.2454784345       -4.4529218452
H       -4.8573128038       -1.8969336845       -3.3006318669
H       -4.3654979303       -0.674842158       -2.103177258
H       -2.7026865277       -2.9992657831       -3.2174817544
H       -3.1690354987       -2.7101957918       -1.5385073167
103
C36H60N2Si4Zr --> EBTHIZr_TMS_Int23_opt_freq  @ B3LYP/GD3BJ/def2svpp
C       -0.296588306       0.4732740675       0.0062551332
C       -2.4572975185       0.4270795474       1.3635107179
C       -1.342267888       0.7393248534       0.7521358702
C       1.9876033615       0.5820920435       -2.0884046812
C       -3.3808820275       2.9130943497       2.785831172
C       1.7069879359       2.729692162       0.0896996945
C       -2.0285659757       0.8026969215       4.4912852776
C       -0.3013068747       2.6621085189       -2.2013648742
C       -4.7917681465       0.2596149108       3.4539355736
C       -0.4699438833       -2.1572128064       -1.9626981469
C       -1.4380189859       -3.5498211894       1.5972664449
C       -1.1931418384       -0.994931165       -2.3500001905
C       -1.2943381555       -2.466768866       2.5123625451
C       -2.569752398       -1.3000728482       -2.3380822866
C       -0.0236035376       -1.8773744762       2.2966934687
C       -2.7025784716       -2.6790060897       -1.9812546029
C       0.6036937943       -2.5754174421       1.2260703477
C       -1.4111395974       -3.2141026564       -1.7575276481
C       -0.2582788619       -3.6267562297       0.8061535458
C       2.0214243827       -2.3145686646       0.7945854194
C       -3.9868320193       -3.4422118976       -2.1490885716
C       2.5856093262       -1.0304605036       1.4210699303
C       -5.1683849267       -2.5425341457       -2.5568718813
C       2.1851546821       -0.884235761       2.8925070275
C       -4.747129936       -1.4307464755       -3.5276294367
C       0.6597220866       -0.7659170839       3.0362556957
C       -3.7164172721       -0.4910049369       -2.8805132113
Si       0.7382861074       1.5601563675       -1.0485241569
Si       -3.1329127351       1.0374962784       2.962019672
Zr       -1.5737160653       -1.5046577582       0.1676547272
C       0.0236031661       -4.6297508236       -0.2791939529
C       -1.0857357386       -4.6229279373       -1.3458192904
H       -3.7882320368       3.350949391       3.7165685998
H       2.6737714565       1.2788997369       -2.6047887674
H       -2.4107298644       3.3999326414       2.5750025449
H       2.6004085207       -0.0810631299       -1.4527708893
H       -4.0628769174       3.1703677463       1.9581743152
H       1.5081428178       -0.0426892888       -2.8618911014
H       -5.5475505504       0.2993537095       2.6564387059
H       0.332245635       3.3879240862       -2.7456592361
H       -4.6628138733       -0.7945699391       3.7455783567
H       -0.8689714212       2.0833186231       -2.9522383788
H       -5.1953957084       0.7970038176       4.3321454993
H       -1.0374012953       3.2312943277       -1.6038210493
H       -2.5187639843       1.2574878318       5.3735406812
H       2.3317212114       3.4346316722       -0.4906997377
H       -1.8519359028       -0.2630277838       4.7193485642
H       1.0085324408       3.3208345499       0.7101985518
H       -1.0452770037       1.2861215768       4.3619396747
H       2.3678581127       2.1697841592       0.7752124183
H       -1.9945026095       -5.1024588157       -0.9419249774
H       0.9898895363       -4.3876548877       -0.7512068886
H       -0.7773335307       -5.2313445613       -2.2178529021
H       0.1337359871       -5.6447135592       0.1456799508
H       -2.2791309023       -4.2340633588       1.5263200837
H       0.613965514       -2.2363918467       -1.9094773117
H       -2.0169393439       -2.1527243499       3.260634781
H       -0.7718277602       -0.0453237515       -2.6562656614
N       -5.4097121751       -0.1298724861       0.0754334579
C       -4.7937416923       -1.0677412612       0.4812596246
C       -7.2024763432       1.2123105684       -1.7825643525
C       -6.9290093324       2.1709300069       1.1208863204
N       -4.1858263774       -2.0834562935       0.8703863883
H       -7.6315026179       2.1791659194       -2.1048715159
H       -6.7010827462       0.7567991256       -2.6539719184
H       -8.0373884083       0.5519855125       -1.4856437625
H       -7.6951522226       1.4620848865       1.4828598464
H       -6.256325932       2.4080103503       1.9609705145
H       -7.4437079372       3.10364146       0.8230541659
C       -5.0454241448       -5.0000668182       0.9164411725
C       -6.8514454103       -2.7497649767       1.954852432
H       -5.4582622553       -5.7639102797       1.6021177612
H       -5.6736297671       -4.991555079       0.0095479933
H       -4.0313735177       -5.3263522607       0.6282392618
H       -7.4585252008       -3.5020200286       2.4912810477
H       -6.9177599739       -1.7987279025       2.5119525757
H       -7.3073627326       -2.593309084       0.9604584023
C       -4.5311753443       2.5295017231       -0.8454419828
H       -4.7559907048       3.6002599517       -0.6878755755
H       -3.6552616123       2.2540108041       -0.2318375226
H       -4.2585908965       2.3905383984       -1.9056403303
C       -4.3476411496       -3.6134215579       3.5251358786
H       -3.3796120537       -4.1389695307       3.5084361738
H       -4.2202734482       -2.6796887606       4.0955289578
H       -5.0619723102       -4.248556497       4.0825963393
Si       -5.0664570457       -3.3374521829       1.8064620128
Si       -6.0025638885       1.4681495699       -0.3568463416
H       -3.8186328898       -4.1942443527       -2.9446813877
H       -4.2389686612       -4.0122308935       -1.2456441468
H       -5.956663439       -3.1671982244       -3.0126897342
H       -5.6187883991       -2.0770820466       -1.6647227307
H       -4.3098332105       -1.8824893933       -4.4387550029
H       -5.6333429331       -0.8565757942       -3.8508998016
H       -4.2077839417       0.0859159327       -2.0846790303
H       -3.3411097861       0.2445042229       -3.6131392812
H       0.33538223       0.2074018312       2.6261140134
H       0.3682818902       -0.7818021054       4.0983404717
H       2.5496095386       -1.7572240024       3.4687276428
H       2.667023453       0.0092167224       3.3273754333
H       3.6844010721       -1.0190288097       1.3120452795
H       2.1890180413       -0.1639907505       0.8703907822
H       2.6407035484       -3.1804040708       1.1028764145
H       2.1047419671       -2.260884354       -0.3050541045
103
C36H60N2Si4Zr --> EBTHIZr_TMS_TS23_opt_freq  @ B3LYP/GD3BJ/def2svpp
C       -0.0421183741       0.3077997775       0.0005625559
C       -2.1403464886       0.4523654476       1.4972901916
C       -1.0972977272       0.6021030759       0.7375429255
C       2.2517737217       0.5142370478       -2.1084404942
C       -3.0303838922       3.1156935021       2.4763564341
C       1.4664447119       2.9225043302       -0.3597907557
C       -1.6108388127       1.3621154964       4.5188265389
C       -0.4121998139       1.973442476       -2.5731483629
C       -4.4059403245       0.6232369436       3.6309942609
C       0.4799657029       -2.7268000956       -1.293651922
C       -0.210425881       -3.2556044671       2.5675043938
C       -0.4141555788       -1.8372685436       -1.9409862919
C       -0.252155201       -1.9524381116       3.1453182883
C       -1.7244560013       -2.3420361896       -1.8049443085
C       0.878001393       -1.2325801172       2.6954807759
C       -1.6379694703       -3.5836066526       -1.1026049036
C       1.5982593637       -2.0706080217       1.798310879
C       -0.2801035094       -3.8279562011       -0.7820006942
C       0.9411632754       -3.3365404427       1.7387510301
C       2.939576869       -1.6895913843       1.2324209878
C       -2.7962212653       -4.5338228261       -1.0137666533
C       3.252419093       -0.2032265602       1.4612458991
C       -4.1237815324       -3.8667869215       -1.4043248781
C       2.8653177881       0.260694026       2.8684559512
C       -3.9705466815       -3.0132275702       -2.6707459973
C       1.3495272701       0.1365673069       3.0854550657
C       -2.9921465924       -1.8473681287       -2.4502157851
Si       0.8010916781       1.3764873169       -1.2370065799
Si       -2.7533085281       1.3122222383       3.0033604393
Zr       -0.7394385272       -1.7510977426       0.6433921458
C       1.38117178       -4.5371417171       0.9436670876
C       0.2772101933       -5.0012001496       -0.024489455
H       -3.3956407952       3.7270063408       3.3229434945
H       2.7654703368       1.2393433717       -2.766989199
H       -2.0816038209       3.5559556705       2.1181865664
H       2.9977447947       0.131134865       -1.3916663616
H       -3.7632827487       3.1964782143       1.6548764678
H       1.9311672851       -0.332078764       -2.7403350401
H       -5.1122728901       0.4112506643       2.8150757454
H       0.0882359929       2.6308972877       -3.3091357398
H       -4.2775227725       -0.3027938969       4.2140610454
H       -0.8697427104       1.1325525167       -3.1256260474
H       -4.8749649848       1.3666756601       4.302213225
H       -1.235081232       2.5440288553       -2.1065634426
H       -2.1178706652       1.8999430257       5.3426937165
H       1.9305137646       3.6294573512       -1.0730483378
H       -1.3510249827       0.354884398       4.8891369689
H       0.6402744165       3.4473849915       0.1547348892
H       -0.6694683041       1.8920908608       4.2963218063
H       2.2211842444       2.6632336484       0.4041455127
H       -0.5349099972       -5.4896579859       0.541898225
H       2.2881688014       -4.2795034079       0.3726662101
H       0.6770040299       -5.7690363823       -0.7146282809
H       1.6663019926       -5.3654491648       1.6179846241
H       -0.9118321031       -4.0663066374       2.7500969586
H       1.5613965069       -2.6132308915       -1.252214879
H       -0.9998719937       -1.5775203621       3.8358484407
H       -0.1482069088       -0.9340555688       -2.4774678653
N       -4.6255122856       -0.7007314092       0.3263201815
C       -3.6979174257       -1.2035182812       0.9202881401
C       -6.4793721876       -0.0453053116       -1.8130709913
C       -6.4569591117       1.6048090233       0.7666763341
N       -3.0249487073       -2.1499625922       1.4530008216
H       -7.0368566557       0.7581093872       -2.3292405585
H       -5.8878509704       -0.5875498073       -2.5707491216
H       -7.2150332123       -0.7517521038       -1.3875768328
H       -7.1346377395       0.918793191       1.3054994809
H       -5.8596511526       2.153680546       1.5129437976
H       -7.0811379142       2.3395889717       0.2244445007
C       -3.6227471839       -5.0584669466       2.3164702175
C       -5.6957730351       -2.8436084205       2.5688963706
H       -3.9564882591       -5.5937262038       3.2258389862
H       -4.2446052239       -5.411208754       1.4771688586
H       -2.5780974261       -5.3549342392       2.1245358533
H       -6.2324199504       -3.5186510659       3.2612463116
H       -5.9240664792       -1.8046808969       2.8591665291
H       -6.0958622763       -3.005196236       1.5526231488
C       -4.0413875654       1.7745931281       -1.1871174912
H       -4.4821182997       2.6943305247       -1.61449423
H       -3.3116921824       2.0513027811       -0.4088561174
H       -3.4845898229       1.2566899746       -1.9863110249
C       -3.2135666161       -2.9195126203       4.3982583573
H       -2.2542101045       -3.4289675333       4.5871078467
H       -3.0869513684       -1.8531551467       4.6402199927
H       -3.9553105017       -3.3379915386       5.104562094
Si       -3.8495307467       -3.2132509214       2.644437711
Si       -5.3803753499       0.6744116774       -0.4653592977
H       -2.5957152575       -5.3668113756       -1.7174379004
H       -2.8666726617       -4.9947649108       -0.0212320034
H       -4.8917576474       -4.6449138947       -1.5605942139
H       -4.4818821575       -3.2248428253       -0.5821367406
H       -3.6003830844       -3.6521131718       -3.4956949332
H       -4.9532560091       -2.6230738031       -2.9869841408
H       -3.4780279578       -1.0832570833       -1.8261882372
H       -2.7526150197       -1.3558791181       -3.4097122516
H       0.8298457758       0.8973284843       2.4746752356
H       1.09122512       0.3360358164       4.1376103776
H       3.4031062955       -0.3452035844       3.6235920045
H       3.1769001478       1.3093479628       3.0190935242
H       4.3235145982       -0.0180346682       1.267771378
H       2.6814132795       0.3960146779       0.7370418712
H       3.7129748777       -2.309771289       1.7279141685
H       3.0106064002       -1.9244547565       0.1560435212
103
C36H60N2Si4Zr --> EBTHIZr_TMS_Int43_opt_freq  @ B3LYP/GD3BJ/def2svpp
C       -0.0836133262       -0.1151367345       -0.009932803
C       -2.2275423674       -0.4785805704       1.4408545337
C       -1.2010822027       -0.16752162       0.6431135263
C       1.8177413224       0.9400355072       -2.3262000009
C       -3.4054227676       2.2601477552       2.160291735
C       0.9188073673       2.6980798105       0.0146656415
C       -1.0914568037       1.2577435915       3.8076901354
C       -1.1284204314       1.8243283468       -2.1421046992
C       -3.8217937771       -0.110166424       4.1123237482
C       1.3617144987       -3.2530345381       -1.1064934052
C       0.4587051576       -3.571932964       2.777688391
C       0.5781377567       -2.3117269252       -1.8019663897
C       0.3716266081       -2.205879641       3.1711604582
C       -0.7578968902       -2.7823649999       -1.8302008321
C       1.4668068972       -1.5117778265       2.5959953988
C       -0.7907608832       -4.0476921231       -1.1777584142
C       2.212139009       -2.4500985177       1.8216975215
C       0.522511384       -4.3291413335       -0.6831738476
C       1.5907005596       -3.7353612143       1.9365801591
C       3.5445348497       -2.0916162049       1.2203625777
C       -2.0049771601       -4.9297029756       -1.2496237228
C       3.6757483907       -0.5750174263       1.0393025069
C       -3.2525824321       -4.1630539215       -1.7239651003
C       3.340799543       0.1546026665       2.3446009499
C       -2.9583984931       -3.2270511861       -2.8999155032
C       1.8819344927       -0.0738014518       2.7705214399
C       -1.9556407181       -2.1455287525       -2.4784263861
Si       0.3839641911       1.2957360956       -1.1409186075
Si       -2.6380000071       0.6893731533       2.8880727161
Zr       -0.1326279829       -2.3473984698       0.6869767109
C       2.0204017592       -5.0053245038       1.2349557223
C       1.015526161       -5.4832259348       0.1527614654
H       -3.5585963738       3.008930226       2.9601970529
H       2.2252841116       1.9014295218       -2.6904362201
H       -2.7297792409       2.7021437949       1.4049031953
H       2.642816145       0.3935255117       -1.8366082207
H       -4.3777749827       2.0774371498       1.6768762156
H       1.5047029174       0.3649143314       -3.2153667729
H       -4.6978827342       -0.5429691577       3.6046592785
H       -0.9162224869       2.7167191409       -2.759685221
H       -3.3300018959       -0.9162923386       4.6823322192
H       -1.4556685899       1.0116421028       -2.8156357495
H       -4.1768459688       0.6499284302       4.8328498241
H       -1.9772135273       2.0582601182       -1.474946936
H       -1.3918641532       1.9897638371       4.5806817871
H       1.1503654233       3.6187796889       -0.5525762902
H       -0.5659648679       0.431967498       4.3136639916
H       0.1157995887       2.9316068427       0.737390269
H       -0.3758499644       1.7563612825       3.1330556895
H       1.8191447257       2.4184750479       0.5912225381
H       0.1612411066       -5.9808219716       0.6353556874
H       3.0029985684       -4.8324781625       0.7661551163
H       1.4997047533       -6.2531614278       -0.4780871681
H       2.1724076366       -5.8150542662       1.9704876788
H       -0.2276846794       -4.357644588       3.0714483931
H       2.4327189244       -3.1836563298       -0.9471428657
H       -0.3946670751       -1.783352347       3.8182328883
H       0.9394746901       -1.3969063199       -2.2567301483
N       -4.3333171711       -1.7215348893       0.9650531257
C       -3.0692567866       -1.7242332063       1.1694385144
C       -6.6515131708       -1.8388830835       -0.7781607311
C       -6.6506172055       0.0770183249       1.5925799919
N       -2.3062612043       -2.8671603405       1.2857296646
H       -7.441249247       -1.2663190882       -1.2998887048
H       -6.0489765945       -2.3664451822       -1.540689371
H       -7.1423594121       -2.6075545723       -0.1535989728
H       -7.0364320296       -0.6974234986       2.2809691844
H       -6.1216624103       0.8300326073       2.2008786106
H       -7.5210919729       0.5720140639       1.1226842838
C       -2.1437228243       -5.7401521697       2.4019982546
C       -4.727601798       -4.9436302095       1.0994352141
H       -1.6614546831       -5.6630240629       3.3922273943
H       -2.8140921021       -6.6184412309       2.4439637046
H       -1.3631506067       -5.9646830478       1.6603961532
H       -5.300142092       -5.5362921085       1.8394009665
H       -5.3806309308       -4.1506153946       0.7078537117
H       -4.458068323       -5.6251882687       0.2757017531
C       -4.8098919642       0.5899914401       -0.8844985087
H       -5.5952674942       1.2464548998       -1.303899285
H       -4.0624351613       1.2241776577       -0.3805504099
H       -4.3003813991       0.0949654725       -1.7318666249
C       -3.8537283617       -3.6511674007       3.7063282673
H       -3.0263615924       -3.2466407733       4.3170049837
H       -4.628165341       -2.8741172967       3.6151967083
H       -4.2893148013       -4.5093527028       4.2517185006
Si       -3.2312781588       -4.223949481       2.0148855825
Si       -5.5493885019       -0.7180431168       0.2737620072
H       -1.7780802624       -5.7408732727       -1.9703764596
H       -2.2048169416       -5.4339062147       -0.2935061644
H       -4.0403969776       -4.8854224201       -1.9967202023
H       -3.6489432756       -3.5570611498       -0.8944647155
H       -2.5480719512       -3.8010306965       -3.7532270258
H       -3.8950434157       -2.7562782744       -3.2470284002
H       -2.4487113494       -1.448429642       -1.7744456337
H       -1.6372960092       -1.5361040843       -3.3426120132
H       1.22232961       0.5738105559       2.1714900736
H       1.743649045       0.2310389633       3.8210347881
H       4.02308378       -0.2074741559       3.1375475599
H       3.5264083993       1.2381408385       2.2400460208
H       4.6988609516       -0.3240939178       0.7091911016
H       2.9830670156       -0.2423552664       0.2453236851
H       4.3395545843       -2.4416219312       1.9089353956
H       3.7318464415       -2.6125915165       0.2678271629
103
C36H60N2Si4Zr --> EBTHIZr_TMS_TS43_opt_freq  @ B3LYP/GD3BJ/def2svpp
C       -0.8713338883       0.25818973       -0.0391412385
C       1.4512386885       0.274600125       -1.259454283
C       0.2962418259       0.3661752493       -0.5759677377
C       -2.7209061205       0.6893107398       2.5202321745
C       2.8986919796       3.0138684662       -1.6351888273
C       -2.4203347964       2.7909518017       0.3276367171
C       0.3411420127       2.5255452206       -3.0966327097
C       -0.0286378124       2.151882217       2.1965180839
C       2.7962764528       0.9002283814       -3.9755179
C       -2.4556141941       -3.2388886389       0.0270044934
C       -0.6288237134       -2.5731181793       -3.4739741885
C       -2.0384751373       -2.378355135       1.0605603272
C       -0.6865253324       -1.1527829568       -3.5282220147
C       -0.7008036605       -2.7130744819       1.3986506465
C       -1.9771114891       -0.7442782164       -3.0948216699
C       -0.3014478751       -3.8030402837       0.5748265895
C       -2.7083036606       -1.9204739145       -2.7610784386
C       -1.3752701746       -4.1057706686       -0.3212490574
C       -1.8702173551       -3.062392391       -2.9840945566
C       -4.1767328405       -1.8545165467       -2.4393492395
C       0.9881041183       -4.5355990641       0.7952700212
C       -4.5411573317       -0.4799168721       -1.8658799551
C       1.9243913396       -3.7658444984       1.7408399111
C       -4.0906516278       0.6258785324       -2.8272602308
C       1.1884950095       -3.1726049904       2.9459383643
C       -2.565763102       0.6439083103       -3.0344593404
C       0.1664220485       -2.1279413717       2.4797328852
Si       -1.5094693199       1.426328607       1.2725879261
Si       1.900593262       1.6497272162       -2.4915761423
Zr       -0.7018115898       -1.8499014837       -1.084662758
C       -2.2117235686       -4.5051006236       -2.6747389587
C       -1.4155247523       -5.0813593329       -1.4728887017
H       3.1191082332       3.8162014476       -2.364491168
H       -3.0610588667       1.4967097549       3.1955859034
H       2.2866575453       3.4546522362       -0.8261519133
H       -3.6182701472       0.2699669541       2.0309608956
H       3.8501913247       2.6868773495       -1.1935762784
H       -2.2644587566       -0.096072432       3.1467949938
H       3.5547761088       0.1653625633       -3.6646816313
H       -0.3363939358       2.9296113288       2.9196625134
H       2.0774939218       0.3785877033       -4.6338067151
H       0.5118980371       1.3634776226       2.7514926494
H       3.2919574322       1.6833868573       -4.5776526849
H       0.6873506041       2.605428498       1.4866943726
H       0.6350354508       3.4459940732       -3.6345692891
H       -2.802790108       3.5652517212       1.0185209767
H       -0.2458500491       1.905446972       -3.7906346158
H       -1.7508947936       3.2823131042       -0.4008377865
H       -0.3173236526       2.8185744954       -2.2606275822
H       -3.2797358406       2.377965169       -0.2310954529
H       -0.3864877208       -5.3108051548       -1.7916637746
H       -3.2916193206       -4.5752511467       -2.4637483394
H       -1.8646479449       -6.0454730333       -1.1655134704
H       -2.0322206429       -5.1385499154       -3.5611138598
H       0.2308057422       -3.1818890474       -3.7363677626
H       -3.4454933577       -3.2526961195       -0.4132298882
H       0.1142490142       -0.5019401666       -3.8703787805
H       -2.6442782012       -1.6110216801       1.5294957394
N       3.5088310012       -1.2070938259       -1.3218588346
C       2.1754290538       -1.0311740116       -1.1983121321
C       6.1782825338       -1.4230558296       0.0169904497
C       5.7407393781       0.7713132211       -1.9746106498
N       1.4980128416       -2.1633469322       -1.2157906377
H       7.0550259403       -0.8166095232       0.3129808891
H       5.8331589165       -1.9735870053       0.9083438288
H       6.5179881716       -2.1627775399       -0.7277719484
H       6.1629679759       0.1039600041       -2.7478800702
H       5.1078291561       1.5103128076       -2.4874283973
H       6.5831851968       1.3135116917       -1.5051563153
C       2.3196644934       -4.4023751904       -2.849574519
C       4.2155955513       -4.0971853895       -0.5441262108
H       2.0196107035       -4.042557708       -3.8508595624
H       2.9844849576       -5.2720821194       -3.0155033131
H       1.4175061241       -4.7498636687       -2.3218837967
H       5.1925512057       -4.4136457237       -0.953887451
H       4.4113034036       -3.5533806381       0.389371805
H       3.6572179872       -5.0145756674       -0.2944525861
C       4.2007179174       0.756710708       0.784936804
H       4.9561745502       1.4835958091       1.1362269758
H       3.2751278075       1.3060544564       0.5508789851
H       3.9727534848       0.0736902794       1.6246538112
C       4.6120053363       -2.7742574704       -3.2996754597
H       4.1762936709       -2.1304773312       -4.0881295802
H       5.5278646649       -2.2691678037       -2.9421960751
H       4.9094116968       -3.7249803295       -3.781165013
Si       3.3313302171       -3.0703744583       -1.8848410399
Si       4.8489005383       -0.2693847411       -0.668012157
H       0.7439251432       -5.5217722719       1.2386773038
H       1.4956332504       -4.741056878       -0.1565184009
H       2.7371997981       -4.4320776911       2.0730540904
H       2.3922246104       -2.9422786411       1.1776171485
H       0.6693713381       -3.9745101673       3.5057175943
H       1.9097617676       -2.7096465433       3.642128556
H       0.703776947       -1.2365334418       2.1030764289
H       -0.4598579054       -1.7806234933       3.3202209229
H       -2.0898347455       1.2078968425       -2.2173703362
H       -2.3279668447       1.1903965558       -3.9629580765
H       -4.5960566674       0.4646634375       -3.7984601124
H       -4.4209865488       1.614511306       -2.4632269182
H       -5.6304266916       -0.4173052031       -1.6973179958
H       -4.0482259628       -0.3478771058       -0.8829267069
H       -4.7452633644       -2.0106716939       -3.3779360279
H       -4.5021483518       -2.6627166634       -1.7659955623
103
C36H60N2Si4Zr --> EBTHIZr_TMS_Int53_opt_freq  @ B3LYP/GD3BJ/def2svpp
C       -0.6982004978       0.0744876135       -0.1255222064
C       1.667045257       0.2040515231       -1.2699391402
C       0.4491329141       0.2497757122       -0.6780942574
C       -3.2004334049       0.7507189756       1.5760030621
C       3.1153683835       2.921317532       -0.7527649521
C       -0.9500896072       2.7912031088       1.1240823437
C       0.9375212812       2.7515257743       -2.8318718437
C       -0.4472747421       0.3784396685       2.9598718418
C       3.6292753076       1.4008254908       -3.4037592257
C       -2.3674035357       -3.3865164514       0.1127521679
C       -0.5708228004       -2.8843953723       -3.4658160044
C       -1.6724501025       -2.728572277       1.1584665834
C       -0.3627329638       -1.4790371287       -3.575133878
C       -0.3663671372       -3.2850816797       1.2435364425
C       -1.5731513829       -0.8276831777       -3.2284423036
C       -0.2552558126       -4.2830152088       0.2395742581
C       -2.522882753       -1.8312043388       -2.8755486953
C       -1.4867434159       -4.3429335572       -0.4795549727
C       -1.9115215697       -3.1105329933       -3.0409490577
C       -3.9548256637       -1.5045763165       -2.5462081803
C       0.963392721       -5.1470547382       0.0755451464
C       -4.1074912197       -0.0196348381       -2.1903485607
C       2.1456954612       -4.6236061646       0.9059676097
C       -3.42613323       0.867713384       -3.239060466
C       1.7148186428       -4.1695039603       2.3047212017
C       -1.9061706958       0.6388491265       -3.274885371
C       0.7351853463       -2.9886999962       2.2230321922
Si       -1.3300168845       0.9567425704       1.3920223062
Si       2.3576974802       1.770616608       -2.0581415694
Zr       -0.6142612567       -2.0781330784       -1.1096561155
C       -2.5522824928       -4.4468912275       -2.7567382761
C       -1.7918596825       -5.2243472225       -1.6644709483
H       3.4248122794       3.8724232827       -1.225796995
H       -3.5425448533       1.1780267303       2.5368825557
H       2.3630336271       3.1606800074       0.0214251432
H       -3.7309762282       1.2821573047       0.766163451
H       3.9955606015       2.4969962337       -0.2448487285
H       -3.5182712633       -0.3060674051       1.5423706574
H       4.4339283832       0.7450344386       -3.037168129
H       -0.7257071111       1.0223680118       3.8151869739
H       3.1515653733       0.901267544       -4.2650990986
H       -0.6960874999       -0.6620597327       3.2258408284
H       4.0797073559       2.343034135       -3.7675578191
H       0.6478944105       0.4378798183       2.8270879935
H       1.31329858       3.7255530147       -3.1970869513
H       -1.3110554501       3.4116439539       1.9652634253
H       0.4907827286       2.2171809049       -3.6867434576
H       0.1399570327       2.9467741665       1.0245609726
H       0.1357003657       2.9519440405       -2.0991566494
H       -1.4262706526       3.1596469889       0.1972138208
H       -0.8428937198       -5.6068778037       -2.0778740851
H       -3.59388014       -4.2819400479       -2.4351690769
H       -2.3745501713       -6.114304621       -1.3580375586
H       -2.6084282705       -5.0547678114       -3.6782387887
H       0.1681407713       -3.6577260911       -3.6761923666
H       -3.3971850304       -3.1936838244       -0.1830487666
H       0.5579154363       -0.9888331416       -3.8850584971
H       -2.0843638146       -1.9674605369       1.816603197
N       3.6730494758       -1.297572807       -1.3141344431
C       2.2535831921       -1.1661334854       -1.2115229937
C       5.5151013707       -2.2848053842       0.8445447463
C       6.0125235897       0.446977032       -0.4242823106
N       1.4817554175       -2.1950146712       -1.0913846353
H       6.0952662671       -1.9730770331       1.7333323961
H       4.7686432824       -3.0323043755       1.167056959
H       6.2142385715       -2.7829418664       0.1506171093
H       6.8006972215       -0.040437685       -1.0226539994
H       5.6182040634       1.2891712519       -1.0159721653
H       6.4902115461       0.8638705239       0.4822117185
C       3.2094209463       -2.3539900392       -4.0719966098
C       4.2348697872       -4.2817121094       -1.9473859978
H       3.1425740967       -1.3164885393       -4.4396310117
H       3.6537099795       -2.9736920469       -4.8727767575
H       2.1892955487       -2.7207984856       -3.8819824225
H       4.7160083162       -4.9194378265       -2.7133989183
H       4.7682765433       -4.4326257743       -0.9942870708
H       3.1961087187       -4.6228073267       -1.8121754003
C       3.5491721264       -0.0450252489       1.4029522787
H       4.1564330177       0.182673999       2.2987207883
H       3.0362741411       0.8751906472       1.0875267209
H       2.772208835       -0.7730448499       1.6925643545
C       6.0423516555       -2.0286927117       -2.9471531557
H       6.1267565426       -0.9845656833       -3.2964583226
H       6.7398658922       -2.1634856206       -2.1022196439
H       6.3892927333       -2.6871410473       -3.7652793584
Si       4.2571952575       -2.4814871325       -2.5117097351
Si       4.6635656786       -0.7815573404       0.0714276558
H       0.7053578823       -6.1780188801       0.3903260157
H       1.2556616894       -5.2118539673       -0.9870624112
H       2.9239794906       -5.4034166552       0.9746950055
H       2.575772035       -3.7623715272       0.3707032117
H       1.2362584621       -5.0094011357       2.8450248114
H       2.6001877724       -3.8738235912       2.8954481055
H       1.2839854268       -2.0829043418       1.9112044647
H       0.3102667908       -2.7689105874       3.2176884945
H       -1.4360258405       1.1562565277       -2.4232304711
H       -1.4762617282       1.0881549111       -4.1867959343
H       -3.8618033777       0.6441384894       -4.2321469765
H       -3.6335960659       1.9329091177       -3.0357503226
H       -5.1782909346       0.2355207257       -2.1053009012
H       -3.6484124505       0.1657826867       -1.2028918144
H       -4.5856221858       -1.7337820698       -3.4282912998
H       -4.3429771046       -2.1361798373       -1.7287829358
103
C36H60N2Si4Zr --> EBTHIZr_TMS_TS53_opt_freq  @ B3LYP/GD3BJ/def2svpp
C       -0.9994331261       -0.4145031166       -0.005421669
C       1.3599609891       -0.4804365015       -1.1633524098
C       0.159227249       -0.3385489453       -0.554133137
C       -3.4683170931       0.4267648266       1.6506094763
C       2.937856488       2.1783490568       -0.7566696621
C       -1.0890171637       2.3199435892       1.2303645024
C       0.675027103       2.0097887052       -2.7792342643
C       -0.7436442585       -0.1185750666       3.0695989847
C       3.3347585218       0.5772646326       -3.3641166445
C       -2.9604983268       -3.6314215638       0.2330677586
C       -0.8907767915       -3.1827739947       -3.4355279367
C       -2.1459913754       -3.0907645538       1.2585661254
C       -0.7972906037       -1.7633830666       -3.4236017435
C       -0.9229054375       -3.813303824       1.2835482657
C       -2.0662596645       -1.2404044454       -3.0517680114
C       -0.983620517       -4.7991056947       0.2614048133
C       -2.9320022175       -2.3439793696       -2.8088632473
C       -2.2439541901       -4.6887902607       -0.4033773976
C       -2.2075625084       -3.5531583188       -3.0444645238
C       -4.3984955066       -2.1680399248       -2.5310284809
C       0.0987181395       -5.8220247974       0.0500237669
C       -4.6730495885       -0.7593215936       -1.9895774718
C       1.3593329097       -5.4898605305       0.8656512798
C       -4.0529669513       0.3022793854       -2.9087921396
C       1.0285441311       -5.0022021572       2.2804421481
C       -2.5185585525       0.1957342012       -2.9814528499
C       0.2375723122       -3.685954083       2.2307020645
Si       -1.5862991849       0.514077605       1.4995916908
Si       2.1002273107       1.0293568382       -2.0116857337
Zr       -1.0628470362       -2.5541926055       -1.0178555799
C       -2.7630234771       -4.952265987       -2.94204577
C       -2.7474608241       -5.5833699369       -1.5107409492
H       3.2592410262       3.1136252672       -1.2526199827
H       -3.8111271757       0.9541065572       2.5601437796
H       2.2313769676       2.4491536375       0.049391638
H       -3.942532056       0.9149626057       0.7802387942
H       3.8262076082       1.7249318909       -0.2870290203
H       -3.8471696365       -0.6090187854       1.6966962014
H       4.1468737167       -0.0579343176       -2.9756066579
H       -1.0027643028       0.5195011928       3.9351489949
H       2.8391901857       0.0289080634       -4.1834954837
H       -1.0252518076       -1.1556951265       3.3170857857
H       3.7790092284       1.4963920275       -3.7895623211
H       0.3536704344       -0.0942969309       2.9408161276
H       1.0484380117       2.9507300482       -3.2242302184
H       -1.4090341098       2.9630050082       2.0711452707
H       0.1706949409       1.4336510027       -3.5742317163
H       0.0087981525       2.4045260534       1.130749158
H       -0.0849388184       2.2697333526       -2.0209228741
H       -1.5402587315       2.7184160075       0.3034321298
H       -2.1228854272       -6.4908592496       -1.5252692976
H       -3.7972094652       -4.942612753       -3.3264288483
H       -3.7652300108       -5.9215850667       -1.2496033309
H       -2.1918359263       -5.6003190983       -3.6270970607
H       -0.0911162659       -3.8776182588       -3.6895859661
H       -3.9707280261       -3.3075280483       -0.0097773679
H       0.084137636       -1.1758850152       -3.6720345802
H       -2.429682263       -2.2960693273       1.9427504338
N       3.2652880869       -2.0953930408       -1.2301484578
C       1.8556337487       -1.8837515006       -1.1094336776
C       4.9219851587       -3.2682508527       0.9748542873
C       5.7324179592       -0.5835493213       -0.2846771081
N       1.0223705427       -2.8615442532       -0.9750262622
H       5.5084762485       -3.0333481076       1.8827750006
H       4.0812188691       -3.9223380801       1.2687510783
H       5.5747651697       -3.8448836265       0.2965997739
H       6.4786911629       -1.1281958146       -0.8868014695
H       5.4136853539       0.2992076945       -0.86481751
H       6.2380215285       -0.2228741261       0.6306668845
C       2.8480788231       -2.9600357153       -4.0592951643
C       3.4795256033       -5.0947183627       -1.9565777694
H       3.3097149258       -2.1292053154       -4.6187399943
H       2.8668467956       -3.8572648404       -4.7047984565
H       1.7953487907       -2.7013424597       -3.8695005291
H       3.9260518372       -5.7660586971       -2.7148650671
H       3.9269850603       -5.3372218544       -0.9782043909
H       2.3991858471       -5.30232373       -1.8942937273
C       3.2085831823       -0.8137257638       1.4818660503
H       3.8124234771       -0.6720380571       2.3976829886
H       2.8376802558       0.1692847369       1.1557289113
H       2.3302671039       -1.4287114905       1.7426666623
C       5.6171472779       -3.06763766       -2.7754506804
H       5.8501565753       -2.0331414325       -3.0836662977
H       6.2518563327       -3.3188991117       -1.9080936299
H       5.9129729072       -3.739053021       -3.6033268332
Si       3.7682198837       -3.2961031875       -2.4458642149
Si       4.2658522957       -1.6800437559       0.1813040691
H       -0.2963290532       -6.8136852702       0.3498350716
H       0.3610407636       -5.9042510341       -1.0193856202
H       2.0182236       -6.37479217       0.9036296957
H       1.897340555       -4.6868061815       0.3384286047
H       0.4388412815       -5.7683559929       2.8206726749
H       1.960294292       -4.8527472243       2.8547070259
H       0.9087470394       -2.8739489249       1.9000901401
H       -0.1229920066       -3.4081168758       3.2364501424
H       -2.0669364048       0.6840494603       -2.1021927762
H       -2.1460508208       0.7467315645       -3.8626160072
H       -4.4816017004       0.178755811       -3.9219797932
H       -4.3352467309       1.3146166546       -2.5703878372
H       -5.7609797938       -0.5949406996       -1.8978998433
H       -4.2430140082       -0.6676257156       -0.9749140835
H       -4.9582631094       -2.3063449669       -3.478219185
H       -4.7831336615       -2.9397490764       -1.8439185177
103
C36H60N2Si4Zr --> EBTHIZr_TMS_Int63_opt_freq  @ B3LYP/GD3BJ/def2svpp
C       -0.9589475072       0.4083604508       -0.0080483493
C       1.4221102951       0.3109897749       -1.1235263294
C       0.2037363453       0.4670829214       -0.5479183099
C       -3.2712233495       0.8144906346       2.0749367936
C       2.8616974187       2.9279358183       -0.3371443154
C       -1.7262591252       3.1537918943       0.8284520282
C       1.0528089103       2.8949160483       -2.7649872484
C       -0.323367411       1.3028143132       2.8736065791
C       3.7465510067       1.4523308725       -2.9158767116
C       -2.8057107325       -2.3840392586       0.7310534956
C       -1.1767891841       -2.5370837979       -3.3450657865
C       -1.5936274192       -2.3042841855       1.4775285621
C       -0.7802603052       -1.17474239       -3.4603941918
C       -0.7538388185       -3.371295503       1.0734056815
C       -1.8797225951       -0.3668926561       -3.0755003264
C       -1.4273785899       -4.0812625522       0.0374858181
C       -2.9423840338       -1.2286795131       -2.6758093828
C       -2.7145835771       -3.4876535146       -0.1565776063
C       -2.5183855113       -2.5804350682       -2.8675196664
C       -4.2978890706       -0.7062467168       -2.2762464673
C       -0.880937231       -5.3506304992       -0.5585717772
C       -4.2439983132       0.798531557       -1.9738623822
C       0.6134186829       -5.4995153317       -0.2461294501
C       -3.4857302039       1.559568978       -3.0672680402
C       0.9212283231       -5.2197105106       1.2305331649
C       -2.0115125569       1.1296669426       -3.1283700386
C       0.6035281984       -3.7582339818       1.5856348895
Si       -1.5752407337       1.3754320291       1.4595784937
Si       2.2878991887       1.8465749147       -1.7874985379
Zr       -1.0572143839       -1.7480455877       -0.9813066734
C       -3.3278713092       -3.8241504994       -2.6018708671
C       -3.7729824896       -3.9480775913       -1.1262093066
H       3.2943446596       3.8783156361       -0.7023031749
H       -3.6576162391       1.554889384       2.7999443486
H       1.9988700711       3.1753550053       0.3095407708
H       -3.9991850547       0.7465885908       1.2473584676
H       3.6181709189       2.4332202672       0.2941356441
H       -3.2404230777       -0.1627626759       2.585283366
H       4.5182858484       0.8640070274       -2.3987224118
H       -0.6571313993       1.9043798759       3.7395509912
H       3.4218682453       0.8767709582       -3.7999794136
H       -0.1608370797       0.266128535       3.2193089548
H       4.2024341748       2.3946418643       -3.2731984563
H       0.6548289977       1.6914446298       2.5389049762
H       1.5427606353       3.8255681049       -3.1075938693
H       -2.0873913846       3.8384524417       1.6182045596
H       0.6779847371       2.359689219       -3.654280789
H       -0.7448470855       3.5204082867       0.4753025991
H       0.1817361953       3.1795589517       -2.1490141299
H       -2.4296878351       3.2101132999       -0.0222682556
H       -4.0509033416       -4.9972295659       -0.9143022106
H       -4.2178995606       -3.8474433473       -3.2584671341
H       -4.6843612777       -3.3524256186       -0.9578699109
H       -2.7195724786       -4.6992186746       -2.8825451584
H       -0.5633714493       -3.4068207954       -3.5833532057
H       -3.6608171016       -1.7155143058       0.81982672
H       0.1873797573       -0.8129472347       -3.8014226343
H       -1.3606721945       -1.5834731548       2.2586941272
N       3.2918367313       -1.3446817809       -1.1029598457
C       1.8812687187       -1.1018271317       -1.0634475267
C       4.8871199032       -2.660747225       1.0771005158
C       5.6315594826       0.1527110772       0.1629798
N       1.0186561191       -2.0594168815       -0.9588445636
H       5.3492763508       -2.4903044779       2.0675310061
H       4.0880006123       -3.4145700289       1.1953806916
H       5.6634379769       -3.0886015716       0.4186558441
H       6.3574951256       -0.2334758034       -0.5725938297
H       5.3013891813       1.1460643278       -0.1830193165
H       6.1656581586       0.2897933232       1.1221095191
C       2.7818323894       -2.2364079253       -3.8925775817
C       3.8895716575       -4.278545373       -1.9195707283
H       2.6639794325       -1.1761716201       -4.1743470944
H       3.2197465788       -2.774307163       -4.7534529917
H       1.7796370062       -2.6525221493       -3.6992395643
H       4.2287164945       -4.8709848557       -2.7906632433
H       4.5669954563       -4.5000645918       -1.0780501591
H       2.8812785932       -4.6231523541       -1.6434652237
C       2.9946256892       -0.3496549686       1.6978235711
H       3.5142510647       -0.2687297586       2.6706176961
H       2.6094016608       0.6455874587       1.4282520414
H       2.1236278469       -1.0154503705       1.8278310317
C       5.6609283303       -1.9756953362       -2.7844290318
H       5.7570605523       -0.9177636312       -3.0828569343
H       6.3425416064       -2.1547075957       -1.9336512632
H       6.0180176695       -2.6007956394       -3.624130333
Si       3.8758272914       -2.4456531893       -2.3715829575
Si       4.1838772999       -1.0376666021       0.4060853737
H       -1.4425828053       -6.2091091855       -0.1368022525
H       -1.0429542055       -5.3900170318       -1.6494252639
H       0.9585114921       -6.5085367516       -0.5316150961
H       1.1669987401       -4.766657517       -0.8550310734
H       0.3308690703       -5.9049889032       1.8699119356
H       1.9861893967       -5.42566088       1.4385787443
H       1.3594432816       -3.1117449243       1.1039771167
H       0.661769879       -3.5927506576       2.6760113879
H       -1.4630069911       1.5841168094       -2.2881518328
H       -1.5390504609       1.5108137124       -4.0499859352
H       -3.9737410121       1.3691020681       -4.0427403835
H       -3.5456185911       2.6477625453       -2.8896629473
H       -5.2697740935       1.192384847       -1.8666971014
H       -3.7308025142       0.9558958854       -1.0080398645
H       -5.010804826       -0.8871130112       -3.106027982
H       -4.7039932389       -1.2500246741       -1.4073075164
103
C36H60N2Si4Zr --> EBTHIZr_TMS_Int05_freq  @ B3LYP/GD3BJ/def2svpp
N                    -0.79886   0.3067    0.00 
C                    -0.77572   1.48172   0.27778 
C                    -0.253    -1.59481  -2.16594 
C                     0.79045  -2.05599   0.70828 
N                    -0.7619    2.6552    0.5629 
H                    -0.12369  -2.66374  -2.41823 
H                    -1.0696   -1.19481  -2.79318 
H                     0.67642  -1.06472  -2.44276 
H                     1.74011  -1.54621   0.46417 
H                     0.59311  -1.90762   1.78547 
H                     0.93022  -3.13911   0.53367 
C                     0.26604   4.90522   2.12316 
C                    -2.62739   4.8695    1.02355 
H                     0.24773   6.00319   2.25345 
H                    -0.06551   4.44334   3.07079 
H                     1.31331   4.59963   1.94687 
H                    -2.72753   5.96376   1.1458 
H                    -3.26728   4.5585    0.18035 
H                    -3.01428   4.38475   1.9372 
C                    -2.24059  -2.22977   0.13208 
H                    -2.42423  -2.13744   1.21642 
H                    -3.10172  -1.77757  -0.39098 
C                    -0.24962   5.12884  -0.92625 
H                     0.78851   4.82395  -1.15109 
H                    -0.88734   4.80074  -1.76761 
H                    -0.27979   6.23369  -0.88753 
Si                   -0.84003   4.3739    0.69701 
Si                   -0.62808  -1.3817   -0.33174 
C                    -8.76388   0.09852   0.31339 
C                    -6.43732   0.27342   1.3029 
C                    -7.64943  -0.11811   0.97899 
C                    -11.01781  -0.14809  -1.80362 
C                    -3.72201   1.05355   2.4046 
C                    -11.35057  -1.24865   1.03575 
C                    -4.90813  -1.76573   2.90304 
C                    -9.43617  -2.65102  -0.93354 
C                    -6.06774   0.61499   4.40306 
C                    -8.21529   1.81324  -2.50033 
C                    -6.40633   3.99776   0.8439 
C                    -7.44085   0.62057  -2.37359 
C                    -6.89374   3.2656    1.95862 
C                    -6.08683   0.98973  -2.20864 
C                    -8.30507   3.17092   1.8467 
C                    -6.01976   2.42475  -2.23691 
C                    -8.68856   3.84376   0.64619 
C                    -7.3367    2.93031  -2.44687 
C                    -7.51428   4.37482   0.02992 
C                    -10.12876   3.99946   0.2332 
C                    -4.70518   3.15951  -2.20619 
C                    -11.03946   3.03451   1.01017 
C                    -3.58991   2.26124  -1.65233 
C                    -10.71236   3.02732   2.50988 
C                    -3.58105   0.89439  -2.34727 
C                    -9.28698   2.51579   2.77955 
C                    -4.87123   0.10341  -2.07571 
Si                   -10.10246  -0.97025  -0.36386 
Si                   -5.30673   0.07966   2.74582 
Zr                   -7.32645   1.857    -0.14161 
C                    -7.42288   5.17921  -1.24273 
C                    -7.77364   4.37109  -2.5158 
H                    -3.01884   1.0116    3.25666 
H                    -11.94557  -0.70795  -2.02432 
H                    -3.20294   0.64295   1.52033 
H                    -11.30316   0.8908   -1.55867 
H                    -3.93676   2.11701   2.19547 
H                    -10.41478  -0.13028  -2.72788 
H                    -5.41173   0.31253   5.24132 
H                    -10.24993  -3.31466  -1.28151 
H                    -6.22866   1.70391   4.48421 
H                    -8.71272  -2.53936  -1.76205 
H                    -7.04775   0.12355   4.54569 
H                    -8.91206  -3.15842  -0.10308 
H                    -4.11143  -1.94763   3.64886 
H                    -12.18813  -1.89326   0.70875 
H                    -5.80871  -2.32244   3.2217 
H                    -10.86174  -1.73106   1.90161 
H                    -4.58076  -2.18418   1.93635 
H                    -11.77185  -0.2877    1.38324 
H                    -7.32983   4.86815  -3.39865 
H                    -8.08128   6.06517  -1.18276 
H                    -8.86486   4.38571  -2.67446 
H                    -6.39591   5.57085  -1.3238 
H                    -5.36695   4.2672    0.66544 
H                    -9.29131   1.86841  -2.6551 
H                    -6.29464   2.87336   2.77465 
H                    -7.81844  -0.39928  -2.4002 
H                    -4.95217  -0.74705  -2.77615 
H                    -2.70986   0.31262  -2.00809 
H                    -2.61299   2.75775  -1.77672 
H                    -4.77265   4.09397  -1.62539 
H                    -8.998     2.71098   3.82742 
H                    -11.44006   2.39836   3.05192 
H                    -12.09521   3.31442   0.84926 
H                    -10.25331   3.84837  -0.85348 
H                    -2.2141   -3.3065   -0.11802 
H                    -4.83423  -0.33111  -1.06106 
H                    -3.46224   1.04946  -3.43704 
H                    -3.73093   2.11707  -0.56479 
H                    -4.44391   3.46407  -3.23954 
H                    -9.25845   1.41885   2.64367 
H                    -10.81953   4.05505   2.90832 
H                    -10.90583   2.01313   0.61291 
H                    -10.44248   5.04402   0.43248 
103
C36H60N2Si4Zr --> EBTHIZr_TMS_TS15_opt_freq  @ B3LYP/GD3BJ/def2svpp
N       -1.1046403832       -0.0845584035       -0.0729572133
C       -0.2293430325       -0.7262653542       0.4679979926
C       -2.8016280864       0.6935282018       -2.3016887005
C       -2.434836918       2.5803479809       0.0828072134
N       0.3144628507       -1.7679090462       0.9690283311
H       -3.1718955742       1.52801542       -2.9256472884
H       -2.3414615261       -0.0532673714       -2.972643823
H       -3.6736297411       0.2202639045       -1.8145438913
H       -3.2669950064       2.1213123012       0.6459187551
H       -1.7434093174       3.041352496       0.80722112
H       -2.8567193856       3.387535012       -0.5448990492
C       -0.0744832077       -2.5277134458       3.8814678342
C       -0.5312094731       -4.6311501744       1.7422380081
H       -0.8814699636       -2.8630261854       4.5597917581
H       0.8275959723       -3.1120011005       4.1264468577
H       0.1368291473       -1.4713180986       4.1096936409
H       -1.0332286398       -4.9118454568       0.802690298
H       0.5006986843       -5.0173557494       1.7094360293
H       -1.0504356375       -5.1533109228       2.568434799
C       -0.0304010043       2.0254321675       -1.8143520445
H       0.7156751942       2.2762628291       -1.042705735
H       0.4354467506       1.2873952319       -2.4898904811
C       -2.4506048324       -2.2643100794       1.9358175826
H       -2.6048331399       -1.2129659332       2.2322640473
H       -2.8088657458       -2.3726695855       0.8970897251
H       -3.0779780851       -2.9016294755       2.5863853685
Si       -0.6454225792       -2.780447432       2.0973969827
Si       -1.5748592462       1.3181850751       -1.0157934917
C       3.7334450576       0.5937285395       -0.2044693788
C       1.5147366121       0.6703713445       1.0818367533
C       2.6370916982       0.8919909793       0.43787803
C       5.8868790886       0.7205841714       -2.4919804602
C       -0.8376076574       1.1620689989       3.103087686
C       5.7863045723       2.8137051039       -0.2439994885
C       1.0121083275       3.4138305451       2.1185158229
C       3.6123733463       2.765087455       -2.3924579066
C       2.0027678068       1.3751170177       4.1494298944
C       3.8457760599       -1.9733090136       -1.8728597703
C       2.8760300079       -3.0801597639       2.1750094398
C       2.7255753495       -1.210211281       -2.3180263727
C       3.1092447317       -1.8076528787       2.7659000982
C       1.5680754321       -1.9916024544       -2.144286499
C       4.3567919092       -1.332933812       2.294907783
C       1.9630610512       -3.2420525192       -1.5626120296
C       4.8704454812       -2.2899127379       1.3706682079
C       3.3794407407       -3.247409375       -1.4540474747
C       3.9591632782       -3.3880136946       1.3149178446
C       6.2567192069       -2.1895254475       0.7925674335
C       1.0229935171       -4.4106041705       -1.4396043798
C       6.8632292114       -0.7958985803       1.0099693499
C       -0.4255691545       -4.0088210607       -1.7641360392
C       6.6133597336       -0.2720445482       2.4283758137
C       -0.5023774871       -3.0931014014       -2.9906077518
C       5.1105174821       -0.1008671423       2.7026906284
C       0.1849808547       -1.7525298014       -2.6906656626
Si       4.7292313393       1.6638962978       -1.3227962388
Si       0.9397650329       1.5752081201       2.5877055829
Zr       2.648890906       -1.4547057166       0.2762814673
C       4.0941484089       -4.6577160757       0.5203187252
C       4.2414307314       -4.3893509577       -0.9907175586
H       -1.1604608575       1.8775781262       3.8823578638
H       6.5396437337       1.446468361       -3.0119859613
H       -1.546481255       1.2271848979       2.2645933651
H       6.542587205       0.0098784816       -1.9592054257
H       -0.9243095249       0.1515899885       3.5336515439
H       5.3331794785       0.1619422865       -3.2665866256
H       1.6884922672       2.1158907713       4.9090645472
H       4.2091035625       3.4548374928       -3.0189170531
H       1.9040123336       0.3750695176       4.607780888
H       2.9678444043       2.1682399513       -3.0628587796
H       3.0707986771       1.5432112329       3.9305005878
H       2.9456102329       3.372104153       -1.7539384234
H       0.6293250318       4.0606358438       2.9300315812
H       6.363648313       3.5286333401       -0.86015474
H       2.0582083794       3.7057664346       1.9099479951
H       5.1373085624       3.3944134153       0.437100673
H       0.425830387       3.6219165199       1.2060424914
H       6.4997547879       2.2470969501       0.38037869
H       3.9908005038       -5.3057850016       -1.5560723289
H       4.9551777408       -5.2514564464       0.8815449199
H       5.2910169504       -4.1569096733       -1.2310243796
H       3.1962913343       -5.2729658083       0.7008949368
H       2.0359111851       -3.7408241352       2.3609382122
H       4.8857719085       -1.6633328233       -1.913672724
H       2.4678442364       -1.301106816       3.478943434
H       2.7564508627       -0.2114536721       -2.7469212177
H       0.2529201134       -1.1325130724       -3.601661785
H       -1.5558674163       -2.9156449312       -3.2702184978
H       -1.0364135554       -4.9167226258       -1.9111716378
H       1.0737746385       -4.8746818595       -0.4418943442
H       4.9340262043       0.1057917333       3.7718733429
H       7.1273886643       0.6950015371       2.5698510534
H       7.9454169117       -0.826952089       0.7930930225
H       6.2730966282       -2.4401823458       -0.2807925725
H       -0.2622165513       2.9331661764       -2.4011514474
H       6.892316745       -2.9510879121       1.2884515273
H       6.4071777883       -0.0948591277       0.2949198244
H       7.0502991764       -0.9763359612       3.1629920018
H       4.7317723967       0.7683174388       2.1355468078
H       -0.4413323859       -1.197577282       -1.9808804022
H       -0.0163271065       -3.584479476       -3.8553449717
H       -0.8556987283       -3.4648533122       -0.9060289801
H       1.3489838456       -5.1942276744       -2.1530827977
103
C36H60N2Si4Zr --> EBTHIZr_TMS_Int15_opt_freq  @ B3LYP/GD3BJ/def2svpp
N       -1.5763295613       0.1493490512       0.0308653105
C       -2.8193399202       0.1717480666       -0.2706490641
C       0.5850756767       -0.2166479637       1.943591341
C       0.8128762116       1.9452058365       -0.182717137
N       -3.5504893227       -0.9669350729       -0.5528273383
H       1.324193558       0.28201221       2.5985827418
H       -0.0843026441       -0.8236170131       2.5806453585
H       1.129737804       -0.9124866189       1.2798605966
H       1.2584234943       1.2352862543       -0.9040653084
H       0.3532767628       2.7633291784       -0.7622327174
H       1.6378176327       2.3753736666       0.4156475437
C       -1.6097301225       -1.60911554       -2.7570833428
C       -3.6234026267       -3.650649155       -1.9010559989
H       -1.0674918348       -2.443884525       -3.2412433666
H       -2.3218729831       -1.1981746379       -3.4955608727
H       -0.8793084938       -0.8256119338       -2.5035805718
H       -3.1241475528       -4.6308570375       -1.7977813052
H       -4.6030224519       -3.7198848728       -1.4083593092
H       -3.8040680761       -3.492158829       -2.979757994
C       -1.2510493579       2.2075791479       2.1721204192
H       -1.9428960241       2.9122380712       1.6821842568
H       -1.8447901656       1.615919129       2.8936883314
C       -1.1876884366       -2.9901647003       -0.0789497608
H       -0.2549143436       -2.4191894052       -0.2159055472
H       -1.442224497       -2.9250915116       0.990004699
H       -0.9906788363       -4.0508722911       -0.3245261229
Si       -2.5114834621       -2.2585151093       -1.2269631817
Si       -0.4132961078       1.0357468118       0.9378244846
C       -5.9283948032       1.4675062654       0.7839863458
C       -3.6462774373       1.4343315285       -0.4910897976
C       -4.7720479359       1.5823157664       0.21292759
C       -8.044413516       1.8762176788       3.0917968212
C       -1.8218417436       2.011485368       -2.9378438022
C       -7.0267810367       4.1976799551       1.3591672431
C       -2.3142163169       4.2012718365       -0.7871747172
C       -5.1300038023       2.8419198458       3.3977987106
C       -4.5025768766       3.4855292587       -2.7195812666
C       -7.3329955141       -1.2340065163       1.6495733357
C       -6.1937684309       -1.4276188136       -2.5238950456
C       -6.0997446887       -0.9947205324       2.3251421155
C       -6.0278499833       -0.0228826054       -2.6702440512
C       -5.2164744926       -2.0519520092       2.0227416496
C       -7.1533672646       0.6145611169       -2.0859793487
C       -5.8996490008       -2.958288818       1.1605020497
C       -7.9926880505       -0.3985029297       -1.5379420574
C       -7.2128631605       -2.452193705       0.9285362294
C       -7.4057410361       -1.6709315321       -1.8193287369
C       -9.3510296873       -0.0888335142       -0.9651935119
C       -5.4424657697       -4.3819106042       0.974645151
C       -9.4997619616       1.4041657862       -0.6480242514
C       -3.9873098701       -4.5922213275       1.4174755321
C       -9.023873999       2.2694279229       -1.8177468593
C       -3.6423267297       -3.8461857834       2.7142540132
C       -7.5243553258       2.072513656       -2.0848815645
C       -3.8483771549       -2.3273147309       2.575066569
Si       -6.5398788491       2.5577552303       2.1703871807
Si       -3.0701238905       2.7481902148       -1.7368335023
Zr       -5.7654202136       -0.6319996071       -0.1995635942
C       -7.9473270826       -3.0223419032       -1.4283842718
C       -8.2611250052       -3.1261459455       0.0830333116
H       -1.4184993196       2.8034816216       -3.595706724
H       -8.3868458927       2.6305731955       3.8245894572
H       -0.9814026375       1.5375180849       -2.4073091964
H       -8.8886314073       1.6716295166       2.4107906928
H       -2.28971936       1.242587247       -3.5769264549
H       -7.8244028693       0.9499636762       3.6489889961
H       -4.1050036073       4.2942867741       -3.3611327413
H       -5.4172409018       3.5576089107       4.1903315305
H       -4.9960452143       2.7501761431       -3.3749002343
H       -4.8276485464       1.8978574979       3.8871253236
H       -5.2689969014       3.9262250065       -2.0603255911
H       -4.239221505       3.2384613079       2.8783041434
H       -2.0565343411       5.0140740738       -1.4922086873
H       -7.3529419959       4.9388121804       2.1123532408
H       -3.043160574       4.6018697106       -0.0588309288
H       -6.1692949206       4.6231781011       0.8064802069
H       -1.4015761559       3.9297397692       -0.2353095186
H       -7.8536479199       4.0573945681       0.6397712054
H       -8.3415266343       -4.1917415867       0.364526686
H       -8.856730696       -3.2585814243       -2.0131666894
H       -9.2439558093       -2.6798156718       0.298121694
H       -7.1986450015       -3.7852149286       -1.7007607631
H       -5.516218348       -2.1913573327       -2.8940417873
H       -8.2181138651       -0.6041068026       1.6988973449
H       -5.1940028096       0.4689861043       -3.1674990873
H       -5.8732861288       -0.1681392985       2.9930583047
H       -3.7280323921       -1.8284744118       3.5523186292
H       -2.596023716       -4.0575431741       2.9961576573
H       -3.7973271558       -5.6727487319       1.5415745021
H       -5.5886810511       -4.7498925099       -0.0538667195
H       -7.2501654665       2.5268911256       -3.0504735247
H       -9.2240530755       3.3362341764       -1.6146849411
H       -10.5518878365       1.6282403113       -0.3998774775
H       -9.5676614119       -0.6866491024       -0.06710843
H       -0.5090625546       2.7929218605       2.7469563875
H       -10.1180151544       -0.3811064508       -1.7106223323
H       -8.8962627877       1.6462298198       0.2436353899
H       -9.603964672       2.0039924957       -2.7226007173
H       -6.9426080324       2.6045622611       -1.3140496551
H       -6.1048020989       -5.0082114131       1.6065570911
H       -3.0790880822       -1.901348846       1.9077143417
H       -4.2781415747       -4.2257270022       3.5373192119
H       -3.3102951245       -4.2494674614       0.6227131105
103
C36H60N2Si4Zr --> EBTHIZr_TMS_TS25_opt_freq  @ B3LYP/GD3BJ/def2svpp
N       -0.7192960877       0.2001960657       0.1407827127
C       -2.0527344651       0.3894501382       0.1415436618
C       1.7802424629       -0.1131299853       1.7824410494
C       1.6109572494       2.1306574053       -0.1932329131
N       -2.7280898489       -0.7453104851       0.0055637466
H       2.5441186605       0.483777742       2.3164339175
H       1.2911700395       -0.7736526277       2.5179226724
H       2.306241086       -0.7453501552       1.0469418365
H       2.0961029203       1.4673973933       -0.9325873128
H       1.0558690229       2.8971598516       -0.7534954144
H       2.4117701343       2.6382276579       0.3768825489
C       0.5726880043       -1.3948153507       -1.7065965379
C       -1.8830474283       -2.8256513196       -1.700186354
H       0.88979477       -2.3489478       -2.1691954904
H       0.2917065438       -0.7102213765       -2.5305456733
H       1.4496897466       -0.9500175009       -1.2019160636
H       -1.2865264628       -3.740109124       -1.8838751999
H       -2.8807765923       -3.1185673064       -1.3397221893
H       -2.0112362983       -2.3284441638       -2.6806337012
C       -0.2224962507       2.0608726682       2.3979956978
H       -1.1434765407       2.5917291332       2.1107403385
H       -0.4894500889       1.352369334       3.2043361081
C       -0.2305550448       -2.7046691525       0.9299950042
H       0.8539393747       -2.5308452321       1.0103630355
H       -0.6736956554       -2.4656658185       1.9100116946
H       -0.3710875682       -3.7830069778       0.7437299807
Si       -0.9170400038       -1.6536105182       -0.5024931526
Si       0.5578390066       1.0800424205       0.9775076724
C       -5.1808158343       1.5100422934       1.0815724813
C       -2.7624399384       1.7008290067       0.0865770786
C       -3.9866951447       1.7159152445       0.6458345675
C       -7.6435887053       1.6322664251       3.0467815933
C       -1.1542137303       2.4455939985       -2.4312984662
C       -6.3161093964       4.1464559284       1.9067488587
C       -1.1679675005       4.4123230323       0.0337381362
C       -4.797805564       2.4089218195       3.9819941065
C       -3.5879471506       4.1474323583       -1.6707968569
C       -6.769171272       -1.3816415336       1.3876058277
C       -4.8819401656       -1.0314299986       -2.4996094504
C       -5.6805218828       -1.2047494313       2.2912374101
C       -4.7622128643       0.3852455485       -2.4453858729
C       -4.7072571585       -2.1898862778       2.0097568637
C       -6.008627112       0.9144497085       -2.0138888601
C       -5.1793961731       -2.9681741327       0.9159347401
C       -6.8828534058       -0.1794721785       -1.7591105793
C       -6.4661462459       -2.4807715162       0.5391630595
C       -6.1915623746       -1.3902115287       -2.073097995
C       -8.3339720493       0.0195913734       -1.4064586137
C       -4.5632432731       -4.2828545636       0.5211510065
C       -8.5996899826       1.4511332618       -0.9260823383
C       -3.2046312717       -4.5084378346       1.199497108
C       -7.9807056893       2.4731451614       -1.8820539342
C       -3.1678101479       -4.0263547379       2.6555986349
C       -6.4501590485       2.3499019882       -1.9204873175
C       -3.4493047899       -2.5174095309       2.756048702
Si       -5.9925074769       2.3848476434       2.5173637911
Si       -2.1449976399       3.1444271791       -0.9820358988
Zr       -4.9170018376       -0.526267779       -0.059882595
C       -6.7400810022       -2.7884703834       -1.9570602832
C       -7.3168631489       -3.0761815565       -0.5516072868
H       -0.5750274317       3.2383247145       -2.9389922278
H       -8.1067482126       2.2866203163       3.808690155
H       -0.458062121       1.6556341492       -2.1086352518
H       -8.3482274233       1.5616759241       2.2000253376
H       -1.8390785401       2.0027978728       -3.1780710218
H       -7.5440876721       0.6277115594       3.4906112795
H       -3.1902642087       5.0924914415       -2.0853567057
H       -5.1976080009       2.9992954103       4.8272107627
H       -4.1106110958       3.6208000399       -2.4828624944
H       -4.5922171991       1.3867152811       4.348960602
H       -4.3286168227       4.4061303749       -0.8942184777
H       -3.8307892671       2.8499404157       3.6782387659
H       -0.8599116102       5.23818462       -0.6352296445
H       -6.7777733754       4.7704911521       2.6943473137
H       -1.8276371438       4.8406275989       0.8111623525
H       -5.3717103378       4.62812289       1.594383056
H       -0.2680905662       4.0290593252       0.5327455939
H       -6.9944645775       4.1414702731       1.0340911911
H       -7.3959699691       -4.1687208637       -0.4053771661
H       -7.5193203924       -2.9631415011       -2.7231002348
H       -8.3418284904       -2.6840975971       -0.4714482515
H       -5.9269362321       -3.5001615719       -2.1764080914
H       -4.1053905571       -1.7288097095       -2.8055175134
H       -7.6805396073       -0.7870681186       1.3654323068
H       -3.8803999279       0.9606520416       -2.7205034668
H       -5.615235116       -0.4780675356       3.0965614404
H       -3.5441098252       -2.2055556615       3.8108938426
H       -2.1799532248       -4.2509444604       3.0934451884
H       -2.941343007       -5.5792822405       1.1458785566
H       -4.4586563387       -4.38234929       -0.5728559378
H       -6.0542915674       2.9143457492       -2.780216687
H       -8.2585423928       3.4997072107       -1.5849257062
H       -9.6869267702       1.6160769418       -0.82878794
H       -8.6780945966       -0.7000435204       -0.6488739137
H       0.4864705967       2.7976966433       2.818526767
H       -8.9459491531       -0.1811591064       -2.3089589782
H       -8.1582140677       1.5847844467       0.0777105774
H       -8.3955626735       2.3128824513       -2.8958455791
H       -6.0209430333       2.8155459292       -1.0187741053
H       -5.2707252984       -5.0798868475       0.8277084121
H       -2.4355436796       -3.9670131559       0.634724786
H       -3.9182562376       -4.5800333455       3.2527819514
H       -2.6064299517       -1.9515253803       2.3256112542
103
C36H60N2Si4Zr --> EBTHIZr_TMS_Int25_opt_freq  @ B3LYP/GD3BJ/def2svpp
N       -0.8158193825       -0.1369851631       0.0606203473
C       -2.2387024927       0.0234578252       0.0526403122
C       0.7970538158       -1.2017973162       2.3614942138
C       1.3993405301       1.5817546984       1.2682479684
N       -3.0467027603       -0.9743388209       0.2059487489
H       1.2238555113       -0.9359492788       3.3467651795
H       0.0401954717       -1.9917923572       2.5161430458
H       1.6129103127       -1.6273451599       1.7511176454
H       2.1642440473       1.1910089562       0.5758498934
H       1.0203339295       2.5280060118       0.8481793227
H       1.9010310262       1.8148674709       2.226344277
C       1.6287606904       -0.739716926       -1.5203593344
C       -1.2005892968       -1.2464501883       -2.6703521645
H       2.0432104137       -1.3988872691       -2.3059031649
H       1.6710365603       0.2989089628       -1.8904845506
H       2.2972956029       -0.8184773059       -0.6443973055
H       -0.7106835421       -1.8164162545       -3.4811269666
H       -2.1822226746       -1.7059854194       -2.4700160714
H       -1.3710174485       -0.2170717226       -3.0291237237
C       -1.2420271046       1.0292659797       2.7775419261
H       -1.6766748436       1.9792676134       2.4308746837
H       -2.0764079669       0.3236477232       2.9347196223
C       -0.0288410312       -3.0791426371       -0.53576201
H       0.6363149981       -3.201943234       0.3352287293
H       -1.0228543653       -3.4636501902       -0.2605168372
H       0.3683290047       -3.7082983674       -1.3550368169
Si       -0.1363088427       -1.2855222178       -1.1147815101
Si       0.0178546745       0.3261835592       1.5631673418
C       -5.1875982092       1.4312109929       0.9380385451
C       -2.7771924279       1.3989040761       -0.1164669236
C       -4.0168512039       1.5215419997       0.4204771709
C       -7.5727122383       1.8406845695       2.9365280352
C       -0.4774511747       2.5508574369       -1.9338077853
C       -6.1342804579       4.1768227383       1.5630764781
C       -1.5135846511       4.1455664123       0.5143967689
C       -4.6798268304       2.5578630845       3.7631129749
C       -3.2536652443       3.8361623054       -1.9440987941
C       -6.8880548393       -1.4100598712       1.8310781697
C       -5.1466955155       -1.7439365562       -2.1877092657
C       -5.7027334462       -1.2057530242       2.596565163
C       -4.8282028268       -0.3712131167       -2.3892991637
C       -4.7913725112       -2.2454375868       2.2873762559
C       -5.98299774       0.3930813375       -2.0861894716
C       -5.3946820016       -3.0647358076       1.2896146034
C       -7.0031565268       -0.5020498929       -1.6507390505
C       -6.7089771963       -2.5648678916       1.0256482247
C       -6.4954034492       -1.8356436065       -1.7377783219
C       -8.39709742       -0.0366680968       -1.3185386112
C       -4.7595005967       -4.3371258314       0.7967811831
C       -8.4398401923       1.4857107824       -1.1205925387
C       -3.2678082736       -4.3741757091       1.1522876681
C       -7.6995203253       2.2147704322       -2.2475701847
C       -3.0160060811       -3.9745512944       2.6119070782
C       -6.2014642223       1.8717478984       -2.2464920863
C       -3.4275129869       -2.5136144362       2.8552666853
Si       -5.8967523576       2.4582189501       2.3204975617
Si       -1.9854165466       2.9339784749       -0.868186017
Zr       -5.136044589       -0.7893433661       0.1171576632
C       -7.2368967244       -3.1049307816       -1.4033081298
C       -7.7124071366       -3.1540013796       0.0672978179
H       -0.067188455       3.4920194357       -2.3453311281
H       -8.0200446685       2.6047854751       3.5992245009
H       0.312922308       2.0455678498       -1.360127092
H       -8.2738078215       1.672840876       2.1000382884
H       -0.7453655933       1.8984836789       -2.7829069541
H       -7.4986382343       0.9043662666       3.514656944
H       -2.8099962465       4.7684291072       -2.3410639202
H       -5.0702537068       3.196801863       4.5770375674
H       -3.5735811807       3.218993949       -2.8011714025
H       -4.4665641851       1.5590483388       4.184459852
H       -4.155468012       4.1102323084       -1.3689142625
H       -3.7174215725       2.980071067       3.4233342336
H       -1.1277280888       5.0926327563       0.0925855817
H       -6.5544764709       4.8915162381       2.2948760764
H       -2.4059128842       4.3849290792       1.1229569513
H       -5.1669868785       4.5759634913       1.2062461095
H       -0.7462384996       3.7419781028       1.1954461992
H       -6.8177831911       4.132548111       0.6955636344
H       -7.9336594892       -4.2010485108       0.3459745248
H       -8.1066158842       -3.2272113213       -2.0759433807
H       -8.66136537       -2.6045082964       0.1732567263
H       -6.5709652229       -3.9587191747       -1.6084114005
H       -4.4769912487       -2.589138307       -2.3508689861
H       -7.7827915525       -0.7895663197       1.8534020933
H       -3.8748673936       0.0242483692       -2.7332105472
H       -5.5330698162       -0.4197927362       3.3297151607
H       -3.4073234367       -2.2694498804       3.9321513929
H       -1.9467318882       -4.1013064926       2.8577397101
H       -2.8571173405       -5.3780893555       0.9468604005
H       -4.8899850199       -4.4612484841       -0.2919386675
H       -5.7287803447       2.2167711516       -3.1821254764
H       -7.827909527       3.3069407071       -2.1476527233
H       -9.4894495123       1.8231959964       -1.0636393805
H       -8.7930452675       -0.543547334       -0.4230428926
H       -0.7531531397       1.2070815607       3.7533901766
H       -5.281193061       -5.1965717625       1.2652968387
H       -2.7418681065       -3.6534998541       0.505536882
H       -3.5821773672       -4.6478830657       3.2849749779
H       -2.6983172327       -1.8581245587       2.3454495733
H       -9.0761534987       -0.3165222404       -2.1492464111
H       -7.9620875131       1.7394392157       -0.1570895236
H       -8.1500281243       1.9289326059       -3.2177872378
H       -5.7024278955       2.4151338189       -1.4285280035