10
 2butyne
C    -0.0001652    3.4551002   -1.5854254
C    -0.0001064    3.4551135   -0.3711721
C    -0.0002030    3.4550021   -3.0481274
H     1.0249103    3.4249144   -3.4463314
H    -0.4867214    4.3577783   -3.4463977
H    -0.5388086    2.5822230   -3.4462276
C    -0.0000016    3.4550053    1.0915301
H     1.0211717    3.3598589    1.4896182
H    -0.5928970    2.6181681    1.4896633
H    -0.4281788    4.3868360    1.4898701
12
 CH2CMe2
C    -0.0613156   -2.0307980    0.1600739
H    -0.0676216   -1.0959094    0.7264085
H    -0.0996891   -2.9656888    0.7251518
C    -0.0085684   -2.0308471   -1.1774762
C     0.0013168   -3.3027061   -1.9793708
H     0.9092203   -3.3643041   -2.6026738
H    -0.8558799   -3.3337337   -2.6727573
H    -0.0396629   -4.1921175   -1.3356706
C     0.0447585   -0.7590011   -1.9777524
H     0.9536863   -0.7280252   -2.6017141
H     0.0351241    0.1304126   -1.3328661
H    -0.8113684   -0.6972816   -2.6703529
18
 CMe2CMe2
C     0.0419363   -2.0290429    0.1466094
C    -0.0431217   -2.0327848   -1.2005240
C    -0.1998777   -0.7943117   -2.0464203
H     0.6633673   -0.6818258   -2.7249625
H    -0.3043979    0.1347790   -1.4754069
H    -1.0873289   -0.8919264   -2.6949512
C     0.0074355   -3.2757981   -2.0527678
H     0.1780037   -4.2024081   -1.4936771
H     0.8109491   -3.1841370   -2.8035271
H    -0.9313542   -3.3888611   -2.6219553
C     0.1800150   -3.2689471    0.9938052
H     1.1370401   -3.2533168    1.5435034
H     0.1270609   -4.2091174    0.4337650
H    -0.6127126   -3.2899710    1.7610895
C     0.0118363   -0.7843646    0.9975154
H     0.8961492   -0.7585089    1.6569139
H    -0.8670394   -0.7969572    1.6649878
H    -0.0079610    0.1525001    0.4300026
23
 Cp2WH2
W    -0.2783608    1.0679637   -0.7363498
H     1.0972790    1.4119137    0.1942385
H    -0.6260021    2.6139265   -0.1315423
H     2.3766047    2.2424457   -1.7197269
C     1.4252367    1.8886620   -2.1070202
C     0.2778778    2.6880865   -2.3241529
H     1.8111702   -0.2982650   -2.4339893
H     0.2061482    3.7546562   -2.1304153
C    -0.7802535    1.8570449   -2.8004879
H    -1.7655266    2.1936189   -3.1104345
C    -0.2514436    0.5218974   -2.8904764
H    -0.7812494   -0.3439217   -3.2791364
C     1.1155712    0.5361055   -2.4417735
H     0.3130702   -1.7050641    0.3011606
C    -0.4216903   -0.9074364    0.3644974
C    -1.5733031   -0.7197141   -0.4773866
H     0.2460096    0.2425949    2.1685829
H    -1.8598598   -1.3575992   -1.3094829
C    -2.3175052    0.4133840    0.0048695
H    -3.2630250    0.7870849   -0.3778371
C    -1.6313983    0.8956096    1.1597485
H    -1.9244074    1.7546669    1.7567513
C    -0.4839423    0.0963391    1.3773632
24
 Cp2WH3_+
W     0.3295787   -3.3398901    0.7464375
H     1.9104476   -3.7796961   -1.7950678
C     0.9101352   -3.5030243   -1.4724225
C     0.4367166   -2.1709183   -1.2605908
H    -0.1521206   -5.4812043   -1.3929690
H     1.0135231   -1.2598984   -1.3983335
C    -0.9223918   -2.2534542   -0.8596187
H    -1.5703375   -1.4110237   -0.6252934
C    -1.3035229   -3.6337938   -0.8578852
H    -2.2918395   -4.0237847   -0.6221926
C    -0.1796085   -4.4029685   -1.2577401
H     1.9230300   -3.7767228    3.2805941
C     0.9211444   -3.5003737    2.9625842
C    -0.1697079   -4.4005046    2.7543992
H     1.0242989   -1.2573486    2.8852763
H    -0.1416099   -5.4785782    2.8907912
C    -1.2955440   -3.6317401    2.3591931
H    -2.2850460   -4.0219438    2.1288841
C    -0.9143238   -2.2514247    2.3573614
H    -1.5633695   -1.4092312    2.1252402
C     0.4467578   -2.1684949    2.7515004
H     1.5120558   -2.1590029    0.7427585
H     1.9535359   -3.7879440    0.7426871
H     0.7391979   -4.9600342    0.7464063
25
 Cp2ZMe+
Zr   -0.2535492    1.3319876   -0.5687114
H     2.4803326    1.3005079   -2.2141717
C     1.4190632    1.4540814   -2.4158512
C     0.7379921    2.7037077   -2.4038247
H     0.7014269   -0.6142297   -2.8736922
H     1.1810863    3.6746004   -2.1838287
C    -0.6158374    2.4701594   -2.7492835
H    -1.3915858    3.2286838   -2.8375107
C    -0.7815005    1.0717842   -2.9491036
H    -1.6990285    0.5725620   -3.2571981
C     0.4850627    0.4461538   -2.7561107
H     0.8300194   -1.1042843    1.1759538
C    -0.1353703   -0.6845461    0.8898729
C    -0.8901190   -1.0445889   -0.2498778
H    -0.5617976    0.7775818    2.5436473
H    -0.6136794   -1.7908384   -0.9924260
C    -2.0864638   -0.2693322   -0.2465735
H    -2.8931861   -0.3366488   -0.9752876
C    -2.0814805    0.5419651    0.9212114
H    -2.8665370    1.2300599    1.2271961
C    -0.8675815    0.3042968    1.6103647
C    -1.1866499    3.2342739    0.1031581
H    -0.6274046    4.1046017   -0.2827400
H    -1.2000013    3.2751986    1.2079459
H    -2.2352109    3.3662623   -0.2231589
64
 Cp2Zr_2_H+_Cp2WH2
Zr    0.6217250    4.2879730   -2.2994400
H     0.0878606    2.5991070   -1.3520097
Zr    1.0260783    1.0772430   -0.4365219
H     1.5613547    6.9842202   -0.7929666
C     0.6604600    6.3827516   -0.8675179
C     0.2858556    5.3057637   -0.0280998
H    -0.3579162    7.3337190   -2.6029120
H     0.8625704    4.9279292    0.8145807
C    -0.9975550    4.8533973   -0.4556586
H    -1.5923266    4.0565924   -0.0159828
C    -1.3878148    5.6279173   -1.5665667
H    -2.3245409    5.5327853   -2.1118935
C    -0.3531627    6.5649072   -1.8340382
H     2.0339438    2.7341453   -4.7829183
C     1.1491037    3.3459686   -4.6209068
C     1.0686097    4.7581521   -4.7402884
H    -0.4195660    1.8199284   -4.1815470
H     1.8797527    5.4327281   -5.0060958
C    -0.2714360    5.1380725   -4.4848414
H    -0.6670526    6.1488096   -4.5429259
C    -1.0149582    3.9683196   -4.1854601
H    -2.0806929    3.9192200   -3.9702362
C    -0.1365517    2.8622949   -4.2827323
H     2.4715738   -1.3521071   -1.9953183
C     1.4639460   -0.9650838   -1.8776406
C     0.8222195   -0.0031728   -2.6948890
H     0.7610953   -2.1078832   -0.1019637
H     1.2619849    0.4879109   -3.5614630
C    -0.5089310    0.1557685   -2.2078167
H    -1.2849019    0.7979883   -2.6169435
C    -0.6671483   -0.6792002   -1.0834977
H    -1.5761987   -0.7912192   -0.4962155
C     0.5605822   -1.3617291   -0.8670021
H     2.1680027    2.9206978    1.9870150
C     1.4354142    2.1260840    1.8628113
C     1.6774190    0.7322226    1.9791792
H    -0.4525147    3.2615148    1.5039787
H     2.6298556    0.2570313    2.2042990
C     0.4455620    0.0616236    1.7838233
H     0.2883017   -1.0115102    1.8553622
C    -0.5530349    1.0343837    1.5245521
H    -1.6116607    0.8432541    1.3591797
C     0.0601049    2.3089692    1.5864808
H     2.3348857    3.2325469   -0.2672021
W     3.5748680    2.9916749   -1.4311876
H     2.3704326    2.4735589   -2.5401962
H     4.0664666    1.8945519    1.3076963
C     4.2240076    1.6436280    0.2619206
C     5.4130041    1.9212920   -0.4526986
H     6.2872996    2.4469011   -0.0707559
C     5.2757815    1.3949978   -1.7725982
H     6.0185044    1.4617286   -2.5663244
C     4.0086849    0.7853562   -1.8686653
H     3.6404881    0.3022082   -2.7707678
C     3.2827307    0.9542235   -0.6176776
H     5.6658227    5.0312865   -0.3991350
C     4.8918350    4.9278330   -1.1582939
C     3.5265918    5.2408531   -1.0016651
H     6.0338714    4.1195435   -2.9099178
H     3.1014088    5.6343988   -0.0812652
C     2.8005015    4.9093289   -2.2198179
C     3.8308003    4.4424214   -3.1447179
H     3.6858108    4.1577715   -4.1836610
C     5.0827914    4.4394070   -2.4860216
74
 Cp2Zr_CAdCMe_Cp2WH2_+_insTS
Zr    0.0091016    1.7314134   -0.2854914
H     3.2055835    1.6224521   -0.6316622
C     2.3339502    1.4284699   -1.2512255
C     1.6645829    2.3866939   -2.0648819
H     1.9440192   -0.7399461   -0.9020653
H     1.9585310    3.4254317   -2.1917857
C     0.6137342    1.7220253   -2.7385531
H    -0.0650939    2.1752633   -3.4580118
C     0.5916567    0.3732404   -2.3010731
H    -0.0897509   -0.4039886   -2.6387162
C     1.6705553    0.1931743   -1.3915350
H     1.0114914   -0.6554015    1.5476875
C     0.0624056   -0.1627874    1.3419272
C    -0.8803462   -0.5343523    0.3462474
H    -0.0003626    1.4347145    2.9029591
H    -0.7788874   -1.3558516   -0.3612120
C    -1.9760260    0.3511457    0.4332449
H    -2.8732238    0.3202078   -0.1778193
C    -1.7269903    1.2635932    1.4968664
H    -2.3940202    2.0654918    1.8105343
C    -0.4846565    0.9255638    2.0728931
W     1.9678299    3.8065179    1.6153409
H     1.4820485    2.1991796    1.0689364
H     2.8304861    3.8153963    0.1639841
H    -0.8672308    3.6657057    2.5375208
C    -0.2098515    4.2221153    1.8737759
C     0.0211304    3.9481674    0.4660826
H     0.5345517    5.8773987    3.2086800
C     0.8456462    5.0186522   -0.0113832
H     1.2085377    5.1293234   -1.0310540
C     1.1914325    5.8884510    1.0560889
H     1.8199771    6.7730824    0.9840142
C     0.5234789    5.4008153    2.2313382
H     1.9516542    2.2886364    4.2539214
C     2.5967550    2.8293536    3.5660216
C     2.9012437    4.2336482    3.5912322
H     3.4417742    1.1983088    2.2776115
H     2.4982151    4.9558196    4.2961544
C     3.8922579    4.5080066    2.5852755
H     4.3692410    5.4630158    2.3823806
C     4.2250912    3.2625652    1.9729277
H     4.9517968    3.1218583    1.1768192
C     3.4326657    2.2496477    2.5609683
C    -1.9490324    2.6062872   -1.5317104
C    -1.8583308    3.7065947   -0.9300123
C    -2.9491340    2.0603127   -2.5511941
C    -2.2774957    5.0531350   -0.5147190
H    -1.5555198    5.8291573   -0.7996508
H    -2.4547052    5.1187106    0.5673221
H    -3.2299038    5.2477419   -1.0370837
C    -2.6622484    0.6559747   -3.1021868
H    -1.7001256    0.6637886   -3.6382914
H    -2.5830835   -0.0783023   -2.2814846
C    -2.9817239    3.0426917   -3.7446933
H    -1.9904031    3.0706483   -4.2310292
H    -3.1901354    4.0594942   -3.3683029
C    -4.3467327    2.0841839   -1.8903430
H    -4.5475984    3.1060571   -1.5235143
H    -4.3686644    1.4166727   -1.0121708
C    -5.4243854    1.6629182   -2.8945899
H    -6.4025435    1.6815869   -2.3893693
C    -4.0579080    2.6241675   -4.7542325
H    -4.0485365    3.3374826   -5.5930435
C    -3.7591014    0.2346047   -4.0892087
H    -3.5349521   -0.7810922   -4.4503338
C    -5.1233938    0.2474326   -3.3947510
H    -5.1272917   -0.4626029   -2.5492492
H    -5.9065370   -0.0796784   -4.0978406
C    -5.4292681    2.6428123   -4.0717733
H    -5.6641820    3.6607205   -3.7161755
H    -6.2122358    2.3605699   -4.7943828
C    -3.7651737    1.2119818   -5.2689369
H    -2.7899838    1.1877784   -5.7851846
H    -4.5306556    0.9139504   -6.0038289
74
 Cp2Zr_CAdCMe_Cp2WH2_+
Zr    0.1029604    1.5028470   -0.3421029
H     3.2930323    1.4966767   -0.6369586
C     2.4380582    1.3155812   -1.2856912
C     1.7609800    2.2985805   -2.0633798
H     2.0914388   -0.8770041   -1.0625106
H     2.0146890    3.3549769   -2.1148067
C     0.7269883    1.6575559   -2.7768707
H     0.0458174    2.1396622   -3.4737290
C     0.7241923    0.2860184   -2.4065727
H     0.0473437   -0.4784553   -2.7846480
C     1.8075894    0.0752571   -1.5072207
H     1.2925272   -0.8059199    1.4556230
C     0.3049522   -0.3851619    1.2706683
C    -0.6125815   -0.8083752    0.2711432
H     0.1205164    1.1794473    2.8610300
H    -0.4572557   -1.6131812   -0.4454161
C    -1.7828534   -0.0221521    0.3929297
H    -2.6872512   -0.1249747   -0.1988818
C    -1.5958435    0.8843373    1.4671105
H    -2.3229415    1.6246551    1.7985723
C    -0.3187178    0.6467450    2.0205868
W     1.7411032    3.8627407    1.5091899
H     1.3108576    2.2638071    1.0351425
H     2.5627011    3.9208919    0.0416732
H    -1.1636283    3.7147314    2.4145328
C    -0.4543686    4.2777826    1.8120878
C    -0.3124235    4.1724495    0.3723924
H     0.3654936    5.7944709    3.2541089
C     0.5860921    5.2109492   -0.0340135
H     0.8853096    5.3950417   -1.0644112
C     0.9847295    5.9675680    1.0919831
H     1.6438375    6.8321411    1.0727324
C     0.3295674    5.4003326    2.2421233
H     1.8169962    2.3438526    4.1454576
C     2.4462845    2.8744194    3.4355348
C     2.7670610    4.2726547    3.4510786
H     3.2127282    1.2327013    2.1137916
H     2.4051453    4.9973737    4.1751885
C     3.7075884    4.5381814    2.3990718
H     4.1802543    5.4899060    2.1715937
C     3.9979756    3.2908768    1.7666868
H     4.6870470    3.1458800    0.9385323
C     3.2277876    2.2848989    2.3948728
C    -1.6200712    2.5674104   -1.2486605
C    -1.4476867    3.7310492   -0.5834891
C    -2.7729986    2.2718597   -2.2117598
C    -2.3390633    4.9731294   -0.6168411
H    -1.8468381    5.7746707   -1.1925155
H    -2.4856462    5.3563208    0.4050924
H    -3.3212209    4.7856138   -1.0576048
C    -2.6013680    0.9126837   -2.9334011
H    -1.6874203    0.9404936   -3.5482936
H    -2.4719081    0.0992272   -2.2000835
C    -2.8609201    3.3249411   -3.3444361
H    -1.9200143    3.2964597   -3.9254847
H    -2.9499952    4.3438205   -2.9448726
C    -4.1119839    2.2111977   -1.4355276
H    -4.2894329    3.1472166   -0.8853125
H    -4.0537378    1.4134450   -0.6738078
C    -3.7867669    0.5989227   -3.8551247
H    -3.6200303   -0.3851464   -4.3212322
C    -4.0518191    3.0391273   -4.2679733
H    -4.1009349    3.8283618   -5.0345653
C    -5.2851095    1.9385082   -2.3816517
H    -6.2189297    1.9356719   -1.7977637
C    -5.0871932    0.5763413   -3.0497423
H    -5.9376425    0.3478021   -3.7130511
H    -5.0487825   -0.2172275   -2.2825342
C    -3.8740608    1.6760216   -4.9386994
H    -2.9576429    1.6722966   -5.5537024
H    -4.7221680    1.4694119   -5.6123088
C    -5.3450474    3.0403319   -3.4452561
H    -6.2108950    2.8770161   -4.1078594
H    -5.4864520    4.0232540   -2.9617626
49
 Cp2Zr_CH2CH2_Cp2WH2_+_insTS
Zr   -0.0294378    1.8132703   -0.2972018
H     3.0864495    1.7586329   -0.9778355
C     2.1566448    1.6857069   -1.5379229
C     1.4443454    2.7778977   -2.1079757
H     1.7476323   -0.5046472   -1.5485412
H     1.7550928    3.8191737   -2.0745419
C     0.3078701    2.2586883   -2.7666260
H    -0.4237857    2.8378835   -3.3279830
C     0.2828144    0.8545297   -2.5711470
H    -0.4673277    0.1657565   -2.9577942
C     1.4478089    0.5022758   -1.8325403
H     1.3815903   -0.5327688    1.3074420
C     0.3644530   -0.1700788    1.1640018
C    -0.5516953   -0.6118442    0.1712622
H     0.1098708    1.2743753    2.8537078
H    -0.3566319   -1.3576198   -0.5971527
C    -1.7579711    0.0955572    0.3386038
H    -2.6559953   -0.0256238   -0.2635069
C    -1.6104384    0.9520974    1.4737921
H    -2.3787494    1.6100944    1.8790771
C    -0.3170846    0.7618632    1.9948798
W     1.8787136    3.8505733    1.6277957
H     1.4747135    2.2807356    0.9646220
H     2.6844395    4.0170151    0.1531531
H    -0.9657822    3.5046911    2.5503663
C    -0.3131118    4.1529745    1.9704151
C    -0.1046058    4.0965775    0.5306156
H     0.4073781    5.6285356    3.5082857
C     0.6880485    5.2433720    0.1978278
H     1.0173301    5.5121211   -0.8043806
C     1.0203690    5.9637498    1.3687148
H     1.6225875    6.8683347    1.4115908
C     0.3937383    5.2931889    2.4740871
H     2.0172217    2.1172529    4.1307352
C     2.6192274    2.7302230    3.4644811
C     2.8889907    4.1346367    3.5957768
H     3.4473065    1.2349502    2.0114566
H     2.5013334    4.7838647    4.3764206
C     3.8230867    4.5206250    2.5731901
H     4.2657900    5.5029884    2.4312862
C     4.1581300    3.3408448    1.8422489
H     4.8521342    3.2873724    1.0073657
C     3.4208387    2.2595100    2.3791666
C    -2.1618838    2.6631278   -1.0657964
C    -1.6387456    3.9368696   -0.7684368
H    -1.1306073    4.4951436   -1.5605508
H    -2.1581343    4.5691636   -0.0454868
H    -2.1819586    2.3292277   -2.1038522
H    -2.9880033    2.3101103   -0.4470954
49
 Cp2Zr_CH2CH2_Cp2WH2_+
Zr    0.3496503    1.6852555   -0.2089626
H     3.3245219    2.2197198   -1.3423098
C     2.3817773    1.8435634   -1.7358519
C     1.3756290    2.6175151   -2.3531257
H     2.5188756   -0.3601122   -1.3401687
H     1.3979174    3.6962642   -2.4981249
C     0.3244765    1.7453574   -2.7406787
H    -0.5947212    2.0376420   -3.2457516
C     0.6921975    0.4317133   -2.3719118
H     0.1115095   -0.4694842   -2.5574828
C     1.9527819    0.4895479   -1.7206675
H     1.0048536   -0.3605542    2.2199695
C     0.1546510   -0.1110836    1.5847355
C    -0.1519973   -0.7166811    0.3441493
H    -0.9545753    1.4207159    2.7903469
H     0.4295592   -1.4951896   -0.1463451
C    -1.3532543   -0.1361822   -0.1403267
H    -1.8659631   -0.3932463   -1.0657445
C    -1.8037883    0.8053208    0.8203596
H    -2.7155054    1.3944327    0.7533704
C    -0.8769491    0.8209334    1.8856520
W     1.5407642    3.9627248    1.6192758
H     0.3139201    2.8068535    1.6890084
H     1.7493009    3.6668763   -0.0303009
H    -0.7890898    4.8349284    3.3067440
C    -0.1806726    5.1658953    2.4681265
C    -0.4828041    4.9382336    1.0785089
H     1.4769836    6.3339276    3.4393721
C     0.5123571    5.6121434    0.3138048
H     0.5711877    5.6331741   -0.7721160
C     1.4396231    6.2273068    1.1945406
H     2.3065175    6.8142941    0.8994546
C     0.9993144    5.9685319    2.5321987
H     1.6106664    1.6792581    3.6120771
C     2.2707175    2.3339960    3.0489245
C     2.8394621    3.5422012    3.5112617
H     2.6690506    1.1848898    1.1338866
H     2.6314717    4.0116210    4.4711200
C     3.7026711    4.0623962    2.5010775
H     4.2608629    4.9951569    2.5634865
C     3.6864390    3.1884283    1.3911558
H     4.2854973    3.2899460    0.4908483
C     2.7745472    2.1100078    1.7095469
C    -1.2314886    3.2881332   -0.6745718
C    -1.6430000    4.1525815    0.5255038
H    -0.8151563    3.9525004   -1.4533814
H    -2.1259056    2.8357322   -1.1399145
H    -2.0581377    3.5428410    1.3460760
H    -2.4357464    4.8699723    0.2471549
61
 Cp2Zr_CH2CHBtn_Cp2WH2_+_a
Zr    0.4678890    1.5904164   -0.1856727
H     3.3113239    2.4183269   -1.4937778
C     2.3743488    1.9880226   -1.8434932
C     1.2706931    2.7087937   -2.3468339
H     2.7077167   -0.2137512   -1.5817932
H     1.2010650    3.7917631   -2.4325162
C     0.2634202    1.7763469   -2.7088382
H    -0.7105795    2.0185865   -3.1311337
C     0.7568384    0.4795375   -2.4421815
H     0.2352241   -0.4544147   -2.6400008
C     2.0521107    0.6053109   -1.8755264
H     1.5091159   -0.5576859    2.0258117
C     0.5917563   -0.3450072    1.4768090
C     0.2410840   -0.8901813    0.2205635
H    -0.5469971    0.9885747    2.8739881
H     0.8482154   -1.5742939   -0.3692104
C    -1.0439457   -0.3979308   -0.1254850
H    -1.6067264   -0.6412531   -1.0251188
C    -1.4977965    0.4263748    0.9348346
H    -2.4644404    0.9159647    0.9842957
C    -0.4893557    0.4622766    1.9236743
W     1.6150162    3.8507091    1.6503485
H     0.4011872    2.6684416    1.7441850
H     1.7445886    3.6079439   -0.0119131
H    -0.6198102    4.6693845    3.4756147
C    -0.0688407    5.0234166    2.6077016
C    -0.4488809    4.8317667    1.2291851
H     1.6336141    6.1718486    3.5197007
C     0.5115495    5.5195354    0.4339835
H     0.5085556    5.5671431   -0.6529962
C     1.4831491    6.1181682    1.2773933
H     2.3333103    6.7126253    0.9505336
C     1.1107079    5.8289397    2.6288543
H     1.8559542    1.4346076    3.4876301
C     2.4680846    2.1558374    2.9527944
C     2.9896153    3.3540043    3.4825747
H     2.8558487    1.1642675    0.9486338
H     2.7896042    3.7430636    4.4794365
C     3.7817999    3.9930355    2.4827229
H     4.2949832    4.9465135    2.5968279
C     3.7674812    3.2027839    1.3085888
H     4.3357535    3.3906451    0.4023548
C     2.9248303    2.0544314    1.5827112
C    -1.2407912    3.1351623   -0.4589398
C    -1.6560186    4.0963472    0.6783512
H    -0.8858296    3.7694914   -1.2912916
H    -2.1481501    2.6428622   -0.8604768
H    -2.2826500    4.8886768    0.2210979
C    -2.5147535    3.4964296    1.7939634
H    -1.8831092    2.9106598    2.4891662
H    -3.2252711    2.7846565    1.3429488
C    -3.3260129    4.5375722    2.5673285
H    -2.6945007    5.4035484    2.8365346
H    -4.1080025    4.9436682    1.9019700
C    -3.9705318    3.9711918    3.8282390
H    -3.1757284    3.6044032    4.5041709
H    -4.5697144    3.0832280    3.5598701
C    -4.8414749    4.9896774    4.5531602
H    -4.2553826    5.8755626    4.8455525
H    -5.2888710    4.5678351    5.4637312
H    -5.6622696    5.3361374    3.9063624
61
 Cp2Zr_CH2CHBtn_Cp2WH2_+_b
Zr    0.3781195    1.6680230   -0.2063475
H     3.3563339    2.2393821   -1.3151524
C     2.4217276    1.8517714   -1.7167735
C     1.4114117    2.6133821   -2.3424338
H     2.5826527   -0.3501034   -1.3201425
H     1.4209207    3.6924910   -2.4862224
C     0.3743659    1.7285916   -2.7388570
H    -0.5442319    2.0100717   -3.2510019
C     0.7552022    0.4194483   -2.3672716
H     0.1870271   -0.4887125   -2.5574419
C     2.0094426    0.4925920   -1.7054487
H     1.0342192   -0.3707460    2.2285036
C     0.1871891   -0.1321576    1.5849374
C    -0.0991638   -0.7411060    0.3411447
H    -0.9540764    1.3855375    2.7791057
H     0.4976649   -1.5112226   -0.1442170
C    -1.3028112   -0.1758074   -0.1552118
H    -1.8022994   -0.4384071   -1.0862364
C    -1.7750989    0.7593152    0.8011569
H    -2.6928277    1.3380798    0.7251049
C    -0.8594413    0.7862350    1.8757326
W     1.5220095    3.9548270    1.6309198
H     0.3120994    2.7815081    1.6956516
H     1.7454274    3.6648599   -0.0178558
H    -0.8425876    4.7788511    3.2933496
C    -0.2268399    5.1238139    2.4654537
C    -0.5073376    4.8951688    1.0711549
H     1.3990409    6.3156906    3.4613442
C     0.4812719    5.5952833    0.3211583
H     0.5519403    5.6235933   -0.7641286
C     1.3877671    6.2208950    1.2157626
H     2.2487452    6.8229282    0.9339957
C     0.9374295    5.9468688    2.5473237
H     1.6126963    1.6708185    3.6219117
C     2.2669908    2.3355339    3.0637828
C     2.8149361    3.5515895    3.5306017
H     2.6944125    1.1932571    1.1513335
H     2.5939052    4.0171872    4.4893614
C     3.6766361    4.0852748    2.5262228
H     4.2207158    5.0260093    2.5928161
C     3.6802551    3.2118973    1.4157659
H     4.2832256    3.3232201    0.5192740
C     2.7822976    2.1198851    1.7274377
C    -1.2142964    3.2491701   -0.6820801
C    -1.6717084    4.1177440    0.5006431
H    -0.7998765    3.9250348   -1.4541207
H    -2.0975018    2.7863440   -1.1614235
H    -2.0487412    3.4804860    1.3235608
C    -2.8030511    5.0835494    0.1053918
H    -2.4501076    5.7150797   -0.7312273
H    -3.6344815    4.4798388   -0.2980258
C    -3.3188118    5.9644786    1.2390211
H    -2.5163550    6.6415064    1.5858915
H    -3.5814712    5.3304060    2.1078007
C    -4.5328109    6.7981687    0.8375225
H    -4.2695039    7.4163256   -0.0384151
H    -5.3380391    6.1223025    0.5010666
C    -5.0353114    7.6849375    1.9700058
H    -4.2528392    8.3868258    2.2999016
H    -5.3284273    7.0816184    2.8439291
H    -5.9090292    8.2775651    1.6649934
61
 Cp2Zr_CH2CHBtn_Cp2WH2_+_insTS_a
Zr    0.0092857    1.7904552   -0.2747723
H     3.1236154    1.6338973   -0.9618473
C     2.1907662    1.5803044   -1.5192991
C     1.5111210    2.6848468   -2.1069453
H     1.7180309   -0.5968104   -1.4990220
H     1.8528290    3.7166174   -2.0908888
C     0.3591713    2.1906306   -2.7547752
H    -0.3546938    2.7853113   -3.3224202
C     0.2914542    0.7903888   -2.5370720
H    -0.4805237    0.1185071   -2.9102490
C     1.4477691    0.4143288   -1.7973837
H     1.4011475   -0.5263049    1.3877345
C     0.3876661   -0.1544457    1.2417760
C    -0.5425274   -0.6127593    0.2693569
H     0.1676686    1.3444913    2.8871480
H    -0.3645439   -1.3840229   -0.4777217
C    -1.7377323    0.1149016    0.4259784
H    -2.6405217   -0.0095626   -0.1678818
C    -1.5688544    1.0057064    1.5305056
H    -2.3223499    1.6933438    1.9156230
C    -0.2737469    0.8119753    2.0481556
W     1.9746533    3.8388649    1.5697584
H     1.5291556    2.2683680    0.9570137
H     2.7476732    3.9752295    0.0760926
H    -0.8439277    3.5708406    2.5899304
C    -0.1999455    4.1909399    1.9699192
C    -0.0557592    4.0981138    0.5243458
H     0.6096336    5.6848900    3.4482305
C     0.7572270    5.2147424    0.1396680
H     1.0553940    5.4515099   -0.8806040
C     1.1590157    5.9520308    1.2800424
H     1.7793466    6.8451570    1.2770951
C     0.5528484    5.3250640    2.4237918
H     2.1500016    2.1259443    4.0814695
C     2.7446898    2.7237825    3.3954829
C     3.0404972    4.1242607    3.5082340
H     3.5126761    1.2034192    1.9350385
H     2.6826742    4.7860597    4.2923074
C     3.9543064    4.4860598    2.4594918
H     4.4064922    5.4605790    2.2960598
C     4.2525593    3.2955792    1.7307139
H     4.9237285    3.2248255    0.8787782
C     3.5119003    2.2310337    2.2946522
C    -2.0779184    2.6304218   -1.0584783
C    -1.6723770    3.9554340   -0.7454874
H    -1.1309978    4.4990561   -1.5307571
H    -2.0905227    2.3381355   -2.1096207
H    -2.9351728    2.2673405   -0.4845422
C    -2.6206838    4.8106776    0.0759935
H    -2.8625085    4.2920476    1.0208079
H    -3.5543850    4.7842107   -0.5169081
C    -2.2590467    6.2719514    0.3128148
H    -1.4882106    6.3647797    1.0925193
H    -1.8227689    6.6944065   -0.6120213
C    -3.4777093    7.0978375    0.7205366
H    -3.9320198    6.6474821    1.6206316
H    -4.2435545    7.0333381   -0.0716439
C    -3.1260176    8.5557319    0.9883392
H    -2.3864735    8.6420869    1.8003488
H    -4.0106771    9.1392291    1.2781415
H    -2.6918278    9.0277380    0.0928142
61
 Cp2Zr_CH2CHBtn_Cp2WH2_+_insTS_b
Zr    0.1017689    1.7156391   -0.2910822
H     3.2413360    1.5750092   -0.8367639
C     2.3339561    1.4673546   -1.4270973
C     1.6570171    2.5186498   -2.1068374
H     1.8990028   -0.7125677   -1.2840390
H     1.9794026    3.5570676   -2.1383051
C     0.5411138    1.9599128   -2.7700058
H    -0.1608996    2.4981587   -3.4029608
C     0.4924935    0.5760889   -2.4672502
H    -0.2512268   -0.1331198   -2.8282322
C     1.6233919    0.2714785   -1.6582554
H     1.4178120   -0.5374858    1.5209438
C     0.4116169   -0.1751781    1.3138192
C    -0.4693097   -0.6730285    0.3161850
H     0.1021452    1.3778711    2.8962928
H    -0.2522016   -1.4690301   -0.3936467
C    -1.6725272    0.0546696    0.3873475
H    -2.5441734   -0.0924129   -0.2471015
C    -1.5616437    0.9798885    1.4707697
H    -2.3373249    1.6702138    1.8016106
C    -0.2925518    0.8139971    2.0547462
W     1.9725148    3.8199288    1.5958722
H     1.5661210    2.2367448    0.9846733
H     2.8634446    3.8754592    0.1625898
H    -0.9468112    3.6434910    2.3449927
C    -0.2229873    4.2298638    1.7824533
C     0.0557990    4.0986978    0.3574142
H     0.4700428    5.7413443    3.2972911
C     0.9355944    5.1836961    0.0313174
H     1.3484402    5.3952757   -0.9527855
C     1.2321930    5.9435232    1.1880966
H     1.8749497    6.8199825    1.2254557
C     0.5033713    5.3596179    2.2797553
H     1.9020480    2.2328339    4.1994386
C     2.5641082    2.7801699    3.5334089
C     2.8850791    4.1782508    3.5988931
H     3.4044217    1.1701101    2.2171998
H     2.4840286    4.8870253    4.3183460
C     3.8880809    4.4657091    2.6101300
H     4.3783204    5.4198641    2.4367251
C     4.2111641    3.2323801    1.9675147
H     4.9452462    3.1020996    1.1767330
C     3.4015790    2.2146244    2.5240017
C    -1.9376836    2.5727292   -1.1563569
C    -1.5046561    3.9082257   -0.8945843
H    -2.0445147    4.4204487   -0.0906298
H    -2.0322979    2.2792521   -2.2045895
H    -2.7523490    2.2148346   -0.5250521
C    -1.1365677    4.8344367   -2.0455740
H    -0.0815771    4.7149759   -2.3388088
H    -1.7209886    4.5109455   -2.9235711
C    -1.4399878    6.3015098   -1.7468374
H    -1.0252518    6.5778497   -0.7601426
H    -2.5327291    6.4314287   -1.6610748
C    -0.8902894    7.2445885   -2.8118367
H     0.2075551    7.1214466   -2.8659965
H    -1.2773923    6.9418039   -3.8002437
C    -1.2385984    8.7022707   -2.5380435
H    -0.8255875    9.3690031   -3.3073465
H    -0.8424818    9.0270797   -1.5628198
H    -2.3295487    8.8493021   -2.5171462
55
 Cp2Zr_CH2CMe2_Cp2WH2_+_insTS
Zr    0.0413414    1.8012767   -0.3130514
H     3.1824413    1.8149029   -0.8852157
C     2.2769630    1.6742550   -1.4710095
C     1.5446854    2.7039444   -2.1278104
H     1.9459920   -0.5253334   -1.3551112
H     1.8154007    3.7578372   -2.1441118
C     0.4569044    2.0995637   -2.7980749
H    -0.2689214    2.6062923   -3.4295350
C     0.4740055    0.7123569   -2.5139313
H    -0.2353408   -0.0256012   -2.8857912
C     1.6228589    0.4500710   -1.7141277
H     1.4136612   -0.5014767    1.3909492
C     0.3987678   -0.1499687    1.2089707
C    -0.4828142   -0.6193260    0.1981331
H     0.0838696    1.3279430    2.8573922
H    -0.2580867   -1.3799353   -0.5472930
C    -1.6977885    0.0829537    0.3123342
H    -2.5722968   -0.0507574   -0.3208242
C    -1.5908889    0.9652802    1.4303420
H    -2.3749555    1.6282672    1.7957135
C    -0.3128650    0.7955177    1.9961763
W     1.9147758    3.8635495    1.6051231
H     1.4895225    2.2900193    1.0002442
H     2.7025283    4.0236474    0.1212167
H    -0.9286957    3.5197449    2.5209710
C    -0.2656603    4.1654971    1.9498692
C    -0.0809496    4.1374517    0.5009235
H     0.4559759    5.6157214    3.5114054
C     0.7323964    5.2812291    0.1942782
H     1.0845677    5.5567083   -0.7967061
C     1.0650994    5.9833572    1.3753625
H     1.6779843    6.8803230    1.4311451
C     0.4388079    5.2981094    2.4716538
H     2.0785860    2.1226245    4.0948749
C     2.6766610    2.7375708    3.4271975
C     2.9521020    4.1395123    3.5632155
H     3.4851495    1.2470365    1.9568847
H     2.5741795    4.7867587    4.3500885
C     3.8744385    4.5269589    2.5315672
H     4.3133692    5.5104641    2.3863226
C     4.1998079    3.3511939    1.7911701
H     4.8838459    3.3015102    0.9479129
C     3.4651830    2.2698051    2.3294597
C    -1.9947296    2.6707762   -1.1313726
C    -1.6973001    4.0174874   -0.7100276
H    -2.0510170    2.5147178   -2.2117538
H    -2.8347853    2.2192162   -0.5966671
C    -1.3223601    4.9979167   -1.8042936
H    -0.4549834    4.6741529   -2.3944229
H    -1.1324090    6.0042863   -1.4084195
H    -2.1865883    5.0602490   -2.4848202
C    -2.6500389    4.6204662    0.3039680
H    -2.2628021    5.5517513    0.7406697
H    -2.8977985    3.9146067    1.1085664
H    -3.5807958    4.8485171   -0.2417306
55
 Cp2Zr_CH2CMe2_Cp2WH2_+
Zr    0.3438780    1.6283962   -0.1477800
H     3.2882514    2.2740510   -1.3306238
C     2.3515183    1.8730007   -1.7146301
C     1.3100443    2.6227175   -2.3020654
H     2.5654830   -0.3292904   -1.3530572
H     1.2964246    3.7031718   -2.4335873
C     0.2799579    1.7234368   -2.6831664
H    -0.6583169    1.9924223   -3.1659015
C     0.6967953    0.4174147   -2.3422592
H     0.1422203   -0.4988094   -2.5331483
C     1.9659844    0.5065614   -1.7122031
H     1.1789982   -0.4981007    2.1699276
C     0.2983175   -0.2578653    1.5740609
C    -0.0276661   -0.8256369    0.3213465
H    -0.8260751    1.1735310    2.8800048
H     0.5675786   -1.5583561   -0.2201474
C    -1.2691177   -0.2798737   -0.0960043
H    -1.8035336   -0.5218773   -1.0132374
C    -1.7239356    0.6014685    0.9169331
H    -2.6633607    1.1449427    0.9059994
C    -0.7573911    0.6169343    1.9478452
W     1.5192293    3.9068793    1.6589775
H     0.2419371    2.7906455    1.7367325
H     1.7402531    3.5548100    0.0283893
H    -0.7601587    4.9953170    3.2906914
C    -0.1415095    5.2466301    2.4332954
C    -0.4539761    4.9653174    1.0555331
H     1.5802985    6.3597481    3.3543690
C     0.5845649    5.5364548    0.2658634
H     0.6421645    5.5009835   -0.8201351
C     1.5447793    6.1427354    1.1170796
H     2.4462793    6.6598568    0.7962970
C     1.0849311    5.9797147    2.4627376
H     1.5195973    1.5609456    3.6113544
C     2.2008078    2.2304761    3.0928861
C     2.7344211    3.4289793    3.6081417
H     2.6724567    1.1393275    1.1608279
H     2.4821136    3.8702145    4.5708714
C     3.6201604    3.9903049    2.6401685
H     4.1667887    4.9253554    2.7512444
C     3.6528118    3.1483377    1.5012327
H     4.2918383    3.2685118    0.6312018
C     2.7448754    2.0491058    1.7651347
C    -1.2807784    3.2299246   -0.5611797
C    -1.6940377    4.2829708    0.4987644
H    -0.8800383    3.8066408   -1.4160392
H    -2.2001105    2.7581010   -0.9625194
C    -2.5276885    5.3839699   -0.1880471
H    -1.9720706    5.8384173   -1.0231651
H    -2.7993100    6.1819479    0.5216140
H    -3.4559067    4.9520040   -0.5920180
C    -2.5378385    3.7193848    1.6428272
H    -1.9759311    3.0127127    2.2708482
H    -3.4248919    3.2078532    1.2390192
H    -2.9031167    4.5321825    2.2896952
61
 Cp2Zr_CHBtnCH2_Cp2WH2_+_a
Zr    0.3010418    1.6931820   -0.2147564
H     3.4170658    1.7652331   -1.1023017
C     2.4566486    1.6094860   -1.5919950
C     1.6603522    2.6097345   -2.2055703
H     2.1651056   -0.5963738   -1.3956795
H     1.9008678    3.6695130   -2.2665256
C     0.5116445    1.9867549   -2.7416315
H    -0.2848382    2.4821097   -3.2894937
C     0.5858474    0.6034359   -2.4501490
H    -0.1422826   -0.1487571   -2.7500178
C     1.7960108    0.3685826   -1.7398878
H     1.2847020   -0.7766814    1.5844381
C     0.3359064   -0.3515160    1.2566878
C    -0.3796705   -0.7231318    0.0908044
H    -0.2277792    1.0268482    2.9362805
H    -0.0600099   -1.4584795   -0.6443658
C    -1.5758488    0.0275340    0.0479712
H    -2.3416945   -0.0237068   -0.7249796
C    -1.6276661    0.8319103    1.2175979
H    -2.4439893    1.4936071    1.4973815
C    -0.4596823    0.5877827    1.9695015
W     1.6298076    3.9462601    1.6294525
H     0.4004095    2.7870552    1.7532236
H     1.8606564    3.5412242    0.0132465
H    -0.6817493    4.9752856    3.2522479
C    -0.0710615    5.2275895    2.3888545
C    -0.3873125    4.9041798    1.0219976
H     1.6094624    6.4449792    3.2551068
C     0.6116017    5.5011314    0.2013048
H     0.6580530    5.4384224   -0.8838244
C     1.5556842    6.1655130    1.0256559
H     2.4285979    6.7144226    0.6799372
C     1.1215299    6.0156514    2.3823081
H     1.7507861    1.8297151    3.8126759
C     2.3902298    2.4490392    3.1903054
C     2.9345625    3.7043280    3.5470197
H     2.7759223    1.1648052    1.3686893
H     2.7188894    4.2495108    4.4640772
C     3.7916240    4.1488904    2.4959892
H     4.3335540    5.0929507    2.4755660
C     3.7924338    3.1778808    1.4694018
H     4.3842884    3.2135280    0.5589320
C     2.9033641    2.1185979    1.8814530
C    -1.3801955    3.2411897   -0.6812475
C    -1.5966707    4.1484736    0.5489739
H    -0.9272313    3.8837944   -1.4645773
H    -2.0003992    3.5813472    1.4046815
H    -2.3740429    4.8989971    0.3041231
C    -2.7679677    2.8242136   -1.1948440
H    -3.4074793    3.7281222   -1.2475763
H    -3.2658512    2.1824467   -0.4425915
C    -2.8447851    2.1350964   -2.5532398
H    -2.1811276    1.2502294   -2.5809171
H    -2.4716197    2.8202349   -3.3376268
C    -4.2631707    1.6961540   -2.9072287
H    -4.9348790    2.5701486   -2.8552595
H    -4.6229288    0.9933929   -2.1334416
C    -4.3522950    1.0478343   -4.2828985
H    -3.7036140    0.1590022   -4.3452066
H    -4.0305441    1.7471569   -5.0704757
H    -5.3772636    0.7291378   -4.5175776
61
 Cp2Zr_CHBtnCH2_Cp2WH2_+_b
Zr    0.5781942    1.6395421   -0.2993229
H     3.7624939    1.7664389   -0.8545628
C     2.8657623    1.5441156   -1.4307083
C     2.1029934    2.4779520   -2.1681771
H     2.6231203   -0.6596712   -1.1355666
H     2.3107881    3.5432023   -2.2526741
C     1.0349158    1.7810226   -2.7887276
H     0.2855498    2.2151094   -3.4460867
C     1.1336631    0.4196147   -2.4238439
H     0.4724988   -0.3785154   -2.7560210
C     2.2592538    0.2720969   -1.5665683
H     0.9900956   -0.5910935    2.0191549
C     0.1839335   -0.2498143    1.3693282
C    -0.1153549   -0.7627818    0.0865093
H    -0.8830720    1.2719072    2.6277583
H     0.4298858   -1.5514739   -0.4276672
C    -1.2482566   -0.0707055   -0.4111837
H    -1.7314838   -0.2325593   -1.3739294
C    -1.6812441    0.8330056    0.5942348
H    -2.5511838    1.4823749    0.5320197
C    -0.8031169    0.7242635    1.6909710
W     1.8389873    3.6949094    1.7896836
H     0.5375216    2.6216134    1.6926605
H     2.2600813    3.3733718    0.1916102
H    -0.5659806    4.8094284    3.2104540
C     0.1468317    5.0572408    2.4272942
C    -0.0446373    4.8146765    1.0219386
H     1.8008249    6.1149102    3.5248897
C     1.0768045    5.3686090    0.3403742
H     1.2394047    5.3421742   -0.7339003
C     1.9703573    5.9312035    1.2905429
H     2.9082686    6.4323414    1.0631173
C     1.3831397    5.7584556    2.5852115
H     1.5022178    1.3765020    3.7322714
C     2.2721973    2.0082059    3.2960867
C     2.7964564    3.1914159    3.8618137
H     2.8925696    0.8848438    1.4346300
H     2.4523096    3.6596464    4.7823334
C     3.8240432    3.6908470    3.0062886
H     4.3979644    4.6013983    3.1704584
C     3.9544334    2.8243231    1.8947773
H     4.6910433    2.9086687    1.1005610
C     2.9730534    1.7771716    2.0563286
C    -0.9336233    3.3283788   -0.8843014
C    -1.2350522    4.1273609    0.4055976
H    -1.8663138    2.7777795   -1.1067520
H    -1.6835540    3.4895134    1.1853423
H    -1.9881963    4.9082536    0.1831309
C    -0.7532083    4.2888830   -2.0852587
H     0.2752411    4.3091908   -2.4888009
H    -0.9452772    5.3299816   -1.7611642
C    -1.7154969    3.9780705   -3.2326935
H    -2.7493524    4.1739598   -2.8949188
H    -1.6879613    2.8935928   -3.4592312
C    -1.4251110    4.7702210   -4.5028322
H    -1.4161196    5.8473905   -4.2611796
H    -0.4023333    4.5302485   -4.8487025
C    -2.4290537    4.4924410   -5.6148436
H    -2.1975736    5.0639672   -6.5245144
H    -3.4496710    4.7608769   -5.3003838
H    -2.4366717    3.4239027   -5.8828562
61
 Cp2Zr_CHBtnCH2_Cp2WH2_+_insTS_a
Zr    0.1336426    1.6280660   -0.1043381
H     3.2123645    1.6596903   -0.9447207
C     2.2584929    1.5600317   -1.4586865
C     1.4883185    2.6310998   -1.9919732
H     1.9111021   -0.6411910   -1.4521838
H     1.7690373    3.6813961   -1.9696716
C     0.3363615    2.0788194   -2.5938513
H    -0.4396280    2.6348191   -3.1177615
C     0.3597742    0.6750766   -2.3978059
H    -0.3902586   -0.0339439   -2.7466490
C     1.5698764    0.3569427   -1.7196795
H     1.7844201   -0.7194685    1.2598087
C     0.7517784   -0.3724455    1.2575783
C    -0.2783208   -0.8062051    0.3781806
H     0.6927886    1.0323131    2.9982297
H    -0.1736425   -1.5317170   -0.4264947
C    -1.4633577   -0.1244345    0.7164355
H    -2.4305454   -0.2541842    0.2377730
C    -1.1806209    0.7129684    1.8399052
H    -1.8982422    1.3401683    2.3660378
C     0.1711585    0.5305474    2.1874897
W     2.0500872    3.7649300    1.7156504
H     1.6995001    2.1894637    1.0312026
H     2.7796349    3.9701012    0.2067324
H    -0.7326538    3.2977251    2.7760339
C    -0.1403663    3.9726386    2.1633982
C    -0.0036079    3.9234097    0.7166251
H     0.5958799    5.4768873    3.6649038
C     0.7332432    5.0954998    0.3461503
H     0.9961202    5.3747219   -0.6729277
C     1.0939060    5.8328891    1.4980149
H     1.6581046    6.7624028    1.5100871
C     0.5464709    5.1404287    2.6321610
H     2.3662294    2.0814043    4.2447690
C     2.9156182    2.6964635    3.5364331
C     3.1456587    4.1110951    3.6274555
H     3.7106563    1.1979119    2.0716434
H     2.7773887    4.7623964    4.4155546
C     4.0129112    4.5063056    2.5515229
H     4.4203417    5.4974122    2.3715812
C     4.3445613    3.3214826    1.8245824
H     4.9959882    3.2717454    0.9560772
C     3.6731903    2.2283209    2.4219520
C    -2.1012851    2.4380691   -0.7786757
C    -1.4947079    3.6982904   -0.5524065
H    -0.9585508    4.1776666   -1.3764444
H    -2.0335182    4.4049319    0.0866602
H    -2.0327404    2.0691867   -1.8070579
C    -3.4359428    2.1226052   -0.1139591
H    -3.3386946    1.6448624    0.8749468
H    -3.9714479    3.0693298    0.0793749
C    -4.3130172    1.2403284   -1.0024046
H    -3.7474250    0.3380447   -1.3087913
H    -4.5338273    1.7790209   -1.9410641
C    -5.6151531    0.8184855   -0.3301481
H    -5.3784227    0.2588762    0.5928525
H    -6.1608931    1.7212982   -0.0055573
C    -6.4974742   -0.0262965   -1.2408602
H    -5.9758507   -0.9433843   -1.5578113
H    -6.7719494    0.5296349   -2.1508829
H    -7.4274620   -0.3269349   -0.7389970
61
 Cp2Zr_CHBtnCH2_Cp2WH2_+_insTS_b
Zr    0.4499119    1.8076994   -0.3802495
H     3.5719686    1.3985250   -0.8033746
C     2.7025777    1.5268168   -1.4465334
C     2.2129385    2.7675168   -1.9398856
H     2.0186580   -0.5659199   -1.8063454
H     2.6536331    3.7395455   -1.7415211
C     1.0837456    2.5067043   -2.7383327
H     0.5059736    3.2540338   -3.2782572
C     0.8551784    1.1028977   -2.7416690
H     0.0753327    0.5805686   -3.2927458
C     1.8821848    0.5011135   -1.9687490
H     1.8894315   -0.6130526    1.0659957
C     0.8718602   -0.2308369    0.9926289
C    -0.1047862   -0.6181165    0.0308355
H     0.7300624    1.1542310    2.7432894
H     0.0282003   -1.3417291   -0.7714978
C    -1.2896172    0.0924784    0.2997369
H    -2.2246554   -0.0028794   -0.2451805
C    -1.0624143    0.9156216    1.4421288
H    -1.8009046    1.5620832    1.9148961
C     0.2545605    0.6809331    1.8884459
W     2.2057109    3.9082602    1.6765929
H     1.8900585    2.3421006    0.9492646
H     3.1499659    4.0871946    0.2922811
H    -0.6807036    3.5224297    2.4226308
C    -0.0120955    4.1687856    1.8591252
C     0.2735413    4.0730525    0.4367916
H     0.5816221    5.7103161    3.3862176
C     1.0796489    5.2118185    0.1155595
H     1.4668124    5.4457550   -0.8748833
C     1.3331418    5.9797427    1.2801096
H     1.9127628    6.8985161    1.3249677
C     0.6412387    5.3400265    2.3658306
H     2.1306910    2.2502949    4.2391117
C     2.7896240    2.8396707    3.6062905
C     3.0449708    4.2486806    3.7142476
H     3.7266725    1.3006547    2.2739486
H     2.5937984    4.9190140    4.4407880
C     4.0585803    4.6062258    2.7601938
H     4.5150396    5.5832574    2.6276802
C     4.4503799    3.4026558    2.0950687
H     5.2103869    3.3230419    1.3225020
C     3.6746381    2.3360484    2.6077875
C    -1.7460470    2.5922512   -1.2087334
C    -1.2437018    3.8716116   -0.8706944
H    -0.7999664    4.4766958   -1.6693723
H    -1.7587698    4.4625716   -0.1111477
H    -2.4679668    2.2169809   -0.4734868
C    -2.1740458    2.2582079   -2.6339793
H    -1.3874996    2.4885349   -3.3692664
H    -3.0140163    2.9276450   -2.8964595
C    -2.6585423    0.8237795   -2.8289995
H    -1.8742110    0.1063184   -2.5225163
H    -3.5178797    0.6354503   -2.1582049
C    -3.0671451    0.5346822   -4.2703204
H    -2.1951598    0.7008024   -4.9294394
H    -3.8269585    1.2705618   -4.5848803
C    -3.5998594   -0.8804292   -4.4563349
H    -2.8448597   -1.6297789   -4.1686011
H    -3.8805952   -1.0738400   -5.5007480
H    -4.4911015   -1.0518222   -3.8325373
47
 Cp2Zr_CHCH_Cp2WH2_+_x
Zr   -0.0680763    2.7729436   -1.2023474
H     3.1627153    2.6662313   -1.5182523
C     2.2848477    2.5685633   -2.1575580
C     1.6395548    3.6284823   -2.8369496
H     1.9103014    0.3562824   -2.1899402
H     1.9237246    4.6783075   -2.7945605
C     0.5713421    3.0767675   -3.5920799
H    -0.1126386    3.6270455   -4.2364572
C     0.5774037    1.6706373   -3.3993822
H    -0.1030268    0.9587643   -3.8599903
C     1.6325874    1.3566204   -2.5137263
H     1.0040711    5.6704195   -0.4251677
C     0.0351959    5.1845971   -0.5378417
C    -0.7140402    4.5548097    0.4933796
H    -0.4791048    5.5817795   -2.6806781
H    -0.4038746    4.4453031    1.5312810
C    -1.9296539    4.0975625   -0.0597944
H    -2.7100979    3.5467852    0.4619464
C    -1.9511596    4.4620342   -1.4319179
H    -2.7602814    4.2608782   -2.1315103
C    -0.7511869    5.1496169   -1.7198744
H    -1.5346920   -0.4670392    3.4023855
C    -1.4580425   -0.5339992    2.3187736
C    -0.6393588   -1.4524256    1.5872759
H     0.0089094   -2.2096940    2.0247336
C    -0.8205763   -1.2077907    0.2012358
H    -0.3750952   -1.7643920   -0.6194747
C    -1.7469721   -0.1065249    0.0617189
C    -2.1558696    0.2668587    1.3861737
W     0.1169358    0.6699289    1.0991399
H     0.4697472    0.7103761   -0.5554032
H     1.8828068    3.0938020    0.5519597
C     1.7444196    2.1832961    1.1459524
C     2.3970208    0.9123054    0.9094296
H     0.6814067    2.9643182    2.9972245
H     2.9698130    0.6326702    0.0292061
C     2.1840508    0.1105203    2.0503165
H     2.5136572   -0.9201079    2.1686983
C     1.4369313    0.8608129    3.0073452
H     1.1115903    0.4974190    3.9805899
C     1.1689263    2.1450211    2.4769624
H    -0.7595654    2.1000845    1.0066498
H    -2.8759548    1.0468104    1.6226461
C    -1.8378722    1.5183359   -1.8485198
H    -2.3932317    1.7764012   -2.7663466
C    -2.3083950    0.4331054   -1.2051737
H    -3.1751925   -0.1255241   -1.5850782
55
 Cp2Zr_CMe2CH2_Cp2WH2_+_insTS
Zr    0.0196391    1.7817492   -0.3491520
H     3.1444236    1.5491547   -0.9423689
C     2.2348651    1.5746805   -1.5398544
C     1.6285839    2.7425469   -2.0758024
H     1.6774267   -0.5757438   -1.7003361
H     2.0139565    3.7534346   -1.9764491
C     0.4829668    2.3460138   -2.7963215
H    -0.1582872    3.0069611   -3.3729435
C     0.3450677    0.9387802   -2.6788129
H    -0.4348096    0.3280219   -3.1319840
C     1.4564524    0.4642025   -1.9300440
H     1.5364232   -0.6906735    0.9539242
C     0.5164220   -0.3085352    0.9346770
C    -0.4964033   -0.6628453    0.0011764
H     0.4371382    0.9994436    2.7490496
H    -0.3912939   -1.3511321   -0.8352492
C    -1.6678398    0.0438696    0.3327246
H    -2.6195331   -0.0347465   -0.1874289
C    -1.4006909    0.8061702    1.5125007
H    -2.1197959    1.4111624    2.0580344
C    -0.0686692    0.5630173    1.8917464
W     1.8858638    3.8169063    1.6175156
H     1.5227153    2.2571585    0.8979455
H     2.7810175    3.9708826    0.1953335
H    -1.0030620    3.4926665    2.3921897
C    -0.3230119    4.1384735    1.8413202
C    -0.0508211    4.0789240    0.4123706
H     0.3378727    5.6113271    3.4080617
C     0.7833897    5.2054635    0.1171995
H     1.1620141    5.4647308   -0.8697271
C     1.0639834    5.9297673    1.3003581
H     1.6724079    6.8284649    1.3687986
C     0.3722000    5.2732591    2.3753127
H     1.8422534    2.1632886    4.1845310
C     2.4999506    2.7296563    3.5297990
C     2.8050096    4.1292698    3.6267645
H     3.3396986    1.1601000    2.1687975
H     2.4010577    4.8146503    4.3670226
C     3.7958558    4.4534280    2.6376950
H     4.2794162    5.4149332    2.4883648
C     4.1242046    3.2376785    1.9605353
H     4.8542049    3.1332628    1.1623126
C     3.3325801    2.1969320    2.5022417
C    -2.2379109    2.7140148   -0.9742319
C    -1.5019648    3.9300668   -0.8989902
H    -0.9783373    4.2930498   -1.7881795
H    -1.9328613    4.7386589   -0.3003402
C    -2.6963648    2.1480521   -2.3117884
H    -2.0593084    2.4208119   -3.1605055
H    -3.7064368    2.5365447   -2.5309833
H    -2.7833179    1.0490932   -2.2896780
C    -3.3603149    2.6650331    0.0569468
H    -3.0600974    3.0990782    1.0228352
H    -3.7560072    1.6556810    0.2373805
H    -4.2049212    3.2691599   -0.3192945
55
 Cp2Zr_CMe2CH2_Cp2WH2_+
Zr    0.2080950    1.6160904   -0.1598720
H     3.3955664    1.2908380   -0.8087921
C     2.4427271    1.1645757   -1.3166621
C     1.7771746    2.1259692   -2.1170048
H     1.9575665   -0.9626315   -0.8423225
H     2.1000673    3.1488070   -2.3014591
C     0.6183235    1.5135248   -2.6544794
H    -0.0980899    1.9678866   -3.3333124
C     0.5645530    0.1833392   -2.1797941
H    -0.1976566   -0.5483595   -2.4400695
C     1.6918031   -0.0328780   -1.3426260
H     0.7036005   -0.6753392    2.0262482
C    -0.1596118   -0.2500540    1.5144868
C    -0.7238630   -0.7144051    0.3062218
H    -0.8273012    1.3352181    2.9332145
H    -0.3625887   -1.5554762   -0.2811340
C    -1.8204970    0.1166063   -0.0200165
H    -2.4621412    0.0221718   -0.8952347
C    -1.9881963    1.0481984    1.0418657
H    -2.8046286    1.7589480    1.1285458
C    -0.9680495    0.8231307    1.9857366
W     1.6143156    3.9097359    1.6286512
H     1.0173752    2.3083761    1.8675800
H     1.3266720    3.5755417   -0.0228569
H    -1.0921199    3.4181742    3.0689027
C    -0.4978174    4.2128397    2.6252261
C    -0.5581926    4.6164849    1.2536340
H     0.7048826    4.9252340    4.3614742
C     0.3679287    5.7147897    1.0964675
H     0.4906374    6.3184944    0.2010189
C     0.9585920    5.9574981    2.3715231
H     1.6816992    6.7401156    2.5922646
C     0.4373336    5.0129172    3.3106182
H     3.2319590    2.6236089    3.8333030
C     3.3353816    3.1437443    2.8856747
C     3.5189314    4.5463118    2.6885481
H     3.4035699    1.4669273    1.3998488
H     3.5154858    5.2990159    3.4740032
C     3.7325029    4.7983400    1.2945056
H     3.8966494    5.7666675    0.8273615
C     3.7144435    3.5540613    0.6280423
H     3.8450780    3.4220633   -0.4429388
C     3.4579026    2.5359480    1.5899811
C    -1.1772830    3.3483865   -0.9770477
C    -1.6087860    4.1628414    0.2649536
H    -2.3771952    3.6264821    0.8373887
H    -2.1136215    5.0815145   -0.0982617
C    -0.4774235    4.3526414   -1.9136718
H     0.4776365    4.7319597   -1.5183877
H    -1.1424996    5.2265110   -2.0624383
H    -0.2825801    3.9455333   -2.9161151
C    -2.4632907    2.9141957   -1.6916796
H    -2.2579593    2.2980153   -2.5830170
H    -3.0228933    3.8039015   -2.0407177
H    -3.1471680    2.3459669   -1.0423790
61
 Cp2Zr_CMe2CMe2_Cp2WH2_+_insTS
Zr    0.0234044    1.7611454   -0.3146011
H     3.1854363    1.7463899   -0.8274234
C     2.2939648    1.6310321   -1.4399730
C     1.5920810    2.6817311   -2.0915439
H     1.9452416   -0.5655735   -1.3930991
H     1.8765118    3.7317218   -2.0820390
C     0.5160648    2.1036185   -2.8002090
H    -0.1532391    2.6201560   -3.4773900
C     0.5053297    0.7116403   -2.5442917
H    -0.1990208   -0.0091122   -2.9579637
C     1.6346330    0.4205923   -1.7305962
H     1.6310256   -0.5883946    1.1128317
C     0.5913826   -0.2698942    1.0488638
C    -0.3635632   -0.7103672    0.0944317
H     0.3680410    1.0718058    2.8266820
H    -0.1859786   -1.4119653   -0.7181012
C    -1.5862010   -0.0671691    0.3629835
H    -2.5096616   -0.2193469   -0.1901092
C    -1.4087914    0.7306763    1.5362905
H    -2.1800758    1.2896477    2.0565929
C    -0.0790047    0.5852728    1.9634840
W     1.8908753    3.8181118    1.6170230
H     1.4961497    2.2548775    0.9551691
H     2.7299475    3.9838409    0.1632627
H    -0.9883723    3.4559938    2.4160634
C    -0.3034532    4.1134247    1.8828418
C    -0.0693044    4.1106901    0.4399490
H     0.3628411    5.5405935    3.4901549
C     0.7660452    5.2503197    0.1806221
H     1.1545807    5.5364715   -0.7937297
C     1.0508079    5.9377989    1.3830076
H     1.6623801    6.8326184    1.4754361
C     0.3820243    5.2389669    2.4456428
H     1.9576277    2.1360999    4.1608809
C     2.5861661    2.7175259    3.4910843
C     2.8838714    4.1174369    3.5960033
H     3.3916037    1.1717655    2.0811463
H     2.5004849    4.7913343    4.3574992
C     3.8349715    4.4608082    2.5756770
H     4.2997770    5.4301877    2.4172073
C     4.1507393    3.2577912    1.8718016
H     4.8529790    3.1710621    1.0467796
C     3.3863285    2.2045728    2.4261742
C    -2.1686003    2.7242971   -0.9658123
C    -1.6302164    4.0771120   -0.7663608
C    -2.6128024    2.3252191   -2.3764662
H    -1.9900935    2.7042098   -3.1910046
H    -3.6357913    2.7058982   -2.5581033
H    -2.6667415    1.2279649   -2.4779222
C    -3.3626414    2.4290240   -0.0514416
H    -3.1887197    2.6250729    1.0130679
H    -3.7090295    1.3923945   -0.1541528
H    -4.2133538    3.0666908   -0.3543326
C    -1.1770184    4.8614532   -1.9879635
H    -0.3535385    4.4132280   -2.5507337
H    -0.8915848    5.8840340   -1.7086211
H    -2.0446365    4.9418762   -2.6627692
C    -2.4362715    5.0278864    0.1147923
H    -1.8805006    5.9575593    0.3006567
H    -2.7494003    4.6084794    1.0743476
H    -3.3477108    5.2747012   -0.4576968
61
 Cp2Zr_CMe2CMe2_Cp2WH2_+
Zr    0.2979629    1.6645441   -0.2214430
H     3.3383008    2.1580836   -1.2670316
C     2.4225438    1.7286203   -1.6667494
C     1.4438726    2.4220225   -2.4064160
H     2.5723136   -0.4222432   -1.0559591
H     1.4791178    3.4742732   -2.6713138
C     0.4317823    1.4934910   -2.7691947
H    -0.4510923    1.6958545   -3.3717272
C     0.7976395    0.2296397   -2.2623853
H     0.2393386   -0.6930460   -2.4048716
C     2.0167534    0.3744483   -1.5502618
H     1.2982423   -0.4403733    2.0814245
C     0.3765760   -0.2116897    1.5460821
C    -0.0389575   -0.8060323    0.3344306
H    -0.6702178    1.2234018    2.9122780
H     0.5180361   -1.5532034   -0.2258435
C    -1.2990351   -0.2615564   -0.0162949
H    -1.8929307   -0.5181186   -0.8932928
C    -1.6899411    0.6240538    1.0226409
H    -2.6397631    1.1395326    1.0933219
C    -0.6591568    0.6575350    1.9830880
W     1.5457125    3.9130994    1.6101879
H     0.3302721    2.7422912    1.7115711
H     1.6485538    3.6648051   -0.0694325
H    -0.8190312    4.6011749    3.3148429
C    -0.1953387    5.0230752    2.5327448
C    -0.4386885    4.9381680    1.1059161
H     1.4070575    6.0614974    3.7052773
C     0.5833348    5.7262766    0.4806280
H     0.6945435    5.9172813   -0.5809840
C     1.4603368    6.2309054    1.4659873
H     2.3388245    6.8446650    1.2780126
C     0.9695312    5.8108930    2.7409882
H     1.7659450    1.5851354    3.5487059
C     2.3792937    2.2745446    2.9744839
C     2.9340235    3.4855359    3.4437266
H     2.7274831    1.1836435    1.0236855
H     2.7563864    3.9231180    4.4242568
C     3.7373095    4.0557491    2.4117101
H     4.2721961    5.0018589    2.4757058
C     3.6991253    3.2093950    1.2810176
H     4.2604514    3.3516154    0.3622895
C     2.8339813    2.0967121    1.6120426
C    -1.3730177    3.3535020   -0.7531685
C    -1.6912400    4.3420066    0.4575274
C    -2.5148089    5.5782343    0.0126101
H    -1.9481561    6.2559175   -0.6396949
H    -2.8126448    6.1546098    0.9021670
H    -3.4335542    5.2761337   -0.5129395
C    -2.5212464    3.6916129    1.5733929
H    -1.9585032    2.9293570    2.1282232
H    -3.4379676    3.2400891    1.1710949
H    -2.8415817    4.4572583    2.2954655
C    -0.9593054    4.2105105   -1.9722711
H    -0.0064732    4.7448332   -1.8671120
H    -1.7380927    4.9572539   -2.1991757
H    -0.8808496    3.6015807   -2.8814916
C    -2.6633027    2.6751769   -1.2637468
H    -2.4276206    2.0064197   -2.1107804
H    -3.3744826    3.4229090   -1.6643190
H    -3.2128415    2.0729174   -0.5306265
74
 Cp2Zr_CMeCAd_Cp2WH2_+_insTS
Zr    0.0474963    1.8642218   -0.2685633
H     3.1913068    1.9570712   -0.8479226
C     2.2847417    1.8456726   -1.4382795
C     1.5339780    2.9118986   -2.0140918
H     1.9815809   -0.3636493   -1.4852128
H     1.7868192    3.9676247   -1.9556198
C     0.4567773    2.3442181   -2.7298782
H    -0.2828141    2.8942970   -3.3080281
C     0.4982025    0.9384915   -2.5519089
H    -0.1871336    0.2139887   -2.9891233
C     1.6488192    0.6328580   -1.7704072
H     1.3343610   -0.6953652    1.0851669
C     0.3403138   -0.2554431    1.0181598
C    -0.6395832   -0.5391823    0.0288639
H     0.2670260    1.0634541    2.8219010
H    -0.5269346   -1.2286166   -0.8061996
C    -1.7892273    0.2262705    0.3218602
H    -2.7250693    0.2133505   -0.2315359
C    -1.5339693    0.9727802    1.5063509
H    -2.2335928    1.6592326    1.9814610
C    -0.2331711    0.6528528    1.9478342
W     1.9134201    3.7955368    1.7952358
H     1.5446109    2.2538722    1.0510299
H     2.6593997    4.1036267    0.3126272
H    -0.8397152    3.2658603    2.8464374
C    -0.2645551    3.9703211    2.2513027
C    -0.1440404    3.9716476    0.8014734
H     0.4613722    5.4291493    3.8069163
C     0.5823622    5.1635191    0.4721231
H     0.8745713    5.4616812   -0.5320765
C     0.9488922    5.8640378    1.6518063
H     1.5100094    6.7945994    1.6965482
C     0.4110823    5.1271969    2.7635925
H     2.2096934    1.8979677    4.1569059
C     2.7623328    2.5857223    3.5219090
C     2.9709318    3.9889806    3.7471078
H     3.6134735    1.2399949    1.9418815
H     2.5765345    4.5612741    4.5823855
C     3.8548499    4.4914953    2.7304914
H     4.2465349    5.5015990    2.6472891
C     4.2220436    3.3840041    1.9077964
H     4.8902289    3.4245102    1.0514285
C     3.5531091    2.2329861    2.3844605
C    -1.9505310    2.6883332   -1.2004306
C    -1.9956477    3.7734700   -0.5491293
C    -2.7679650    1.9755616   -2.2351930
H    -2.3781279    0.9772138   -2.4749649
H    -2.7867097    2.5660887   -3.1643977
H    -3.8088528    1.8705238   -1.8932370
C    -2.7070216    5.0637761   -0.2823720
C    -4.1256067    4.7404046   -0.8412952
H    -4.0381664    4.4394867   -1.8988729
H    -4.5487274    3.8899756   -0.2795689
C    -2.8509651    5.4883065    1.1856258
H    -1.8644972    5.7607242    1.5852223
H    -3.2391564    4.6434091    1.7823101
C    -2.1317749    6.2335411   -1.1039108
H    -1.1302427    6.4941758   -0.7308644
H    -2.0321398    5.9245265   -2.1590823
C    -3.7755948    6.7072310    1.2907724
H    -3.8531465    6.9938651    2.3510282
C    -5.0363712    5.9671242   -0.7268921
H    -6.0249779    5.6983011   -1.1309083
C    -3.0499413    7.4573682   -0.9852200
H    -2.6091948    8.2828678   -1.5653313
C    -3.1673547    7.8628929    0.4879332
H    -2.1717724    8.1193697    0.8909376
H    -3.7994875    8.7610217    0.5811203
C    -4.4378401    7.1203660   -1.5363717
H    -4.3671479    6.8409852   -2.6015567
H    -5.0935494    8.0040608   -1.4729839
C    -5.1638200    6.3701947    0.7431740
H    -5.6142572    5.5484392    1.3256400
H    -5.8304812    7.2427859    0.8383199
74
 Cp2Zr_CMeCAd_Cp2WH2_+
Zr   -0.0100152    1.3936356   -0.4855231
H     2.9958433    2.3374882   -1.0207241
C     2.1979170    1.8686962   -1.5900313
C     1.2102554    2.5674659   -2.3411057
H     2.5575091   -0.3177802   -1.2833195
H     1.1194560    3.6487746   -2.4267180
C     0.3908767    1.6009144   -2.9695221
H    -0.4428703    1.8085609   -3.6386301
C     0.8293832    0.3098722   -2.5700056
H     0.4090683   -0.6397503   -2.8985177
C     1.9670461    0.4813901   -1.7310997
H     1.4418120   -0.3979377    1.7405784
C     0.4353452   -0.2561291    1.3481270
C    -0.1513464   -0.9895660    0.2840320
H    -0.4135971    1.3455351    2.6717756
H     0.3347633   -1.7649588   -0.3057346
C    -1.4792530   -0.5293028    0.1145847
H    -2.1995537   -0.9096420   -0.6090200
C    -1.7263753    0.4727636    1.1013917
H    -2.6563851    1.0180466    1.2504404
C    -0.5506503    0.6321213    1.8618623
W     1.6496128    3.9570191    1.6430812
H     0.8634815    2.6680900    0.7381856
H     2.3283486    4.2996768    0.1352195
H    -1.1012318    4.0475456    2.9639606
C    -0.3880921    4.6315876    2.3865888
C    -0.4540584    4.8415957    0.9703893
H     0.8870686    5.6395111    3.9446686
C     0.5652548    5.7604413    0.6123428
H     0.7769062    6.0959075   -0.3999441
C     1.2640012    6.1680058    1.7888025
H     2.0545935    6.9123413    1.8330323
C     0.6502410    5.4869310    2.8956319
H     1.7744737    1.6350566    3.6112991
C     2.3786815    2.3575435    3.0689011
C     2.8014271    3.6477271    3.5333869
H     2.9886594    1.2499100    1.2060863
H     2.5225311    4.0987305    4.4813654
C     3.7200318    4.2065272    2.5808592
H     4.2329536    5.1620138    2.6546913
C     3.8995334    3.2477199    1.5495536
H     4.5385981    3.3670111    0.6778849
C     3.0758999    2.1337095    1.8345485
C    -1.3958943    3.1127476   -0.4723646
C    -1.5327794    4.3371042    0.0662034
C    -2.2842305    2.3582791   -1.4101958
H    -1.8324573    1.3473920   -1.6891451
H    -2.4202237    2.8362951   -2.3930890
H    -3.2595677    2.0709016   -0.9905720
C    -2.6593092    5.3633445   -0.1640832
C    -4.0215884    4.7001574   -0.4383744
H    -3.9626759    4.0786977   -1.3435462
H    -4.2900672    4.0425987    0.4086990
C    -2.8291029    6.2970189    1.0555754
H    -1.8776783    6.8106748    1.2753386
H    -3.0879061    5.6944866    1.9452795
C    -2.2975172    6.2318653   -1.3894488
H    -1.3296492    6.7345118   -1.2161942
H    -2.1769773    5.5766787   -2.2719748
C    -5.1109021    5.7525636   -0.6793008
H    -6.0641914    5.2349287   -0.8701241
C    -3.9096407    7.3518280    0.7990334
H    -3.9876551    8.0002309    1.6857262
C    -3.3846690    7.2831671   -1.6466832
H    -3.1005439    7.8825081   -2.5259961
C    -4.7244266    6.5872115   -1.9049949
H    -5.5044681    7.3385082   -2.1114907
H    -4.6508722    5.9397163   -2.7962435
C    -3.5137718    8.1916944   -0.4198209
H    -2.5576481    8.7090977   -0.2283882
H    -4.2738493    8.9683500   -0.6058752
C    -5.2494428    6.6610278    0.5423206
H    -6.0388067    7.4111118    0.3691405
H    -5.5466326    6.0695021    1.4252131
53
 Cp2Zr_CMeCMe_Cp2WH2_+_insTS
Zr    0.0199242    1.8241955   -0.2971341
H     3.1581740    1.5539541   -0.8144391
C     2.2547935    1.5434075   -1.4212561
C     1.6507391    2.6844660   -2.0300668
H     1.6998135   -0.6159848   -1.4726856
H     2.0285872    3.7016946   -1.9764137
C     0.5266125    2.2455988   -2.7546755
H    -0.1314920    2.8796092   -3.3453873
C     0.3930537    0.8435433   -2.5635480
H    -0.3707408    0.2038799   -3.0043693
C     1.4915056    0.4105345   -1.7692550
H     1.2024048   -0.7312629    1.1445161
C     0.2317700   -0.2414383    1.0810970
C    -0.7873660   -0.5148492    0.1270352
H     0.2720636    1.1575530    2.8260980
H    -0.7337422   -1.2453613   -0.6786510
C    -1.8869068    0.3231281    0.4123881
H    -2.8367945    0.3402986   -0.1165613
C    -1.5612430    1.1074905    1.5531613
H    -2.2159950    1.8417103    2.0196341
C    -0.2677382    0.7373958    1.9802593
W     1.9080370    3.8746096    1.6452235
H     1.5032350    2.2776604    1.0322952
H     2.6935003    4.0128252    0.1590956
H    -0.8571742    3.5086747    2.7151604
C    -0.2722843    4.1464646    2.0570092
C    -0.1215405    3.9907898    0.6217834
H     0.4678134    5.7458550    3.4589067
C     0.6210801    5.1319003    0.1726370
H     0.9085058    5.3274777   -0.8588958
C     0.9870909    5.9422884    1.2774409
H     1.5648509    6.8626080    1.2328474
C     0.4207672    5.3372523    2.4524340
H     2.1104331    2.2257059    4.1959393
C     2.6935243    2.8287678    3.5045921
C     2.9359417    4.2422142    3.5874787
H     3.5320335    1.3054071    2.0889784
H     2.5440877    4.9073880    4.3521544
C     3.8498334    4.6145778    2.5414235
H     4.2719988    5.5998710    2.3636223
C     4.1999799    3.4182908    1.8448420
H     4.8839162    3.3519792    1.0027840
C     3.4922379    2.3401746    2.4253888
C    -1.9557863    2.6676201   -1.3161789
C    -1.9313848    3.7111069   -0.6086674
C    -2.7520298    1.9888760   -2.3803100
H    -2.7438343    0.8955144   -2.2703825
H    -2.3172344    2.2143932   -3.3662125
H    -3.7945651    2.3380682   -2.3842972
C    -2.5307072    4.9556699   -0.0896739
H    -1.9097383    5.8374888   -0.2942775
H    -2.7079608    4.9007401    0.9929847
H    -3.5000506    5.0751770   -0.5988723
53
 Cp2Zr_CMeCMe_Cp2WH2_+
Zr    0.4287748    1.5830121   -0.1471992
H     3.4608519    2.1696936   -1.1044293
C     2.5479993    1.7900600   -1.5615927
C     1.5710847    2.5624910   -2.2315349
H     2.6884007   -0.4113521   -1.1829156
H     1.5859371    3.6417425   -2.3686949
C     0.5603367    1.6856751   -2.6940109
H    -0.3185434    1.9734183   -3.2658063
C     0.9058957    0.3720383   -2.3003010
H     0.3458312   -0.5324146   -2.5297539
C     2.1342496    0.4349566   -1.5857909
H     0.8236672   -1.5879170    0.0023215
C     0.1750416   -0.8531012    0.4749388
C    -1.0800675   -0.4099100   -0.0147447
H     1.2965418   -0.3370522    2.3344454
H    -1.5671046   -0.7522660   -0.9261777
C    -1.6190236    0.5102871    0.9222744
H    -2.5829489    1.0076528    0.8496893
C    -0.6914285    0.6467126    1.9785242
H    -0.8278390    1.2617764    2.8648669
C     0.4249418   -0.1870589    1.6970816
W     1.4147995    3.9843776    1.6005516
H     0.2248910    2.7911359    1.7231317
H     1.8164851    3.5737394    0.0262907
H    -1.3268956    4.6992538    2.6324747
C    -0.5386450    5.0823021    1.9887605
C    -0.4209599    4.8294274    0.5672137
H     0.7133031    6.3226318    3.3724738
C     0.6895912    5.6101036    0.0994602
H     1.0216102    5.6676507   -0.9347722
C     1.2814422    6.2699684    1.1996650
H     2.1622596    6.9082426    1.1633647
C     0.5157896    5.9539560    2.3673793
H     1.4669422    1.7911720    3.7187168
C     2.1287633    2.4757394    3.1945007
C     2.5280488    3.7511756    3.6474248
H     2.8060932    1.2935929    1.3850702
H     2.1807976    4.2368460    4.5574708
C     3.4378384    4.3086845    2.6988374
H     3.9070089    5.2881527    2.7726072
C     3.6152727    3.3863405    1.6390760
H     4.2960515    3.4963908    0.7996213
C     2.7803889    2.2407687    1.9279785
C    -1.3346269    2.8824509   -0.7360829
C    -1.4409778    4.1578340   -0.2930318
C    -2.4357519    2.3235938   -1.6236005
H    -2.2503601    1.2816843   -1.9280504
H    -2.5475646    2.9107948   -2.5506955
H    -3.4157955    2.3395567   -1.1173028
C    -2.5817953    5.1017627   -0.6088945
H    -2.2081135    6.0048224   -1.1198663
H    -3.0659336    5.4493252    0.3191040
H    -3.3505557    4.6450781   -1.2430670
60
 Cp2Zr_CMeCPh_Cp2WH2_+_insTS
Zr    0.0179791    1.8182694   -0.2865705
H     3.1610808    1.8196692   -0.8491338
C     2.2558503    1.6968958   -1.4394941
C     1.5300042    2.7474173   -2.0736133
H     1.9077489   -0.5054294   -1.3767611
H     1.8043124    3.7993246   -2.0659189
C     0.4439181    2.1665371   -2.7648496
H    -0.2815716    2.6987927   -3.3765951
C     0.4552350    0.7709117   -2.5153503
H    -0.2466165    0.0410946   -2.9166153
C     1.5970449    0.4817309   -1.7146027
H     1.2292138   -0.6918980    1.2224398
C     0.2451479   -0.2387727    1.1109356
C    -0.7170304   -0.5543192    0.1146770
H     0.1548272    1.1684656    2.8470501
H    -0.5978748   -1.2859668   -0.6826034
C    -1.8581571    0.2469292    0.3386743
H    -2.7793445    0.2244712   -0.2392226
C    -1.6165377    1.0435065    1.4939885
H    -2.3141573    1.7613751    1.9229670
C    -0.3323619    0.7247454    1.9813969
W     1.8858842    3.8536985    1.6819689
H     1.4858340    2.2567390    1.0736505
H     2.6374584    4.0346928    0.1810035
H    -0.8763424    3.4064587    2.7352012
C    -0.2948486    4.0750397    2.1054914
C    -0.1371175    3.9788833    0.6645523
H     0.4129315    5.6321149    3.5689115
C     0.5796881    5.1533507    0.2626262
H     0.8605822    5.3991008   -0.7596722
C     0.9214068    5.9264173    1.3971454
H     1.4850126    6.8566982    1.3913435
C     0.3722201    5.2625670    2.5471250
H     2.1608667    2.1422772    4.1810558
C     2.7210957    2.7779325    3.5001806
C     2.9347786    4.1931543    3.6196820
H     3.5739278    1.3134002    2.0302030
H     2.5388261    4.8292282    4.4067263
C     3.8265551    4.6133602    2.5726244
H     4.2226176    5.6129784    2.4155478
C     4.1937699    3.4457419    1.8387510
H     4.8670059    3.4185901    0.9858357
C     3.5157068    2.3371589    2.3959323
C    -1.9435718    2.6786852   -1.2597290
C    -1.9255141    3.7564190   -0.5924007
C    -2.8221976    2.0217884   -2.2774876
H    -2.4767664    1.0142287   -2.5465478
H    -2.8489512    2.6313987   -3.1933474
H    -3.8544943    1.9500765   -1.9033935
C    -2.4682983    5.0309502   -0.1602264
C    -3.6266177    7.4593956    0.5899336
C    -3.2313545    5.1132041    1.0165928
C    -2.2849830    6.1738902   -0.9571893
C    -2.8683526    7.3824792   -0.5821229
C    -3.8087493    6.3253067    1.3874416
H    -3.3686891    4.2193402    1.6295397
H    -1.6906851    6.1015324   -1.8707333
H    -2.7335852    8.2671464   -1.2062651
H    -4.4072114    6.3862866    2.2976141
H    -4.0815487    8.4075389    0.8816364
60
 Cp2Zr_CMeCPh_Cp2WH2_+
Zr    0.4594719    1.6630478   -0.0797711
H     3.5517426    1.7157504   -1.0539736
C     2.5749262    1.5913184   -1.5215582
C     1.7807848    2.6220678   -2.0838423
H     2.2545417   -0.6142717   -1.3947453
H     2.0383914    3.6777381   -2.1244254
C     0.6022657    2.0394212   -2.5994412
H    -0.1991727    2.5707436   -3.1071588
C     0.6579699    0.6451252   -2.3505800
H    -0.0905386   -0.0878688   -2.6484502
C     1.8865911    0.3669865   -1.6879477
H     0.3272879   -1.5354057   -0.3483506
C    -0.1009065   -0.7816428    0.3087333
C    -1.3242220   -0.1018887    0.1027707
H     1.3925230   -0.6704403    1.9677015
H    -1.9971588   -0.2393548   -0.7421214
C    -1.5406316    0.7585136    1.2127150
H    -2.4023097    1.4044433    1.3673586
C    -0.4427730    0.6220742    2.0879157
H    -0.3375695    1.1237258    3.0458646
C     0.4653006   -0.3141317    1.5186911
W     1.6499916    3.9506704    1.6971506
H     0.3907926    2.8344796    1.8653353
H     2.0023979    3.4761554    0.1294621
H    -0.9748366    4.9273357    2.8379999
C    -0.1920514    5.2088719    2.1381989
C    -0.1867571    4.8951331    0.7248822
H     1.2328758    6.4100654    3.3827858
C     0.9513706    5.5570720    0.1569925
H     1.2184805    5.5407131   -0.8973389
C     1.6621276    6.2141499    1.1865907
H     2.5838674    6.7797657    1.0651484
C     0.9476885    6.0111985    2.4109045
H     1.6416158    1.8332010    3.8981369
C     2.3196458    2.4584877    3.3243195
C     2.8106315    3.7232994    3.7149466
H     2.8573621    1.1731119    1.5420522
H     2.5229534    4.2635627    4.6148966
C     3.7267996    4.1839533    2.7216970
H     4.2568611    5.1345094    2.7420318
C     3.8141255    3.2115930    1.6968364
H     4.4701151    3.2474650    0.8314326
C     2.9188172    2.1346430    2.0530387
C    -1.2842244    3.0300629   -0.5695693
C    -1.3177201    4.2776500   -0.0337707
C    -2.4517033    2.5342633   -1.3997070
H    -2.1285953    1.8216096   -2.1763914
H    -2.9951366    3.3558611   -1.8920347
H    -3.1874106    1.9917509   -0.7812565
C    -2.4853559    5.2143627   -0.1273136
C    -4.6688536    6.9858535   -0.2420860
C    -3.7582541    4.8128305    0.3058565
C    -2.3212876    6.5248029   -0.6040762
C    -3.4052206    7.4005436   -0.6699985
C    -4.8417875    5.6906251    0.2504671
H    -3.8929217    3.8023916    0.7009461
H    -1.3350000    6.8584004   -0.9385096
H    -3.2630488    8.4114794   -1.0562593
H    -5.8239707    5.3627877    0.5958192
H    -5.5158982    7.6723366   -0.2890010
62
 Cp2Zr_CMeCtBu_Cp2WH2_+_insTS
Zr    0.0509443    1.8596974   -0.2448657
H     3.1951665    1.8656827   -0.8269119
C     2.2856799    1.7574428   -1.4133285
C     1.5587072    2.8230987   -2.0203512
H     1.9338417   -0.4451503   -1.3972743
H     1.8352836    3.8740421   -1.9925714
C     0.4694189    2.2589742   -2.7198651
H    -0.2567507    2.8083691   -3.3153701
C     0.4791079    0.8582821   -2.5008152
H    -0.2215294    0.1365920   -2.9179329
C     1.6230439    0.5499463   -1.7107820
H     1.2859792   -0.6896486    1.1739087
C     0.3021337   -0.2283697    1.0994912
C    -0.6898843   -0.5168466    0.1234461
H     0.2701896    1.1419411    2.8659124
H    -0.5982535   -1.2323540   -0.6921498
C    -1.8198265    0.2831310    0.4008655
H    -2.7593809    0.2761585   -0.1465938
C    -1.5401378    1.0570469    1.5621226
H    -2.2212407    1.7715815    2.0226307
C    -0.2444425    0.7189980    2.0060569
W     1.9632237    3.8172860    1.7505503
H     1.5564661    2.2574188    1.0629019
H     2.7042069    4.0645574    0.2542426
H    -0.7848878    3.3652172    2.8390985
C    -0.2061331    4.0425005    2.2165913
C    -0.0960543    3.9953630    0.7668668
H     0.5535981    5.5396212    3.7187381
C     0.6455486    5.1644895    0.3937324
H     0.9332197    5.4260826   -0.6221870
C     1.0315712    5.8965817    1.5474796
H     1.6074713    6.8190771    1.5583967
C     0.4904216    5.2048409    2.6862062
H     2.2431208    1.9958124    4.1732517
C     2.8034498    2.6516101    3.5117153
C     3.0385994    4.0576072    3.6878546
H     3.6187660    1.2381671    1.9726692
H     2.6606774    4.6648191    4.5059148
C     3.9234812    4.5096322    2.6486348
H     4.3323963    5.5091704    2.5287436
C     4.2650295    3.3685569    1.8615325
H     4.9278024    3.3681802    1.0000121
C     3.5793363    2.2465636    2.3814916
C    -1.9416249    2.6885488   -1.2127342
C    -1.9643999    3.7834974   -0.5828417
C    -2.7611696    1.9558572   -2.2301063
H    -2.4015752    0.9352234   -2.4170073
H    -2.7397319    2.5037233   -3.1851283
H    -3.8117589    1.9021900   -1.9061170
C    -2.6556059    5.0914133   -0.3177681
C    -4.0694086    4.7948911   -0.8755470
H    -4.0332826    4.5298765   -1.9427572
H    -4.6825272    5.7022887   -0.7695573
H    -4.5539507    3.9782201   -0.3197683
C    -2.7903602    5.4915344    1.1516485
H    -1.8517617    5.8983745    1.5487696
H    -3.1040612    4.6408225    1.7762813
H    -3.5579079    6.2762491    1.2280540
C    -2.0492598    6.2389175   -1.1340978
H    -1.0809794    6.5621815   -0.7312170
H    -2.7303435    7.1026961   -1.0890895
H    -1.9236526    5.9557244   -2.1900763
62
 Cp2Zr_CMeCtBu_Cp2WH2_+_x
Zr   -0.0799477    2.8466945   -1.1865844
H     2.1468572    4.7849504   -2.4348368
C     1.8180996    3.7599378   -2.5935521
C     0.7958153    3.3403542   -3.4816031
H     3.1753313    2.5979461   -1.2565459
H     0.2122365    3.9896282   -4.1316883
C     0.7154942    1.9232602   -3.4257336
H     0.0458095    1.2939198   -4.0076536
C     1.6796628    1.4726430   -2.4978890
H     1.8855255    0.4334070   -2.2520184
C     2.3521989    2.6081149   -1.9709621
H     1.1275002    5.6803210   -0.3607542
C     0.1396444    5.2248049   -0.4097706
C    -0.5286914    4.5677974    0.6529451
H    -0.5460814    5.7194558   -2.4867528
H    -0.1270697    4.4019566    1.6515665
C    -1.8054900    4.1684077    0.1932865
H    -2.5548701    3.6234730    0.7642055
C    -1.9414360    4.5984650   -1.1481315
H    -2.8212105    4.4651795   -1.7721195
C    -0.7438305    5.2506058   -1.5245234
H    -1.7736262   -0.6648196    3.0502366
C    -1.6273065   -0.6223019    1.9725594
C    -0.7906812   -1.4898651    1.2003855
H    -0.1978903   -2.3136577    1.5940270
C    -0.8646133   -1.0879689   -0.1587920
H    -0.3810638   -1.5734494   -1.0032223
C    -1.7535265    0.0545017   -0.2439875
C    -2.2300672    0.3001627    1.0888995
W     0.0691098    0.6306688    0.9965251
H     0.5537152    0.7914773   -0.6081704
H     1.9831580    2.9805029    0.8125909
C     1.7838606    2.0350724    1.3204521
C     2.3659917    0.7547616    0.9904217
H     0.6266798    2.6917858    3.1571168
H     2.9807934    0.5268013    0.1233782
C     2.0209144   -0.1458604    2.0224554
H     2.2812195   -1.2021478    2.0545532
C     1.2547514    0.5537126    3.0030876
H     0.8371230    0.1188040    3.9094052
C     1.1111632    1.8998366    2.5927975
H    -0.7386490    2.0984143    1.0504949
H    -2.9427147    1.0756387    1.3612757
C    -1.8732137    1.7501768   -2.0601835
C    -2.3590762    0.6146363   -1.4957723
C    -2.4567644    2.3393600   -3.3340625
H    -1.8475514    3.1709315   -3.7212291
H    -3.4652013    2.7478376   -3.1695103
H    -2.5391079    1.5976351   -4.1452490
C    -3.4993315   -0.2965992   -2.0399699
C    -2.9076920   -1.1916636   -3.1415495
H    -2.1146356   -1.8430102   -2.7394290
H    -2.4771688   -0.5940193   -3.9601322
H    -3.6892662   -1.8413238   -3.5678113
C    -4.0750840   -1.2131749   -0.9444143
H    -3.3252140   -1.8851695   -0.5012945
H    -4.8578534   -1.8455234   -1.3894225
H    -4.5409597   -0.6305740   -0.1332323
C    -4.7013833    0.4869575   -2.5976907
H    -4.5220035    0.9042200   -3.5952762
H    -4.9958109    1.3051743   -1.9210676
H    -5.5595713   -0.1962638   -2.6890775
60
 Cp2Zr_Cp2WH2_+_DMPya
Zr    0.6357375    0.6941604   -0.4097282
H     2.8790491    1.8217109   -2.4278579
C     1.8771099    1.4074082   -2.4974941
C     0.6649632    2.1311274   -2.5048213
H     2.2882758   -0.7805735   -2.7232302
H     0.5713236    3.2113189   -2.4102447
C    -0.4033792    1.2051162   -2.6285969
H    -1.4644793    1.4411962   -2.6976354
C     0.1616333   -0.0957994   -2.7503324
H    -0.3912622   -1.0224777   -2.8946406
C     1.5638052    0.0283910   -2.6673248
H     0.9383918   -1.5624053    1.8051631
C     0.1003306   -1.0593519    1.3284348
C    -0.5139880   -1.4589107    0.1107345
H    -0.2684717    0.7035007    2.6569729
H    -0.2572224   -2.3420044   -0.4731343
C    -1.5629815   -0.5419240   -0.1680833
H    -2.2448503   -0.5857769   -1.0159490
C    -1.5576214    0.4444232    0.8385779
H    -2.2450335    1.2840863    0.9151147
C    -0.5182355    0.1320455    1.7638194
W     3.7605658   -0.4589647    0.4211292
H     2.1363701   -0.7039092   -0.2581396
H     4.0618854    0.0688491   -1.1567874
H     2.0698305    0.2703388    2.7651100
C     2.7860321    0.6976464    2.0667133
C     2.4710208    1.3609252    0.8108699
H     4.7429793    0.3463454    3.1271167
C     3.7242665    1.8572567    0.3208782
H     3.8695386    2.4068471   -0.6063998
C     4.7913406    1.4486074    1.1669884
H     5.8462562    1.6734712    1.0272299
C     4.2036783    0.7385113    2.2680069
H     2.8103766   -3.0694477   -0.8708486
C     3.6460284   -2.6781481   -0.2930200
C     3.7059627   -2.6090021    1.1348476
H     5.0637727   -2.0442603   -1.8963445
H     2.9936511   -3.0470861    1.8293171
C     4.9718892   -2.0080636    1.4584878
H     5.3725686   -1.8796237    2.4602610
C     5.6589661   -1.6892290    0.2345416
H     6.6565910   -1.2700741    0.1359177
C     4.8315898   -2.1328244   -0.8382608
N    -0.0832529    2.9363138    0.2773338
H     1.4107445    3.1911342    1.6962957
C     0.5233619    3.6414009    1.2507073
C     0.0767370    4.8912158    1.6961043
H    -1.4480985    6.3924218    1.4094210
C    -1.0646862    5.4181476    1.0916104
C    -1.7263971    4.7086579    0.0820741
H    -1.6802056    2.8852016   -1.0574433
C    -1.1887744    3.4752949   -0.2803711
C    -2.9613082    5.2447243   -0.5860244
H    -3.7555656    5.4323996    0.1512524
H    -3.3503571    4.5435402   -1.3364612
H    -2.7507570    6.2000209   -1.0889627
C     0.8152752    5.6280470    2.7784970
H     1.2396048    6.5663471    2.3909879
H     1.6385349    5.0251781    3.1835106
H     0.1408888    5.8915277    3.6061095
60
 Cp2Zr_Cp2WH2_+_DMPyb
Zr    0.5870505    1.5394898   -0.1551728
H     2.8725174    0.4876675   -2.2141085
C     1.9565254    1.0722842   -2.2710316
C     1.8638078    2.4764193   -2.1333971
H     0.4000190   -0.4935555   -2.6275553
H     2.6988146    3.1542141   -1.9663382
C     0.4978282    2.8385164   -2.3179254
H     0.0891148    3.8452464   -2.3239346
C    -0.2428844    1.6560713   -2.5261196
H    -1.3074657    1.6083598   -2.7387743
C     0.6566924    0.5533729   -2.4726129
H     0.3668599   -0.8438751    1.9887829
C    -0.3263256   -0.1909093    1.4620082
C    -0.9157747   -0.4321015    0.1954402
H    -0.4903344    1.5260157    2.8690243
H    -0.8008505   -1.3239810   -0.4188653
C    -1.7606683    0.6695143   -0.1047478
H    -2.4038536    0.7622491   -0.9754041
C    -1.6748642    1.5943978    0.9609570
H    -2.2135580    2.5365484    1.0242376
C    -0.7821091    1.0621104    1.9297795
W     2.0650108    3.8442574    1.8421530
H     1.6477503    2.1595348    1.5926833
H     3.0642232    3.6089529    0.4854623
H    -0.8459038    3.6560994    2.4135356
C    -0.1326697    4.1671018    1.7733026
C     0.3043346    3.7494569    0.4469337
H     0.3222263    6.0002698    2.9941445
C     1.1174111    4.8364590   -0.0329953
H     1.6327826    4.8774473   -0.9897955
C     1.2630604    5.8310525    0.9606433
H     1.8491490    6.7436748    0.8742889
C     0.4733846    5.4235596    2.0845523
H     1.7397716    2.8773318    4.7022314
C     2.4685875    3.2964943    4.0140916
C     2.7564814    4.6862586    3.7978047
H     3.4726690    1.4743368    3.1844000
H     2.2622868    5.5193086    4.2900592
C     3.8560293    4.7948684    2.8784893
H     4.3434513    5.7080543    2.5484142
C     4.2700228    3.4666357    2.5671431
H     5.0875018    3.2009610    1.9004647
C     3.4231267    2.5600153    3.2473743
N     2.4623801    0.0418105    0.3117789
H     1.3572685   -1.6855887   -0.0536582
C     2.3556158   -1.2934074    0.1488671
C     3.4380643   -2.1698829    0.2082235
C     4.6994249   -1.6113681    0.4552783
H     5.5775647   -2.2612860    0.5130561
C     4.8450967   -0.2339693    0.6176787
H     3.7431947    1.6359052    0.6054062
C     3.6884074    0.5481463    0.5233798
C     3.2523317   -3.6484196    0.0161312
H     3.5632682   -4.2012989    0.9146757
H     3.8650969   -4.0146192   -0.8203790
H     2.2038029   -3.8990494   -0.1920056
C     6.1708440    0.4165558    0.9019552
H     6.2534346    0.6798675    1.9689849
H     6.2925476    1.3425030    0.3211529
H     7.0064279   -0.2530848    0.6608510
43
 Cp2Zr_Cp2WH2_+iiTS
Zr    0.5397289    1.6058450   -0.1131463
H     3.0510852    0.9043396   -1.9861833
C     2.0470684    1.3081263   -2.1194039
C     1.6949466    2.6830619   -2.1140465
H     0.8192141   -0.5251990   -2.4821443
H     2.3842086    3.5118093   -1.9743934
C     0.2998850    2.7808629   -2.3323968
H    -0.2818971    3.6982574   -2.3953523
C    -0.2096004    1.4643909   -2.4907500
H    -1.2405199    1.2068711   -2.7218870
C     0.8733651    0.5555041   -2.3712037
H     1.0659916   -0.9016272    1.8266836
C     0.2010382   -0.3943280    1.3985870
C    -0.4158960   -0.7002336    0.1595686
H    -0.3175369    1.0976846    2.9761587
H    -0.1204601   -1.4955922   -0.5211291
C    -1.5119790    0.1841769   -0.0110788
H    -2.2127841    0.1825284   -0.8424796
C    -1.5793323    1.0287176    1.1291024
H    -2.3257293    1.8008082    1.3061157
C    -0.5290594    0.6597732    2.0042428
W     1.8862960    3.7353991    1.6716201
H     1.3714052    2.1510954    2.0375505
H     2.3573303    3.0169495    0.1910039
H    -0.9161797    3.2954004    2.6663456
C    -0.3542565    3.9381046    1.9931237
C    -0.0236480    3.6575782    0.5968188
H     0.1285466    5.6551969    3.3378447
C     0.6686189    4.8581526    0.1262623
H     1.0236274    5.0477912   -0.8835934
C     0.8005818    5.7649074    1.2016939
H     1.3154590    6.7247138    1.1707931
C     0.1710160    5.1993143    2.3490325
H     2.4676322    3.6450640    4.6466190
C     2.9675880    3.7358201    3.6859533
C     3.2667746    4.9493152    2.9831434
H     3.5160931    1.6172696    3.2081150
H     3.0066364    5.9529556    3.3138533
C     3.9893676    4.6257384    1.7879380
H     4.3981078    5.3250532    1.0634516
C     4.1692856    3.2104642    1.7842720
H     4.6929044    2.6431737    1.0186670
C     3.5490765    2.6697654    2.9376280
43
 Cp2Zr_Cp2WH2_+in
Zr    0.4760455    1.6457051   -0.2699690
H     3.2960381    1.4545820   -1.7562392
C     2.2573673    1.6202024   -2.0416089
C     1.6256241    2.8818589   -2.1660621
H     1.4895870   -0.4525670   -2.4050996
H     2.1063263    3.8412973   -2.0010004
C     0.2797471    2.6698365   -2.5571901
H    -0.4642047    3.4440564   -2.7411144
C     0.0834184    1.2697819   -2.6940502
H    -0.8358845    0.7807049   -3.0114841
C     1.3060206    0.6203513   -2.3738411
H     0.9712936   -1.0982763    1.2676798
C     0.1137539   -0.4830972    0.9942214
C    -0.6430696   -0.5928099   -0.1953335
H    -0.1007674    0.8697542    2.7649254
H    -0.4730663   -1.3060947   -0.9998709
C    -1.6622694    0.3967958   -0.1591966
H    -2.4245335    0.5620660   -0.9191826
C    -1.5591605    1.0878435    1.0785246
H    -2.2172400    1.8875653    1.4109418
C    -0.4569748    0.5530642    1.7868244
W     1.9640712    3.7961152    1.6296780
H     1.7337114    2.0660940    1.3086231
H     2.6724968    3.8429957    0.1022901
H    -0.7476418    3.1064960    2.6658446
C    -0.2346508    3.8085809    2.0146902
C    -0.0208742    3.6737269    0.5734427
H     0.2447685    5.4785820    3.4385426
C     0.5459262    4.9317764    0.1546195
H     0.8326599    5.1928551   -0.8617464
C     0.7543601    5.7689787    1.2705646
H     1.2031962    6.7606125    1.2530458
C     0.2701171    5.0769812    2.4279833
H     2.5108814    2.4861819    4.3111750
C     2.9709492    3.1013878    3.5429431
C     2.9892336    4.5334236    3.4803654
H     4.0085141    1.5959338    2.2398219
H     2.5160449    5.2054172    4.1915224
C     3.7965744    4.9360112    2.3611029
H     4.0380464    5.9540147    2.0660869
C     4.3167569    3.7509243    1.7665174
H     4.9769702    3.7099055    0.9043439
C     3.8048371    2.6383849    2.4736684
43
 Cp2Zr_Cp2WH2_+ioTS
Zr    0.4602570    1.6508628   -0.3251418
H     2.9928435    0.8945207   -2.1043285
C     2.0041471    1.3234671   -2.2679836
C     1.6847192    2.7073641   -2.2378729
H     0.7396191   -0.4729094   -2.6876437
H     2.3885003    3.5111780   -2.0338512
C     0.3002039    2.8439562   -2.5111038
H    -0.2571461    3.7769907   -2.5705469
C    -0.2400143    1.5426795   -2.6978569
H    -1.2737972    1.3086564   -2.9477962
C     0.8200400    0.6048511   -2.5628220
H     1.3807973   -0.7872756    1.5177613
C     0.4397130   -0.3330166    1.2070911
C    -0.3227993   -0.6893491    0.0679219
H     0.0900877    1.1911989    2.8027031
H    -0.0804339   -1.4771850   -0.6421393
C    -1.4730219    0.1442177    0.0316642
H    -2.2702181    0.1027201   -0.7089488
C    -1.4311128    0.9998499    1.1668133
H    -2.1827747    1.7417204    1.4307353
C    -0.2467860    0.7070312    1.8891594
W     2.0059685    3.8756982    1.5547199
H     2.0679632    2.2996216    0.7006914
H     2.9278713    4.2457829    0.1907053
H    -0.8006272    3.2953329    2.5211515
C    -0.2598119    3.9554195    1.8469883
C    -0.0154599    3.7275328    0.4440698
H     0.2465245    5.6702952    3.2072257
C     0.6630306    4.9061629   -0.0214419
H     1.0011432    5.0898362   -1.0387150
C     0.9031064    5.8039697    1.0600229
H     1.3742502    6.7814453    0.9944758
C     0.3012688    5.2133292    2.2219234
H     2.2366858    2.0434730    3.9840023
C     2.7463901    2.8221455    3.4228095
C     2.6712714    4.2395002    3.6475826
H     4.0771756    1.6673013    2.0320442
H     2.0512930    4.7260611    4.3954764
C     3.6161812    4.8975778    2.7850460
H     3.8297753    5.9623713    2.7425169
C     4.2995214    3.8823091    2.0583446
H     5.0823447    4.0443054    1.3225312
C     3.7663100    2.6269997    2.4390152
43
 Cp2Zr_Cp2WH2_+out2
W     0.0959354    1.9475407    2.1898387
Zr    1.6526193    0.0227342    0.2628050
C     2.2959271    1.5489138    1.7774558
C     2.1002873    2.9674795    1.6552482
H     2.2065862    3.5444747    0.7368622
C     1.6926021    3.5257703    2.8993092
H     1.4488927    4.5724966    3.0803913
C     1.6039370    2.4781832    3.8487696
H     1.3381789    2.5761045    4.8981838
C     1.9967398    1.2759073    3.1732252
H     2.0487827    0.3091142    3.6663759
C    -1.3628724    2.5373085    0.5297127
H    -1.2328310    2.4229681   -0.5414921
C    -1.0408689    3.6906285    1.3110736
H    -0.5350145    4.5843852    0.9496098
C    -1.5455368    3.4972635    2.6388957
H    -1.4712166    4.1971908    3.4683707
C    -2.1881005    2.2338360    2.6797665
H    -2.6784911    1.7943055    3.5438755
C    -2.0593418    1.6349380    1.3980893
H    -2.4520880    0.6592110    1.1227205
C     1.5446053   -0.1702202   -2.2243876
H     1.2929165   -1.1253701   -2.6817048
C     0.6236223    0.8500299   -1.8758617
H    -0.4567898    0.8035517   -2.0164222
C     1.3595138    1.9432453   -1.3506068
H     0.9450045    2.8924063   -1.0213097
C     2.7352384    1.5958407   -1.3602001
H     3.5594616    2.2259788   -1.0298248
C     2.8487283    0.2889300   -1.9047677
H     3.7764830   -0.2554388   -2.0708175
C     2.2905443   -2.3794800   -0.1161476
H     2.2709437   -2.7941711   -1.1222133
C     1.2195341   -2.3842108    0.8071754
H     0.2270860   -2.8020317    0.6362941
C     1.6734706   -1.7789101    2.0137608
H     1.0806245   -1.6511786    2.9174058
C     3.0205653   -1.3897484    1.8253754
H     3.6655676   -0.9097159    2.5579628
C     3.3981290   -1.7377130    0.5006170
H     4.3834087   -1.5914033    0.0610015
H    -0.3975194    1.0524425    3.5229295
H     0.0257349    0.2764127    1.6346540
56
 Cp2Zr_Cp2WH2_+_PMe3a
Zr    0.4999818    0.7542106   -0.4428205
H     2.7256591    2.0154806   -2.3897872
C     1.7193913    1.6133403   -2.4772564
C     0.5096159    2.3430954   -2.4281932
H     2.1102830   -0.5566998   -2.8557609
H     0.4200717    3.4219092   -2.3190305
C    -0.5680702    1.4371305   -2.6058998
H    -1.6259405    1.6974450   -2.6293015
C    -0.0126443    0.1466431   -2.8262346
H    -0.5725119   -0.7655379   -3.0255499
C     1.3928533    0.2527450   -2.7397669
H     0.7055480   -1.6932832    1.5871283
C    -0.1048940   -1.1064531    1.1603408
C    -0.7571023   -1.3673806   -0.0751869
H    -0.3653081    0.5368138    2.6473949
H    -0.5643629   -2.2145285   -0.7319861
C    -1.7484249   -0.3682778   -0.2636953
H    -2.4427645   -0.3032466   -1.0995577
C    -1.6729624    0.5327439    0.8199781
H    -2.3322659    1.3829617    0.9874593
C    -0.6484156    0.0751664    1.7036666
W     3.5982393   -0.3623492    0.4082519
H     1.9976828   -0.6255258   -0.3154933
H     3.9041990    0.2532435   -1.1368134
H     1.8712715    0.2029322    2.7671694
C     2.5863503    0.6877845    2.1061395
C     2.2758742    1.4155207    0.8873954
H     4.5369082    0.3068715    3.1674473
C     3.5275320    1.9530186    0.4368397
H     3.6731675    2.5500457   -0.4616857
C     4.5910770    1.5154238    1.2720322
H     5.6441349    1.7617792    1.1572912
C     4.0012923    0.7376330    2.3247721
H     2.7083377   -2.9267178   -1.0191762
C     3.5314333   -2.5467665   -0.4165561
C     3.5813623   -2.5480313    1.0127583
H     4.9446910   -1.8027575   -1.9756938
H     2.8733496   -3.0328662    1.6798873
C     4.8323466   -1.9391775    1.3754608
H     5.2241245   -1.8538743    2.3852578
C     5.5198669   -1.5436669    0.1746422
H     6.5099694   -1.1016664    0.1045047
C     4.7079342   -1.9488788   -0.9251205
P    -0.0718706    3.2622255    0.4934465
C     1.2338431    4.5186168    0.2507576
H     2.0783339    4.2764589    0.9110242
H     0.8455504    5.5151773    0.5102457
H     1.5966982    4.5317658   -0.7872109
C    -1.5662560    4.0857418   -0.1728327
H    -1.4676733    4.2377172   -1.2578033
H    -1.7141267    5.0641646    0.3088261
H    -2.4560605    3.4641498    0.0056815
C    -0.3275012    3.3612320    2.2992747
H     0.5374675    2.9094997    2.8082362
H    -1.2398985    2.8227956    2.5935358
H    -0.4233872    4.4132026    2.6075672
56
 Cp2Zr_Cp2WH2_+_PMe3b
Zr    0.6435789    1.3567981   -0.2139694
H     3.0763915    0.6509248   -2.2793677
C     2.0817712    1.0890806   -2.3010570
C     1.7858029    2.4671252   -2.1890254
H     0.7686814   -0.6859458   -2.6801631
H     2.5125654    3.2581671   -2.0222100
C     0.3849023    2.6256193   -2.3756077
H    -0.1651445    3.5635457   -2.3801204
C    -0.1742606    1.3451740   -2.5941818
H    -1.2189900    1.1378726   -2.8106156
C     0.8696426    0.3871251   -2.5241905
H     0.5381774   -1.3854108    1.5500567
C    -0.1366069   -0.6225201    1.1710028
C    -0.8320706   -0.6780746   -0.0585220
H    -0.1852236    0.8713281    2.8413011
H    -0.7544839   -1.4687277   -0.8029449
C    -1.6897438    0.4522070   -0.1204213
H    -2.3987740    0.6816042   -0.9116781
C    -1.5207744    1.1998083    1.0683765
H    -2.0631125    2.1073333    1.3177545
C    -0.5410081    0.5512334    1.8630975
W     2.1127607    3.7580974    1.6652360
H     1.8149260    2.0312483    1.4795217
H     2.9449675    3.6252633    0.1909647
H    -0.6443425    3.1869258    2.5823998
C    -0.0946102    3.8117094    1.8840453
C     0.2229416    3.4993294    0.4920920
H     0.2806804    5.6488920    3.1242867
C     0.8281313    4.6959938   -0.0296049
H     1.2111398    4.8338201   -1.0383155
C     0.9660821    5.6660332    0.9874596
H     1.4223603    6.6482480    0.8799495
C     0.3819220    5.1248307    2.1767497
H     2.4748213    2.5770769    4.4378519
C     2.9609887    3.1959137    3.6888741
C     2.9094412    4.6234620    3.5839276
H     4.2239106    1.7338848    2.5389469
H     2.3273963    5.2847212    4.2196416
C     3.8109888    5.0469417    2.5494587
H     4.0090046    6.0707014    2.2421593
C     4.4491656    3.8895108    2.0396941
H     5.1915315    3.8722990    1.2455280
C     3.9203777    2.7613745    2.7124682
P     2.8587655   -0.1494251    0.4623070
C     4.4853677    0.5932582    0.0435102
H     5.2707364    0.2106683    0.7128289
H     4.4273214    1.6889273    0.1156951
H     4.7569451    0.3232449   -0.9870336
C     3.0024985   -0.6001037    2.2396621
H     4.0582026   -0.7285092    2.5225534
H     2.4877638   -1.5544586    2.4202991
H     2.5412583    0.1723457    2.8729325
C     2.9525030   -1.7843934   -0.3562907
H     3.8366663   -2.3453046   -0.0181362
H     3.0114039   -1.6528066   -1.4472359
H     2.0486615   -2.3689884   -0.1259410
86
 Cp2Zr_Cp2WH2_+_PTol3a
Zr    0.5721624    0.9270573   -0.3657610
H     1.6862775    3.2413941   -2.2967331
C     1.0401186    2.3681745   -2.3875233
C    -0.3745812    2.3715187   -2.2127415
H     2.4369384    0.7234102   -2.9493928
H    -0.9849897    3.2466663   -2.0021341
C    -0.8504110    1.0617047   -2.4399565
H    -1.8922941    0.7486511   -2.4147917
C     0.2659117    0.2351843   -2.7419620
H     0.2347046   -0.8254621   -2.9860548
C     1.4236584    1.0584075   -2.7483712
H     1.4110415   -1.5144033    1.4963446
C     0.4789469   -1.0072828    1.2629070
C    -0.3818469   -1.3118667    0.1725527
H     0.3676661    0.5954088    2.8283997
H    -0.2508757   -2.1256627   -0.5391926
C    -1.4818290   -0.4142873    0.2280809
H    -2.3450051   -0.4173108   -0.4344705
C    -1.2714050    0.4685363    1.3098660
H    -1.9511851    1.2496570    1.6437941
C    -0.0490199    0.1065836    1.9478426
W     3.8788199   -0.0995834   -0.0707467
H     2.2040479   -0.3467773   -0.6241988
H     4.0286499    0.3929992   -1.6749427
H     2.5842538    0.6224114    2.5307242
C     3.1360186    1.0683532    1.7058068
C     2.5555994    1.6846408    0.5337731
H     5.2686342    0.8378020    2.3938650
C     3.6697013    2.1847371   -0.2202054
H     3.6026378    2.7011131   -1.1759102
C     4.9043737    1.8580164    0.4200908
H     5.9002320    2.1325318    0.0814466
C     4.5635655    1.1768624    1.6385108
H     2.7866333   -2.7995034   -1.0646312
C     3.6945973   -2.3677954   -0.6470173
C     3.9820357   -2.2294160    0.7426278
H     4.8119525   -1.7718273   -2.4837366
H     3.4026842   -2.6435743    1.5640867
C     5.2640068   -1.5844807    0.8358661
H     5.8124478   -1.4032365    1.7560365
C     5.7387740   -1.3058848   -0.4932537
H     6.6994366   -0.8807033   -0.7696568
C     4.7569373   -1.8140213   -1.3994733
P    -0.1541462    3.3914645    0.7586469
C    -1.8975687    3.9300938    0.6056781
C    -4.5724839    4.8481768    0.4172957
C    -2.2760080    5.1662508    1.1648532
C    -2.8727931    3.1667373   -0.0443845
C    -4.1921208    3.6218510   -0.1359150
C    -3.5883673    5.6126097    1.0705128
H    -1.5284572    5.7786920    1.6774012
H    -2.6077481    2.2033111   -0.4879152
H    -4.9386818    3.0102075   -0.6479453
H    -3.8621825    6.5745102    1.5111919
C     0.7438484    4.7923953   -0.0194520
C     2.1458615    6.7818254   -1.4997471
C     2.1100192    5.0329235    0.2006021
C     0.0936240    5.5671505   -0.9965499
C     0.7856317    6.5359892   -1.7232953
C     2.7904943    6.0120409   -0.5215705
H     2.6701629    4.4485600    0.9273808
H    -0.9703718    5.4242996   -1.1969677
H     0.2513414    7.1171154   -2.4789581
H     3.8521897    6.1778294   -0.3216495
C     0.0909531    3.4104527    2.5784370
C     0.4132762    3.1097635    5.3921078
C    -1.0187195    3.2258230    3.4232842
C     1.3644810    3.4346258    3.1691763
C     1.5166360    3.2945626    4.5482316
C    -0.8556388    3.0733418    4.7997255
H    -2.0294162    3.2033140    3.0102257
H     2.2611550    3.5406703    2.5619705
H     2.5212163    3.3244887    4.9777153
H    -1.7382987    2.9273080    5.4273329
C     2.8818490    7.8509891   -2.2588187
H     3.9356494    7.5804369   -2.4131849
H     2.8658344    8.8006034   -1.7007253
H     2.4211403    8.0371951   -3.2385156
C    -5.9873781    5.3478000    0.3225430
H    -6.6350295    4.6292085   -0.1963374
H    -6.0290470    6.3030750   -0.2222501
H    -6.4069308    5.5290086    1.3234874
C     0.5808498    2.9830921    6.8810369
H     1.5763175    2.5988803    7.1422897
H    -0.1770904    2.3160041    7.3146925
H     0.4689246    3.9655802    7.3665985
86
 Cp2Zr_Cp2WH2_+_PTol3b
Zr    0.7203386    1.3099344   -0.0892265
H     3.0421508    0.5942459   -2.2299129
C     2.0327933    0.9979978   -2.2363400
C     1.7109282    2.3739955   -2.1537712
H     0.7397276   -0.8171102   -2.4652431
H     2.4269786    3.1857945   -2.0457788
C     0.2998083    2.4954528   -2.2806174
H    -0.2758736    3.4167149   -2.2972958
C    -0.2402211    1.1978471   -2.4176883
H    -1.2896133    0.9662503   -2.5767884
C     0.8273144    0.2635073   -2.3684951
H     0.8492124   -1.1133279    2.0703523
C     0.0968244   -0.5133700    1.5660751
C    -0.5268643   -0.8267747    0.3342745
H    -0.1879600    1.1794281    2.9903738
H    -0.3116575   -1.7006269   -0.2811319
C    -1.5102410    0.1695787    0.0891553
H    -2.2094338    0.1893529   -0.7419886
C    -1.4676676    1.1082871    1.1462036
H    -2.1041749    1.9842963    1.2442525
C    -0.4615051    0.6904144    2.0578613
W     2.0843106    3.9902435    1.5596566
H     2.0351973    2.2334165    1.2992247
H     2.8688847    3.9969731    0.0611379
H    -0.6021744    3.2225155    2.6203018
C    -0.1207883    3.8431528    1.8707772
C     0.1638300    3.4760619    0.4899886
H     0.1483594    5.7728646    2.9958535
C     0.6459010    4.6818532   -0.1230783
H     0.9791020    4.7899660   -1.1527165
C     0.7522906    5.7224312    0.8319406
H     1.1114343    6.7319508    0.6438389
C     0.2603817    5.2056864    2.0747950
H     2.6646535    2.9116801    4.3410327
C     3.0618381    3.5468298    3.5545885
C     2.8765524    4.9626302    3.4110890
H     4.3806462    2.1517226    2.3798160
H     2.2670200    5.5901545    4.0554239
C     3.6923348    5.4281375    2.3228065
H     3.7955462    6.4546613    1.9807021
C     4.4100201    4.3073230    1.8245621
H     5.1177014    4.3193241    0.9989935
C     4.0148929    3.1619883    2.5537045
P     3.0509558   -0.2804603    0.5392078
C     2.7349122   -1.9944865   -0.0283214
C     1.9739159   -4.5668314   -0.9688728
C     2.7929829   -2.3117091   -1.3978792
C     2.3142242   -2.9932362    0.8622899
C     1.9349008   -4.2535558    0.3946560
C     2.4191573   -3.5726078   -1.8553139
H     3.1548807   -1.5741589   -2.1183846
H     2.2915153   -2.7980206    1.9374654
H     1.6084054   -5.0126010    1.1096627
H     2.4806347   -3.7945747   -2.9238334
C     4.6288115    0.1796097   -0.2670925
C     7.0881223    0.9991830   -1.4123103
C     4.8999787    1.5391618   -0.4872171
C     5.5948677   -0.7676825   -0.6403779
C     6.8044569   -0.3575991   -1.2006928
C     6.1137312    1.9385929   -1.0447517
H     4.1457221    2.2884333   -0.2279425
H     5.4013320   -1.8347586   -0.5041209
H     7.5461300   -1.1092471   -1.4822441
H     6.3068819    3.0026004   -1.2090700
C     3.5315250   -0.5135880    2.2946797
C     4.3113829   -0.9024584    4.9933969
C     4.6119044   -1.3544306    2.6183410
C     2.8528709    0.1283540    3.3365225
C     3.2398668   -0.0652206    4.6656524
C     4.9906490   -1.5433098    3.9427250
H     5.1581838   -1.8720062    1.8263616
H     2.0308023    0.8095136    3.1069294
H     2.6954715    0.4444454    5.4654385
H     5.8320698   -2.2020797    4.1716029
C     1.5888959   -5.9306050   -1.4722539
H     2.4838975   -6.5075286   -1.7530790
H     0.9547975   -5.8605302   -2.3677242
H     1.0481775   -6.5033107   -0.7072221
C     8.3826008    1.4297578   -2.0453114
H     9.1962289    0.7307238   -1.8080601
H     8.6770828    2.4345605   -1.7126582
H     8.2854794    1.4610364   -3.1422380
C     4.7358012   -1.1156779    6.4198854
H     5.7731176   -0.7817824    6.5735384
H     4.6977592   -2.1828457    6.6851648
H     4.0921169   -0.5655242    7.1187425
56
 Cp2Zr_Cp2WH2_+_THFa
Zr    0.5709033    0.6213411   -0.2969091
H     2.7704174    1.9648624   -2.2314068
C     1.7858245    1.5139315   -2.3259535
C     0.5428796    2.1852919   -2.3043985
H     2.2853325   -0.6379333   -2.6861364
H     0.4004934    3.2536021   -2.1469864
C    -0.4858596    1.2288755   -2.4870333
H    -1.5550816    1.4301712   -2.5408096
C     0.1335605   -0.0399619   -2.6803230
H    -0.3794378   -0.9785292   -2.8829642
C     1.5287336    0.1359245   -2.5833384
H     0.8633764   -1.7084476    1.8466183
C     0.0293494   -1.2059945    1.3628735
C    -0.5413742   -1.5794403    0.1145005
H    -0.4135702    0.5029550    2.7354135
H    -0.2472331   -2.4374958   -0.4891425
C    -1.6005261   -0.6783538   -0.1653445
H    -2.2585478   -0.7097557   -1.0323533
C    -1.6425033    0.2789262    0.8699922
H    -2.3649453    1.0862252    0.9579582
C    -0.6279635   -0.0449445    1.8189985
W     3.6705469   -0.5739071    0.5010017
H     2.0592689   -0.7702473   -0.2299600
H     3.9996509    0.0397719   -1.0399266
H     1.9633094    0.0519557    2.8733565
C     2.6888026    0.5046891    2.2013803
C     2.3893763    1.2334867    0.9814506
H     4.6325378    0.0808339    3.2577716
C     3.6514782    1.7403671    0.5248604
H     3.8118187    2.3339520   -0.3729972
C     4.7085092    1.2803680    1.3567893
H     5.7662227    1.5033307    1.2373971
C     4.1046694    0.5208524    2.4149292
H     2.7287252   -3.0999506   -0.9533813
C     3.5552544   -2.7477471   -0.3383706
C     3.5880052   -2.7592505    1.0920855
H     5.0077279   -2.0362685   -1.8769064
H     2.8612152   -3.2326909    1.7471980
C     4.8515740   -2.1869238    1.4721555
H     5.2339211   -2.1177483    2.4868139
C     5.5639962   -1.8055516    0.2810990
H     6.5658891   -1.3887915    0.2246225
C     4.7547020   -2.1819300   -0.8299980
O    -0.0687004    2.7656938    0.4547501
C     0.8979520    3.8012472    0.8085733
H     1.4250931    3.4762335    1.7124151
H     1.6240965    3.8781413   -0.0192009
C    -1.3461666    3.3928618    0.1580892
H    -2.0074404    3.2520475    1.0276651
H    -1.7843714    2.8888290   -0.7146016
C    -1.0280637    4.8603590   -0.0548340
H    -0.6502702    5.0361255   -1.0749870
H    -1.9064108    5.4993321    0.1003331
C     0.0794182    5.0684835    0.9732137
H     0.6805042    5.9699627    0.8007038
H    -0.3446699    5.1238330    1.9872541
56
 Cp2Zr_Cp2WH2_+_THFb
Zr    0.6561304    1.4882339   -0.2205463
H     3.2231871    1.3832791   -2.1554399
C     2.1802814    1.6810600   -2.2478273
C     1.6819112    2.9795729   -2.0079598
H     1.1447326   -0.2056466   -2.8797730
H     2.2808663    3.8334137   -1.7014508
C     0.2772884    2.9602380   -2.2241864
H    -0.4021242    3.8052611   -2.1368017
C    -0.0827441    1.6448917   -2.6021923
H    -1.0777847    1.3136192   -2.8874787
C     1.0909037    0.8451348   -2.5998959
H     0.6621801   -1.4399071    1.1599255
C    -0.0819480   -0.6942671    0.8833486
C    -0.7415796   -0.6134722   -0.3615544
H    -0.2182817    0.5642005    2.7296755
H    -0.6183914   -1.2942858   -1.2028891
C    -1.6509499    0.4809296   -0.2963922
H    -2.3551912    0.7827524   -1.0676215
C    -1.5361424    1.0704145    0.9791563
H    -2.1311358    1.9061084    1.3347485
C    -0.5365420    0.3658870    1.7071112
W     1.9722414    3.8503618    1.8097314
H     1.6610667    2.4461993    2.7242508
H     2.2702209    2.6724574    0.5484774
H    -0.7255431    2.8448495    2.7789364
C    -0.3136897    3.6187579    2.1353536
C     0.0291530    3.4751973    0.7424533
H    -0.0473635    5.2545980    3.6327742
C     0.5646539    4.7704207    0.3500595
H     0.8318462    5.0853818   -0.6546065
C     0.6010830    5.6183926    1.5000795
H     0.9278900    6.6554072    1.5199986
C     0.0651734    4.8923251    2.6130258
H     2.9524808    4.7919775    4.5139595
C     3.3019793    4.5725893    3.5089220
C     3.3826241    5.4867963    2.4029465
H     3.9878756    2.4507889    3.6850764
H     3.0969160    6.5346095    2.4300009
C     3.9715358    4.8100419    1.2824767
H     4.2300994    5.2400241    0.3187601
C     4.2843023    3.4898812    1.7258250
H     4.7428792    2.7189991    1.1092603
C     3.8856914    3.3461631    3.0765582
O     2.5385493    0.1486285    0.2501518
C     3.1274894    0.0038404    1.5715227
H     2.3418305   -0.3308746    2.2717625
H     3.4724401    0.9925117    1.8849715
C     4.2087856   -1.0415963    1.3899628
H     4.4927295   -1.5148661    2.3381482
H     5.1075369   -0.5912898    0.9404616
C     2.8465430   -1.0327154   -0.5447407
H     3.5074440   -0.7206664   -1.3676467
H     1.9094569   -1.4244397   -0.9655139
C     3.5331808   -1.9963398    0.4101021
H     2.7892214   -2.6157256    0.9365124
H     4.2270101   -2.6671042   -0.1119701
60
 Cp2Zr_CPhCMe_Cp2WH2_+_insTS
Zr    0.0016615    1.7455514   -0.2526850
H     3.1517754    1.7225183   -0.8062061
C     2.2458472    1.5858791   -1.3921591
C     1.5247819    2.6203252   -2.0591069
H     1.8980373   -0.6154332   -1.2816372
H     1.8045237    3.6702185   -2.0823734
C     0.4406171    2.0242440   -2.7381872
H    -0.2866777    2.5357466   -3.3660281
C     0.4514475    0.6341362   -2.4534044
H    -0.2421991   -0.1019953   -2.8532896
C     1.5876352    0.3641318   -1.6410521
H     1.1814310   -0.8102524    1.1941713
C     0.2198155   -0.3017472    1.1501625
C    -0.8324520   -0.5692448    0.2299319
H     0.3393741    1.1203464    2.8712522
H    -0.8115680   -1.3124710   -0.5662759
C    -1.9112917    0.2882723    0.5405813
H    -2.8765108    0.3250361    0.0404766
C    -1.5339522    1.0863052    1.6539324
H    -2.1625430    1.8369281    2.1301835
C    -0.2331872    0.6992593    2.0476079
W     1.9310550    3.8483861    1.6124956
H     1.5093905    2.2307602    1.0504993
H     2.6432395    3.9923678    0.0902254
H    -0.7677950    3.4287099    2.8011334
C    -0.2313391    4.0733062    2.1094478
C    -0.1302000    3.9004727    0.6708286
H     0.5217813    5.7077570    3.4639619
C     0.5573066    5.0590590    0.1806852
H     0.7997350    5.2520053   -0.8625571
C     0.9461295    5.8916373    1.2614283
H     1.4977013    6.8258233    1.1837800
C     0.4448325    5.2861991    2.4646631
H     2.2927819    2.2186717    4.1546533
C     2.8270544    2.8360291    3.4370688
C     3.0326826    4.2560931    3.5055534
H     3.6469635    1.3321660    1.9887629
H     2.6547557    4.9134184    4.2839329
C     3.8901972    4.6496232    2.4201014
H     4.2742407    5.6462669    2.2203316
C     4.2452137    3.4615702    1.7128938
H     4.8938669    3.4121997    0.8420460
C     3.5928436    2.3664057    2.3246850
C    -2.0286977    2.5752498   -1.3101751
C    -2.0328494    3.5824128   -0.5530878
C    -2.6519382    4.7425856    0.1051184
H    -2.0554921    5.6588463    0.0056254
H    -2.8252014    4.5554649    1.1743563
H    -3.6288911    4.8893569   -0.3845453
C    -2.8010788    2.0372590   -2.4395793
C    -4.3277569    1.1517460   -4.6290612
C    -3.4592975    2.9593146   -3.2763959
C    -2.9131002    0.6676505   -2.7242991
C    -3.6793531    0.2298916   -3.8054027
C    -4.2120827    2.5186806   -4.3627253
H    -3.3661308    4.0281419   -3.0704770
H    -2.4060171   -0.0636321   -2.0936636
H    -3.7657302   -0.8392449   -4.0061168
H    -4.7126442    3.2470214   -5.0030122
H    -4.9197418    0.8065725   -5.4780743
60
 Cp2Zr_CPhCMe_Cp2WH2_+
Zr   -0.1906619    1.2340215   -0.5105525
H     2.6379376    2.5337010   -1.2696992
C     1.9479541    1.8215251   -1.7146897
C     0.8732519    2.1592585   -2.5764681
H     2.6530272   -0.1548576   -0.9294168
H     0.6070491    3.1636032   -2.8991066
C     0.2302880    0.9514694   -2.9589363
H    -0.6302470    0.8626782   -3.6219827
C     0.8801026   -0.1218827   -2.3045522
H     0.6261172   -1.1754873   -2.4066637
C     1.9474613    0.4183646   -1.5307546
H     0.4723024   -1.8606585    0.0181283
C    -0.0508871   -1.0638357    0.5434028
C    -1.4212906   -0.7479575    0.4138282
H     1.5638032   -0.1556570    1.7945397
H    -2.1358665   -1.2758247   -0.2164225
C    -1.7078267    0.3398033    1.2969326
H    -2.6776015    0.8080713    1.4579555
C    -0.5108442    0.6916344    1.9492961
H    -0.3886245    1.4953350    2.6705278
C     0.5261100   -0.1532342    1.4638181
W     1.3674142    4.0432514    1.4843346
H     0.7347744    2.6948774    0.5075467
H     1.8954342    4.5275358   -0.0482178
H    -1.4084247    3.6416559    2.6669461
C    -0.7348336    4.3731583    2.2272201
C    -0.7446780    4.7864293    0.8455355
H     0.3448812    5.2644177    3.9851781
C     0.1272179    5.8984070    0.7067524
H     0.3350378    6.4198109   -0.2248300
C     0.7117158    6.1845493    1.9655412
H     1.4165489    6.9862518    2.1722259
C     0.1600905    5.2592933    2.9145385
H     1.9010692    1.7567339    3.4321910
C     2.3791270    2.5367612    2.8450038
C     2.6841031    3.8734420    3.2738255
H     2.9632392    1.4867717    0.9476673
H     2.4333268    4.2993009    4.2410983
C     3.4532056    4.5265796    2.2503532
H     3.8681892    5.5303463    2.2862165
C     3.6621841    3.5789144    1.2101263
H     4.2142521    3.7581567    0.2907077
C     3.0022912    2.3806831    1.5655527
C    -1.5391121    3.0346840   -0.7096628
C    -1.6467063    4.2869410   -0.2279774
C    -2.6771032    5.3046750   -0.6534264
H    -2.1950653    6.1837703   -1.1136415
H    -3.2314641    5.6784415    0.2224139
H    -3.3953527    4.8846115   -1.3692244
C    -2.2860014    2.4862275   -1.8487349
C    -3.3295983    1.1515491   -4.1215935
C    -2.2351568    3.0828131   -3.1361502
C    -2.8883407    1.2134102   -1.7414196
C    -3.3984244    0.5485006   -2.8736995
C    -2.7629886    2.4369354   -4.2427893
H    -1.7689485    4.0665461   -3.2380926
H    -3.0765926    0.8016715   -0.7506219
H    -3.8765315   -0.4263836   -2.7585296
H    -2.7344673    2.9246088   -5.2193062
H    -3.7328671    0.6476000   -5.0012421
62
 Cp2Zr_CtBuCMe_Cp2WH2_+_insTS
Zr    0.0788462    1.7561909   -0.3323305
H     3.2210247    1.3534865   -0.7315195
C     2.3460001    1.4238709   -1.3755153
C     1.8341112    2.6256166   -1.9513215
H     1.6907975   -0.6984827   -1.5928520
H     2.2602080    3.6155055   -1.8212004
C     0.7191217    2.2943527   -2.7371079
H     0.1167363    2.9978091   -3.3060750
C     0.5105972    0.8882792   -2.6395980
H    -0.2512618    0.3110152   -3.1594079
C     1.5477905    0.3539314   -1.8312263
H     1.3529229   -0.8375537    0.9560362
C     0.3865957   -0.3366891    0.9865797
C    -0.7126378   -0.5713139    0.1107350
H     0.5901359    1.0132826    2.7568769
H    -0.7370548   -1.2798015   -0.7163054
C    -1.7752088    0.2637937    0.5192051
H    -2.7644251    0.3138399    0.0777161
C    -1.3417100    1.0210295    1.6372000
H    -1.9519501    1.7379422    2.1823428
C    -0.0194409    0.6245073    1.9449124
W     1.9271760    3.8806181    1.6337559
H     1.5662041    2.2847880    0.9833331
H     2.7648760    4.0332514    0.1808215
H    -0.8379044    3.4911379    2.6860376
C    -0.2659395    4.1183567    2.0075512
C    -0.1052168    3.9165632    0.5820150
H     0.4272887    5.7770645    3.3631290
C     0.6300920    5.0493501    0.1025547
H     0.9240203    5.2131201   -0.9327867
C     0.9753620    5.9062863    1.1824861
H     1.5324540    6.8371412    1.1090108
C     0.4008117    5.3345361    2.3704218
H     2.0669931    2.2806119    4.2235515
C     2.6664098    2.8735001    3.5371790
C     2.8917729    4.2912315    3.5983331
H     3.5549301    1.3305436    2.1760453
H     2.4716345    4.9661034    4.3390602
C     3.8317570    4.6527469    2.5718699
H     4.2528882    5.6374145    2.3888904
C     4.2111949    3.4448215    1.9086306
H     4.9196036    3.3673120    1.0881649
C     3.4989317    2.3711520    2.4925686
C    -1.9809992    2.5391503   -1.3543306
C    -1.9551400    3.5705081   -0.6198848
C    -2.9577996    2.0397485   -2.4319126
C    -2.5562903    4.7866877   -0.0377267
H    -1.9490833    5.6844776   -0.2119742
H    -2.7185247    4.6825814    1.0435050
H    -3.5354558    4.9155258   -0.5244880
C    -3.1791499    0.5230608   -2.4411284
H    -2.2371867   -0.0424655   -2.3915454
H    -3.6926372    0.2488139   -3.3751804
H    -3.8280969    0.1959459   -1.6154896
C    -2.4409613    2.4682881   -3.8154362
H    -1.5843281    1.8664972   -4.1490386
H    -2.1604069    3.5328546   -3.8277506
H    -3.2482555    2.3204995   -4.5494240
C    -4.3144743    2.7220793   -2.2023847
H    -4.2458411    3.8075479   -2.3714881
H    -4.6851999    2.5423210   -1.1813097
H    -5.0547077    2.3206147   -2.9117809
62
 Cp2Zr_CtBuCMe_Cp2WH2_+_v
Zr   -0.3012732    2.7802096   -1.4071469
H     2.2244802    4.5317684   -2.2352994
C     1.7848105    3.5853888   -2.5454058
C     0.7817653    3.4180736   -3.5418812
H     2.8221084    2.1000859   -1.2404032
H     0.3366323    4.2097825   -4.1420672
C     0.5199186    2.0277479   -3.6660705
H    -0.1727313    1.5615184   -4.3618260
C     1.3078351    1.3494381   -2.7124436
H     1.3258160    0.2749041   -2.5444939
C     2.1004069    2.3137482   -2.0266014
H     1.1515739    5.1373845    0.1139451
C     0.1235761    4.8825026   -0.1403407
C    -0.7868236    4.1622886    0.6775376
H    -0.1615088    5.8592717   -2.1396390
H    -0.5685935    3.7386606    1.6553507
C    -2.0155142    4.0634790   -0.0109254
H    -2.9167571    3.5579382    0.3334437
C    -1.8827258    4.7508369   -1.2443199
H    -2.6715293    4.8993855   -1.9753858
C    -0.5650208    5.2604955   -1.3247821
H    -1.3788752   -0.6622912    2.8852722
C    -1.2189160   -0.4871364    1.8248436
C    -0.5841219   -1.3961919    0.9062523
H    -0.1300779   -2.3556395    1.1422278
C    -0.6827101   -0.8274794   -0.3838918
H    -0.3201559   -1.2754997   -1.3074078
C    -1.3699731    0.4271115   -0.3093707
C    -1.6885896    0.6512097    1.0880065
W     0.5645187    0.5659470    1.0441701
H     1.5027043    0.0574911   -0.2571104
H     2.5046613    2.9255642    1.3878045
C     2.2589557    1.9689342    1.8469539
C     2.8523968    0.7269181    1.5228812
H     0.6923902    2.5393130    3.3569800
H     3.6400772    0.5652913    0.7913500
C     2.2310892   -0.2865285    2.3143911
H     2.5054183   -1.3379945    2.3279988
C     1.2660711    0.3631113    3.1561394
H     0.6801424   -0.1167762    3.9352330
C     1.2619309    1.7645824    2.8500109
H     0.5452570    2.0936607    0.2486615
H    -2.3189725    1.4524120    1.4668516
C    -2.1039362    1.9026214   -2.3519158
C    -2.2617190    0.8755749   -1.4894585
C    -3.3821017   -0.1635542   -1.4766817
H    -3.0217081   -1.1134366   -1.9053954
H    -4.2644756    0.1547606   -2.0376177
H    -3.6891058   -0.3742556   -0.4407659
C    -3.0457479    2.2138567   -3.5236639
C    -3.2261718    0.9928651   -4.4460426
H    -2.2477416    0.6079987   -4.7778590
H    -3.7851415    1.2959275   -5.3454806
H    -3.7728729    0.1636383   -3.9820202
C    -2.4961111    3.3317991   -4.4293924
H    -1.6370057    2.9917761   -5.0263196
H    -2.1885453    4.2247896   -3.8659479
H    -3.2773011    3.6379138   -5.1420689
C    -4.4104368    2.6958740   -2.9954604
H    -4.8973792    1.9689093   -2.3319285
H    -5.0878928    2.8878477   -3.8423943
H    -4.3102724    3.6371758   -2.4330794
45
 Cp2Zr_H2_Cp2WH2_+_sbmTS
Zr    0.1060251    1.8162938   -0.2160174
H     3.1732991    1.7540885   -1.0338636
C     2.2163346    1.6841695   -1.5472090
C     1.4756462    2.7798281   -2.0715869
H     1.7946378   -0.5107394   -1.5380818
H     1.7910251    3.8199353   -2.0539761
C     0.3050488    2.2643967   -2.6827427
H    -0.4540113    2.8415966   -3.2077583
C     0.2945539    0.8592917   -2.4957757
H    -0.4701156    0.1749143   -2.8593426
C     1.4893028    0.4997822   -1.8061085
H     0.9573566   -0.7945483    1.3655224
C     0.0400356   -0.2386335    1.1757302
C    -0.8683462   -0.4607401    0.1055331
H    -0.0404026    1.1809855    2.9028779
H    -0.7582192   -1.2050107   -0.6811811
C    -1.9345689    0.4574863    0.2335155
H    -2.7997084    0.5352350   -0.4228018
C    -1.7056417    1.2313317    1.4120898
H    -2.3668059    2.0078448    1.7942454
C    -0.5009570    0.7872280    1.9987908
W     1.9487362    3.8475471    1.7028121
H     1.5544845    2.2103199    1.1368402
H     2.6822034    3.9802627    0.1883566
H    -0.8299980    3.4722853    2.7643966
C    -0.2273735    4.1226714    2.1371802
C    -0.0507321    4.0212113    0.6977110
H     0.5071936    5.6686581    3.5936073
C     0.6662837    5.1910129    0.2853934
H     0.9580597    5.4323928   -0.7339832
C     1.0233515    5.9503041    1.4239362
H     1.5984585    6.8736321    1.4204860
C     0.4624592    5.2967460    2.5729039
H     2.2659846    2.1745974    4.2201525
C     2.8112751    2.8076564    3.5252446
C     3.0138172    4.2255898    3.6246531
H     3.6697980    1.3355059    2.0646713
H     2.6199745    4.8682035    4.4074350
C     3.8920057    4.6415231    2.5641015
H     4.2738462    5.6440635    2.3898637
C     4.2656809    3.4704947    1.8422777
H     4.9325397    3.4396337    0.9845663
C     3.6012937    2.3625283    2.4177441
H    -1.0620411    3.4086850   -0.3099667
H    -1.4587901    2.7897388   -0.8962427
45
 Cp2Zr_H2_Cp2WH2_+
Zr    0.0819763    1.8611075   -0.2062412
H     3.1535509    1.6890025   -0.9977219
C     2.2000986    1.6617972   -1.5214906
C     1.5162326    2.7936027   -2.0512839
H     1.6898392   -0.5129911   -1.5438043
H     1.8741599    3.8189763   -2.0159030
C     0.3375860    2.3334514   -2.6806461
H    -0.3877458    2.9512093   -3.2088638
C     0.2577900    0.9265551   -2.5020879
H    -0.5255711    0.2759852   -2.8885128
C     1.4293289    0.5114892   -1.8054553
H     1.0148762   -0.7379774    1.3565594
C     0.0810487   -0.2040143    1.1842045
C    -0.8439664   -0.4513561    0.1370396
H     0.0110590    1.2245613    2.9052653
H    -0.7362197   -1.1947952   -0.6509245
C    -1.9231619    0.4482918    0.2822134
H    -2.8077529    0.4942906   -0.3520990
C    -1.6865006    1.2361434    1.4518998
H    -2.3509032    2.0036473    1.8461616
C    -0.4626137    0.8166074    2.0146122
W     1.9807981    3.8436848    1.7101143
H     1.5802100    2.2120531    1.0987375
H     2.7396913    3.9877247    0.2072375
H    -0.7851730    3.4738315    2.7811279
C    -0.1963008    4.1204804    2.1360334
C    -0.0247743    3.9861109    0.6972597
H     0.5300633    5.6897213    3.5753077
C     0.6937135    5.1544245    0.2771611
H     0.9982791    5.3830737   -0.7416243
C     1.0530606    5.9363909    1.4031215
H     1.6236438    6.8624101    1.3857556
C     0.4885038    5.3017454    2.5603378
H     2.2746327    2.1439474    4.2158741
C     2.8191676    2.7917667    3.5340220
C     3.0049859    4.2114189    3.6532879
H     3.7219448    1.3484360    2.0702416
H     2.5908929    4.8398874    4.4369737
C     3.9016547    4.6492804    2.6164157
H     4.2767875    5.6575777    2.4621536
C     4.3020862    3.4913197    1.8893071
H     4.9853276    3.4776243    1.0441516
C     3.6361250    2.3698326    2.4361879
H    -1.5078480    3.2217594   -0.6793501
H    -1.7475830    2.6199142   -1.1267563
47
 Cp2ZrH2_Cp2WH3_+_flpTS
W     0.5104494   -3.4942203    0.4428445
H     1.5022893   -4.9748658   -2.0014012
C     0.6321192   -4.4371340   -1.6453217
C     0.4178990   -3.0305065   -1.8195214
H    -0.6847982   -6.0423070   -0.7846913
H     1.1161622   -2.3481558   -2.2969948
C    -0.8501906   -2.7229762   -1.2725388
H    -1.3116880   -1.7379912   -1.2460393
C    -1.4253475   -3.9303229   -0.7601087
H    -2.3981407   -4.0226349   -0.2812179
C    -0.5220891   -4.9930859   -1.0183995
H     2.4519919   -2.9536101    2.6608546
C     1.4030743   -2.7778611    2.4331262
C     0.3300299   -3.6490977    2.7719252
H     1.4178385   -0.7702125    1.4063713
H     0.4178621   -4.5871339    3.3141608
C    -0.8677728   -3.0804795    2.2646637
H    -1.8626974   -3.5129239    2.3476306
C    -0.5397829   -1.8330301    1.6499392
H    -1.2481947   -1.1446142    1.1942403
C     0.8632238   -1.6384404    1.7526207
H     1.9680905   -2.8046105   -0.1072619
H     2.1010273   -4.4091659    0.8403390
H     0.6212672   -5.0719006    0.9993070
Zr    4.0405343   -4.2597901   -0.1849572
H     3.1976095   -4.7618522    1.4280922
H     3.3003691   -3.4499051   -1.6849449
H     4.8362801   -3.0385451    2.6918642
C     5.0755756   -2.8714902    1.6434960
C     4.4368186   -1.9599682    0.7596895
H     6.8147634   -4.2339486    1.3364604
H     3.6171950   -1.2899807    1.0114582
C     5.1066881   -2.0047459   -0.4919496
H     4.8756193   -1.4008773   -1.3651568
C     6.1420160   -2.9639724   -0.3894912
H     6.8482566   -3.2257138   -1.1752268
C     6.1215522   -3.5011693    0.9296132
H     4.0860548   -7.1832089    1.1239828
C     4.2433074   -6.7416062    0.1429579
C     5.4734690   -6.2884366   -0.3826793
H     2.1979245   -6.8217562   -0.7525615
H     6.4350116   -6.3236295    0.1248233
C     5.2428219   -5.8061856   -1.7022699
H     5.9939614   -5.4106352   -2.3832544
C     3.8702943   -5.9905463   -2.0020369
H     3.3991190   -5.7576167   -2.9546945
C     3.2471356   -6.5441387   -0.8537416
47
 Cp2ZrH2_Cp2WH3_+
W     0.2609347   -3.6800447    0.4648733
H     1.0722132   -4.8962018   -2.1542663
C     0.3386691   -4.1925505   -1.7677253
C     0.5465121   -2.7825177   -1.6529836
H    -1.4643468   -5.4623273   -1.3350549
H     1.4594469   -2.2666323   -1.9425320
C    -0.6251618   -2.2168705   -1.0876671
H    -0.7861064   -1.1627949   -0.8695388
C    -1.5728260   -3.2709102   -0.8775852
H    -2.5782219   -3.1581005   -0.4767948
C    -0.9876465   -4.4854532   -1.3247110
H     1.7450877   -4.7813846    2.8268648
C     0.9824258   -4.0367086    2.6141255
C    -0.4345139   -4.2284774    2.6140193
H     2.2369943   -2.2208039    2.2649637
H    -0.9534789   -5.1516283    2.8585727
C    -1.0378010   -2.9963605    2.2509823
H    -2.1059336   -2.8109171    2.1576004
C     0.0023531   -2.0304809    2.0582803
H    -0.1382721   -0.9836748    1.7965155
C     1.2465622   -2.6683022    2.3077967
H     1.8397129   -3.1726603    0.1731570
H     1.4747614   -4.8561037    0.3298213
H    -0.1303861   -5.2992392    0.6091789
Zr    4.2352316   -4.2271055   -0.1659814
H     3.6063475   -4.3033705    1.5892810
H     3.1558155   -3.9229441   -1.6586631
H     4.9066632   -2.1030110    2.1526269
C     5.1009430   -2.2210907    1.0891375
C     4.3119992   -1.7136717    0.0233501
H     7.0049782   -3.3898072    1.0755656
H     3.3987872   -1.1254857    0.1235640
C     4.9502735   -2.0440989   -1.2026511
H     4.6097013   -1.7695881   -2.1979677
C     6.1139395   -2.7855573   -0.8962952
H     6.8333921   -3.1695658   -1.6166445
C     6.2046173   -2.9027880    0.5219994
H     4.4334334   -6.8072592    1.7236583
C     4.5959166   -6.5676163    0.6760771
C     5.8072351   -6.1132281    0.1026595
H     2.6025478   -6.9965155   -0.2486149
H     6.7445557   -5.9553305    0.6326450
C     5.5985709   -5.9484659   -1.2984605
H     6.3480172   -5.6452046   -2.0267473
C     4.2593603   -6.3036508   -1.5868864
H     3.7979328   -6.3069903   -2.5712685
C     3.6337629   -6.6635091   -0.3642764
23
 Cp2ZrH2
Zr   -0.1620468    1.2882156   -0.5587915
H     1.5513718    1.2641087    0.1729737
H    -1.0548310    2.8429443   -0.0524823
H     2.4814677    1.2384325   -2.3429196
C     1.4252269    1.4372599   -2.5061826
C     0.7918331    2.7018984   -2.4112808
H     0.5965677   -0.5878753   -2.9753491
H     1.2761622    3.6394276   -2.1420156
C    -0.5857751    2.5354264   -2.7045963
H    -1.3345164    3.3238411   -2.7153295
C    -0.8140725    1.1592175   -2.9490077
H    -1.7679778    0.7050620   -3.2118528
C     0.4315752    0.4774935   -2.8232825
H     0.8236058   -1.1095178    1.2981449
C    -0.1342041   -0.7040324    0.9809089
C    -0.8530538   -1.0656364   -0.1844764
H    -0.5639436    0.8210748    2.5593870
H    -0.5592487   -1.8235923   -0.9086914
C    -2.0456813   -0.2859336   -0.2254275
H    -2.8235732   -0.3453157   -0.9848608
C    -2.0607974    0.5504907    0.9189794
H    -2.8355787    1.2667058    1.1807872
C    -0.8705099    0.3073047    1.6493655
47
 Cp2ZrH_H2_Cp2WH2_+
W     0.4601731   -3.4338221    0.3782470
H     1.5792620   -4.4324022   -2.2537759
C     0.6397076   -4.1032646   -1.8217734
C     0.2080718   -2.7352237   -1.7522987
H    -0.3125739   -6.0182270   -1.1498901
H     0.7123624   -1.8812955   -2.1950222
C    -1.0765245   -2.7565803   -1.1223570
H    -1.7183939   -1.8940997   -0.9663298
C    -1.4107851   -4.1122946   -0.7916473
H    -2.3223127   -4.4562582   -0.3084040
C    -0.3555653   -4.9363970   -1.2512953
H     2.4908869   -2.5226456    2.4978381
C     1.4208881   -2.5404776    2.3104266
C     0.5328020   -3.5574443    2.7346795
H     1.0838936   -0.5901184    1.2366255
H     0.8001422   -4.4542574    3.2886555
C    -0.7734499   -3.2212239    2.2884207
H    -1.6789734   -3.7881492    2.4882648
C    -0.6798790   -1.9575830    1.6118822
H    -1.5207561   -1.3843282    1.2329156
C     0.6919363   -1.5356850    1.6012716
H     2.1703532   -3.2553614    0.0004219
H     2.7546976   -4.7800955    1.6747057
H     0.8186869   -5.0289201    0.8532211
Zr    4.0086255   -4.2618907   -0.1378485
H     3.4697675   -4.8404594    1.9740050
H     3.4744745   -3.4611409   -1.6764152
H     4.8203105   -2.8577948    2.6551553
C     5.0915734   -2.7978385    1.6008305
C     4.5141458   -1.9358945    0.6309219
H     6.7592026   -4.2803215    1.4565982
H     3.7069113   -1.2240590    0.7957208
C     5.2046490   -2.1283328   -0.5961409
H     5.0358117   -1.5768051   -1.5165604
C     6.1835289   -3.1337378   -0.3865400
H     6.8989763   -3.4884995   -1.1251661
C     6.1104699   -3.5535062    0.9716724
H     3.6992912   -7.2330781    1.0547557
C     3.9774606   -6.7662101    0.1109890
C     5.2852716   -6.4074292   -0.2847013
H     2.0121162   -6.6065401   -0.9458787
H     6.1927252   -6.5523892    0.2983901
C     5.2096883   -5.8605939   -1.5963026
H     6.0495873   -5.5251542   -2.2009371
C     3.8544365   -5.8970996   -2.0142818
H     3.4855197   -5.6002581   -2.9931826
C     3.0858065   -6.4318125   -0.9458656
45
 Cp2ZrH_H_Cp2WH_+
Zr    0.1270794    1.7401741   -0.2930904
H     3.2577356    1.8160716   -0.8441291
C     2.3535179    1.6387751   -1.4229160
C     1.5936650    2.6296810   -2.1025108
H     2.0683375   -0.5713471   -1.2417435
H     1.8233255    3.6931368   -2.1417502
C     0.5122361    1.9858321   -2.7561248
H    -0.2284374    2.4606444   -3.3940090
C     0.5772907    0.6058715   -2.4406508
H    -0.1045053   -0.1591235   -2.8059962
C     1.7244588    0.3893817   -1.6217419
H     0.7818653   -0.9151464    1.2770165
C    -0.0902072   -0.2931523    1.0812501
C    -1.0016758   -0.4422957   -0.0044207
H    -0.1171844    1.0962806    2.8347657
H    -0.9380103   -1.1929800   -0.7891572
C    -2.0184359    0.5294810    0.1322705
H    -2.8701328    0.6713207   -0.5284183
C    -1.7482748    1.2756694    1.3148588
H    -2.3653417    2.0869434    1.7000304
C    -0.5789289    0.7485496    1.9120859
W     1.8329375    3.9295153    1.7159016
H     1.2732911    2.3450644    1.2851753
H     2.3677062    4.0722923    0.1258265
H    -0.8907486    3.5823004    2.9691375
C    -0.2886007    4.2524762    2.3625425
C    -0.2584051    4.3212334    0.9182645
H     0.6580454    5.6234234    3.8656610
C     0.4976861    5.4658676    0.5245131
H     0.6864721    5.7796388   -0.4992920
C     0.9855549    6.0896328    1.6909772
H     1.6155697    6.9760453    1.7185348
C     0.5003436    5.3528194    2.8248754
H     2.3785840    2.1789139    4.1264216
C     2.8725580    2.8046794    3.3880288
C     3.1608472    4.2045840    3.4975685
H     3.4563494    1.3362897    1.7931725
H     2.8996089    4.8427625    4.3376207
C     3.9124752    4.6098572    2.3429437
H     4.3114955    5.6007171    2.1413221
C     4.1283970    3.4485400    1.5465626
H     4.6775931    3.4182553    0.6086908
C     3.4879202    2.3551836    2.1747879
H    -0.9011326    3.7582791    0.2092566
H    -1.2599254    2.5778607   -1.1381122
22
 Cp2ZrH+
Zr   -0.1707864    1.3063470   -0.5566910
H    -1.3426698    2.6543488   -0.2888775
H     2.4782022    1.1981135   -2.3059344
C     1.4189144    1.4121945   -2.4558205
C     0.7995555    2.6892072   -2.3552490
H     0.5816320   -0.5982245   -2.9624665
H     1.3002064    3.6301225   -2.1242863
C    -0.5814880    2.5386949   -2.6599546
H    -1.3162006    3.3380343   -2.7134213
C    -0.8194107    1.1595406   -2.9049388
H    -1.7728700    0.7174958   -3.1896251
C     0.4215081    0.4641330   -2.7873549
H     0.8632786   -1.1148283    1.2088287
C    -0.0927219   -0.6789332    0.9155162
C    -0.8520830   -1.0383371   -0.2226253
H    -0.4903137    0.8154684    2.5460126
H    -0.5924916   -1.8071092   -0.9482627
C    -2.0351494   -0.2425713   -0.2291865
H    -2.8407027   -0.3016242   -0.9594904
C    -2.0175373    0.5910218    0.9220267
H    -2.8002465    1.2812276    1.2261301
C    -0.8016258    0.3406779    1.6146706
48
 Cp2Zr_MeH_Cp2WH2_+_sbmTS
Zr    0.1180322    1.7655562   -0.2331886
H     3.2372103    1.6423432   -0.8714713
C     2.3121137    1.5697794   -1.4399102
C     1.6202061    2.6596087   -2.0401466
H     1.8605151   -0.6153354   -1.3904486
H     1.9468790    3.6966340   -2.0327491
C     0.4835478    2.1407855   -2.7029366
H    -0.2357091    2.7147716   -3.2830070
C     0.4356126    0.7437041   -2.4721526
H    -0.3184345    0.0572047   -2.8552869
C     1.5854608    0.3897245   -1.7065334
H     1.1893639   -0.7258057    1.3899240
C     0.2270040   -0.2427703    1.2247158
C    -0.7070548   -0.5611526    0.2003734
H     0.1186433    1.2236688    2.9086116
H    -0.5812510   -1.3228249   -0.5672049
C    -1.8253797    0.2862161    0.3484589
H    -2.7161245    0.2880196   -0.2768023
C    -1.6015996    1.1160636    1.4860714
H    -2.2946124    1.8640371    1.8690149
C    -0.3497694    0.7688540    2.0383185
W     1.9811672    3.8282232    1.6946234
H     1.5869322    2.2220312    1.0677741
H     2.7394878    3.9683487    0.1939404
H    -0.8180983    3.4960053    2.7420732
C    -0.1984730    4.1317103    2.1157925
C    -0.0278718    4.0235343    0.6794855
H     0.5595402    5.6767188    3.5612497
C     0.7182547    5.1693102    0.2568101
H     1.0065184    5.3940372   -0.7677993
C     1.0914999    5.9307459    1.3901415
H     1.6784473    6.8462327    1.3784569
C     0.5129669    5.2969350    2.5436542
H     2.2268670    2.1332520    4.2079610
C     2.7942073    2.7575246    3.5225724
C     3.0255818    4.1709287    3.6324100
H     3.6379620    1.2740052    2.0661496
H     2.6354679    4.8171037    4.4141084
C     3.9269544    4.5731358    2.5861980
H     4.3341694    5.5673994    2.4227840
C     4.2835318    3.3972600    1.8623478
H     4.9605636    3.3560963    1.0130217
C     3.5889489    2.3007228    2.4246120
H    -0.9178026    3.4587034   -0.1950136
H    -1.8264717    3.8093179   -1.7684589
C    -1.8957474    2.9246443   -1.1161054
H    -2.1002685    2.0572236   -1.7610445
H    -2.7559889    3.0547673   -0.4413950
48
 Cp2Zr_MeH_Cp2WH2_+
Zr    0.2505917    1.7768270   -0.1368282
H     3.3044323    1.4321861   -0.9786505
C     2.3438800    1.4859799   -1.4878874
C     1.7322310    2.6767658   -1.9730644
H     1.6909948   -0.6475503   -1.5797187
H     2.1586853    3.6734143   -1.9055335
C     0.5092911    2.3233226   -2.5819370
H    -0.1890220    3.0125222   -3.0553810
C     0.3396404    0.9170931   -2.4538676
H    -0.4958117    0.3322109   -2.8376214
C     1.4942561    0.4002619   -1.8001315
H     1.2034461   -0.7403701    1.5536264
C     0.2609024   -0.2387833    1.3363126
C    -0.6289993   -0.5500376    0.2771293
H     0.1189497    1.2620933    2.9880881
H    -0.4867339   -1.3239360   -0.4751866
C    -1.7281392    0.3345060    0.3529236
H    -2.5894522    0.3396728   -0.3127995
C    -1.5427611    1.1738803    1.4935892
H    -2.2303476    1.9474373    1.8335986
C    -0.3246637    0.8058989    2.1057279
W     2.1211699    3.7931795    1.7531292
H     1.7727814    2.1532872    1.1107618
H     2.9342039    3.9165400    0.2774636
H    -0.6742829    3.4600275    2.7745057
C    -0.0715522    4.0843942    2.1199162
C     0.1222542    3.9023696    0.6901695
H     0.6275384    5.6961629    3.5254667
C     0.8612112    5.0522087    0.2518049
H     1.1850830    5.2489477   -0.7676511
C     1.2029915    5.8702320    1.3589087
H     1.7734833    6.7956669    1.3230692
C     0.6081226    5.2757518    2.5228646
H     2.3366293    2.1283621    4.2905823
C     2.8978680    2.7728518    3.6192621
C     3.0662857    4.1961689    3.7264146
H     3.8690400    1.3211626    2.2084837
H     2.6179838    4.8298631    4.4864701
C     3.9985499    4.6293958    2.7192354
H     4.3697022    5.6391852    2.5655800
C     4.4367415    3.4665119    2.0234179
H     5.1506234    3.4480423    1.2043409
C     3.7606120    2.3456611    2.5593437
H    -1.7307959    3.1507212   -0.8079782
H    -2.7088576    3.7950882   -2.1354564
C    -2.5827602    2.9210466   -1.4837892
H    -2.4049380    2.0267855   -2.0945216
H    -3.4780588    2.7819907   -0.8641828
48
 Cp2ZrMe_H_Cp2WH_+
Zr    0.2251788    1.7221759   -0.3230303
H     3.4212747    1.1459083   -0.5015885
C     2.5591282    1.1616421   -1.1639015
C     2.1156068    2.2523369   -1.9605340
H     1.8308059   -0.9385883   -0.9974114
H     2.5446793    3.2519793   -1.9951636
C     1.0177866    1.8097339   -2.7313581
H     0.4643834    2.4038463   -3.4539751
C     0.7639483    0.4568301   -2.3982564
H    -0.0123511   -0.1699279   -2.8339974
C     1.7286856    0.0530146   -1.4344237
H     0.3663964   -0.6668251    1.7664093
C    -0.4159326   -0.1576845    1.2045108
C    -0.9051604   -0.5282621   -0.0701598
H    -1.0765079    1.4442472    2.6203097
H    -0.5553214   -1.3664477   -0.6689446
C    -1.9155455    0.3885052   -0.4419963
H    -2.4811285    0.3828837   -1.3724059
C    -2.1025622    1.2911070    0.6392942
H    -2.8438319    2.0880142    0.6696461
C    -1.1831685    0.9554211    1.6539685
W     1.5903442    3.8916579    1.7729022
H     1.0297075    2.2471950    1.6802569
H     1.3815066    3.8119896    0.0676956
H    -0.4446839    3.4421370    3.9633233
C    -0.1463521    4.1462451    3.1917556
C    -0.6457557    4.2205467    1.8437356
H     1.2249290    5.5447011    4.2712570
C    -0.1281429    5.3958907    1.2159192
H    -0.3253994    5.7110279    0.1940551
C     0.7148331    6.0388140    2.1411265
H     1.2907865    6.9436488    1.9563188
C     0.7010378    5.2798382    3.3562921
H     3.1076584    2.6234067    4.0680148
C     3.2642655    3.1232715    3.1162464
C     3.4392985    4.5288857    2.8942829
H     3.4025167    1.4138273    1.6892701
H     3.4307790    5.2979031    3.6618675
C     3.6933207    4.7528533    1.5008609
H     3.9068989    5.7037924    1.0199554
C     3.7213735    3.4779470    0.8754134
H     3.9076780    3.3096943   -0.1811388
C     3.4585012    2.4868399    1.8550903
H    -1.3780649    3.5567991    1.3995720
C    -1.0579461    3.2612302   -1.3860256
H    -0.4118210    4.0474222   -1.8178466
H    -1.7934750    3.7461976   -0.7203028
H    -1.6371582    2.8263275   -2.2198895
67
 Cp2Zr_OCPh2_Cp2WH2_+_insTS
Zr   -0.0013559    1.8196881   -0.1271539
H     3.1425042    1.6752831   -0.7610278
C     2.2217241    1.4110822   -1.2738461
C     1.4664926    2.2726354   -2.1211092
H     1.9013902   -0.7088336   -0.6571077
H     1.7126045    3.3061861   -2.3621181
C     0.3773479    1.5222595   -2.6266485
H    -0.4006902    1.8746629   -3.2995967
C     0.4099640    0.2389976   -2.0447988
H    -0.2934735   -0.5655441   -2.2478230
C     1.5669808    0.1655330   -1.2122008
H     1.0159658   -0.6016053    1.6915886
C     0.0815089   -0.0625838    1.5433523
C    -0.9434238   -0.3947302    0.6140372
H     0.1964539    1.5431596    3.0870822
H    -0.9312657   -1.2349952   -0.0764674
C    -1.9902722    0.5397350    0.7641224
H    -2.9082128    0.5703530    0.1817243
C    -1.6279478    1.4462248    1.7961976
H    -2.2423892    2.2677671    2.1611699
C    -0.3599482    1.0564593    2.2889077
W     2.0629152    3.9254871    1.4767255
H     1.4746757    2.3200481    1.1595782
H     2.6027946    3.9361821   -0.1204409
H    -0.6384980    3.7657448    2.7780701
C    -0.0301951    4.3442226    2.0882395
C    -0.0455877    4.2404520    0.6297920
H     0.9465887    5.8396719    3.4569591
C     0.7594839    5.3360827    0.1554697
H     0.9544783    5.5569109   -0.8927694
C     1.2671493    6.0789022    1.2414351
H     1.9154477    6.9499057    1.1685058
C     0.7768243    5.4719137    2.4475859
H     2.5580515    2.4076281    4.0593084
C     3.0707453    2.9348404    3.2588840
C     3.4066596    4.3284862    3.2215844
H     3.5927073    1.2871579    1.8274286
H     3.1741594    5.0585972    3.9921564
C     4.1654558    4.5837830    2.0289198
H     4.6009764    5.5322686    1.7255406
C     4.3379072    3.3357106    1.3590401
H     4.8807075    3.1860163    0.4289220
C     3.6646798    2.3387401    2.1006200
O    -1.5957264    2.7806940   -1.1037113
C    -1.7207427    3.9781724   -0.5653614
C    -2.8636348    4.1094288    0.4158501
C    -5.1293263    4.2123285    2.0764542
C    -3.9618063    3.2667222    0.1806761
C    -2.9281933    5.0279630    1.4740342
C    -4.0501802    5.0710937    2.3029151
C    -5.0868246    3.3187783    1.0044834
H    -3.9249714    2.5785374   -0.6650123
H    -2.0930771    5.7033954    1.6658926
H    -4.0813567    5.7819897    3.1304122
H    -5.9336502    2.6595035    0.8056764
H    -6.0043906    4.2484724    2.7276655
C    -1.5159631    5.1298078   -1.5179732
C    -1.0655183    7.2173837   -3.3476549
C    -1.9197148    6.4401781   -1.2174539
C    -0.9159714    4.8766741   -2.7592567
C    -0.6883528    5.9109521   -3.6671625
C    -1.6893761    7.4744925   -2.1241649
H    -2.4265023    6.6631083   -0.2796655
H    -0.6430732    3.8551543   -3.0115571
H    -0.2256088    5.6933344   -4.6313294
H    -2.0114556    8.4873052   -1.8765411
H    -0.8906671    8.0290441   -4.0560546
17
 DMPy
N    -0.1716953   -2.4305594   -0.9651811
C     0.0535422   -2.4306645    1.8123107
C    -0.1304873   -3.5715523   -0.2724518
C    -0.1006504   -1.2896189   -0.2747878
C     0.0135214   -1.2177730    1.1193795
C    -0.0184231   -3.6435097    1.1218821
H    -0.1900258   -4.4978259   -0.8558300
H    -0.1361236   -0.3633015   -0.8600486
H     0.1418262   -2.4307017    2.9041469
C     0.0217923   -4.9670150    1.8357461
H     0.9557313   -5.0845130    2.4065359
H    -0.0470508   -5.8017676    1.1242855
H    -0.8106957   -5.0609243    2.5498809
C     0.0893777    0.1056629    1.8304745
H     1.0303008    0.2027485    2.3937521
H    -0.7351515    0.2196924    2.5509334
H     0.0342117    0.9406231    1.1179716
4
 ethyne
H     0.0000000    3.4550000   -2.6563065
C     0.0000000    3.4550000   -1.5831687
H     0.0000000    3.4550000    0.7003065
C     0.0000000    3.4550000   -0.3728313
2
 H2
H     0.0000000   -0.6620000   -1.3727743
H     0.0000000   -0.6620000   -2.1272257



18
 Hex
C    -0.1791112   -1.9494015    0.1819348
H    -0.1666398   -0.9840526    0.6924843
H    -0.3956036   -2.8354721    0.7872149
C     0.0549425   -2.0523758   -1.1287758
H     0.2734676   -1.1434985   -1.7046719
C     0.0734231   -3.3377745   -1.9019780
H    -0.6991789   -3.3039247   -2.6922468
H    -0.1945767   -4.1746270   -1.2342576
C     1.4274857   -3.6124023   -2.5601874
H     2.2076594   -3.6610786   -1.7799401
H     1.6995444   -2.7604616   -3.2102594
C     1.4412956   -4.8981728   -3.3807663
H     0.6564357   -4.8401501   -4.1556552
H     1.1617458   -5.7449060   -2.7293199
C     2.7940228   -5.1663247   -4.0294412
H     3.5855266   -5.2539977   -3.2681056
H     3.0776757   -4.3428305   -4.7043026
H     2.7898852   -6.0955491   -4.6177263
31
 MeAdAc
C    -0.0007027    3.4551546   -1.5989856
C     0.0000889    3.4552563   -0.3831413
C    -0.0007240    3.4549606   -3.0686708
C     0.0012949    3.4552680    1.0796578
H     1.0222668    3.3541431    1.4765308
H    -0.5962157    2.6219214    1.4779459
H    -0.4210890    4.3896856    1.4778556
C    -0.7230863    4.7089201   -3.6033784
H    -0.2154968    5.6089727   -3.2169074
H    -1.7563644    4.7211010   -3.2170227
C     1.4466398    3.4532041   -3.6026351
H     1.9738905    4.3418168   -3.2160580
H     1.9718284    2.5634569   -3.2158472
C    -0.7259755    2.2025109   -3.6030105
H    -0.2205201    1.3014204   -3.2161737
H    -1.7593174    2.1928674   -3.2167398
C    -0.7218633    4.7072849   -5.1352029
H    -1.2411966    5.6092966   -5.4977018
C     1.4452456    3.4529915   -5.1344741
H     2.4861632    3.4517637   -5.4966947
C    -0.7246871    2.2036417   -5.1348344
H    -1.2460815    1.3027062   -5.4970519
C    -1.4451288    3.4562042   -5.6454536
H    -1.4649580    3.4560742   -6.7490438
H    -2.4925108    3.4574336   -5.2971814
C     0.7234784    4.7050605   -5.6446707
H     1.2479773    5.6113881   -5.2956919
H     0.7340780    4.7228430   -6.7482473
C     0.7206591    2.2024075   -5.6442912
H     0.7312240    2.1842492   -6.7478614
H     1.2430832    1.2949951   -5.2950183
5
 MeH
H    -0.0000802   -6.5961292   -1.7157920
C    -0.0001642   -6.5961244   -0.6181228
H     1.0347027   -6.5961416   -0.2522470
H    -0.5175327   -7.4925357   -0.2525503
H    -0.5179256   -5.7000691   -0.2522878
17
 MePhAc
C    -0.0000121    3.4565824   -1.6171040
C     0.0000227    3.4566162   -0.4001035
C     0.0003801    3.4554622    1.0606452
H     0.9492510    3.0638942    1.4566446
H    -0.8119979    2.8281654    1.4566403
H    -0.1354828    4.4721621    1.4571422
C    -0.0000890    3.4560098   -3.0545818
C    -0.0003106    3.4544331   -5.8642669
C    -0.0422038    4.6665827   -3.7695505
C     0.0419564    2.2446464   -3.7682108
C     0.0417230    2.2471242   -5.1619695
C    -0.0422093    4.6625332   -5.1632919
H    -0.0748231    5.6068756   -3.2165349
H     0.0747388    1.3050321   -3.2140524
H     0.0746353    1.2998892   -5.7040152
H    -0.0751806    5.6091589   -5.7063969
H    -0.0003979    3.4538323   -6.9559942
19
 MetBuAc
C     0.0000577    3.4551004   -1.6047142
C     0.0000008    3.4550836   -0.3891383
C    -0.0000457    3.4550453   -3.0810833
C    -0.0000854    3.4549514    1.0737350
H     1.0208227    3.3567611    1.4716223
H    -0.5955666    2.6198062    1.4714243
H    -0.4255980    4.3881125    1.4716846
C    -0.7218953    4.7110211   -3.5908868
H    -0.2173111    5.6225287   -3.2374841
H    -1.7633887    4.7340418   -3.2372057
H    -0.7265388    4.7188097   -4.6930163
C     1.4484742    3.4521045   -3.5911582
H     1.9892522    4.3426187   -3.2377867
H     1.4572406    3.4520445   -4.6932901
H     1.9856800    2.5594407   -3.2377516
C    -0.7269395    2.2019258   -3.5907534
H    -0.2260532    1.2884577   -3.2371623
H    -0.7315572    2.1940003   -4.6928818
H    -1.7685486    2.1831459   -3.2371535
13
 PMe3
P     0.1482647   -4.9407946   -0.8254008
C    -0.0028891   -5.1321423   -2.6547720
H     0.9984150   -5.1735203   -3.1094228
H    -0.5274732   -4.2625209   -3.0785726
H    -0.5556672   -6.0489256   -2.9231768
C     0.7784625   -6.6281038   -0.4230612
H     1.8133819   -6.7349181   -0.7816149
H     0.1570653   -7.4147383   -0.8847730
H     0.7852019   -6.7733994    0.6677541
C    -1.6233715   -5.1936181   -0.3746112
H    -1.7218931   -5.2762985    0.7183167
H    -2.0353179   -6.1052497   -0.8407713
H    -2.2181793   -4.3267705   -0.6998942
43
 PTol3
P     0.2460878   -3.1876013   -0.8519781
C     0.9530716   -4.7055072   -0.0959054
C     2.2074319   -7.0138777    0.9725743
C     2.3396865   -4.8925374   -0.2106913
C     0.2027936   -5.6862706    0.5675483
C     0.8255253   -6.8200038    1.0932262
C     2.9536642   -6.0324932    0.3050360
H     2.9418624   -4.1321996   -0.7169545
H    -0.8786023   -5.5659627    0.6706007
H     0.2230439   -7.5757304    1.6053566
H     4.0340469   -6.1621624    0.1954946
C    -0.0534574   -3.7410937   -2.5779826
C    -0.5856622   -4.4189603   -5.2800774
C    -0.3943662   -2.7535680   -3.5172882
C     0.0249620   -5.0708446   -3.0112071
C    -0.2359572   -5.3989813   -4.3441087
C    -0.6662107   -3.0887514   -4.8414641
H    -0.4494009   -1.7084381   -3.1982087
H     0.2890206   -5.8594094   -2.3021499
H    -0.1706486   -6.4429061   -4.6637757
H    -0.9383321   -2.3043613   -5.5534141
C    -1.4571025   -3.1950730   -0.1628415
C    -4.0101174   -3.1472586    1.0715730
C    -2.5728849   -3.7460764   -0.8050388
C    -1.6376963   -2.6107421    1.1024076
C    -2.8891546   -2.5969076    1.7121941
C    -3.8294134   -3.7170753   -0.1932473
H    -2.4621665   -4.2043707   -1.7909769
H    -0.7789694   -2.1636832    1.6122000
H    -3.0047053   -2.1427269    2.7004268
H    -4.6897078   -4.1514214   -0.7103729
C    -0.8445151   -4.7712988   -6.7212048
H    -1.7230260   -4.2366730   -7.1123211
H    -1.0142490   -5.8501491   -6.8448293
H     0.0130927   -4.4943696   -7.3554033
C    -5.3651153   -3.1077373    1.7276446
H    -5.3290281   -3.5321141    2.7425840
H    -6.1070929   -3.6732365    1.1468641
H    -5.7294466   -2.0726204    1.8225937
C     2.8768455   -8.2246012    1.5676327
H     3.7564070   -8.5256418    0.9802809
H     2.1864272   -9.0786769    1.6195696
H     3.2230595   -8.0188856    2.5936339
13
 THF
H    -0.2064568   -0.3227386   -2.7255770
C     0.0055180   -0.4819240   -1.6569518
C     1.0704590    0.4611399   -1.1070334
C     0.6666452    0.5158724    0.3648597
C    -0.8528667    0.5544266    0.2396739
O    -1.1697954   -0.2239266   -0.9041676
H     0.3126338   -1.5370843   -1.5252127
H     0.9698153    1.4590905   -1.5636715
H     2.0947695    0.1027689   -1.2782753
H     0.9844893   -0.4061043    0.8781752
H     1.0768015    1.3762649    0.9111660
H    -1.2069345    1.5933411    0.0973185
H    -1.3720783    0.1378736    1.1166960
