39
Rh1_M06_6-31G(d,p)[LANL2DZ for Rh]

C          -0.874371          1.456136          0.302997
C          -1.501725          0.714132          -0.789065
C          -0.729594          0.579370          1.418877
C          -1.675580          -0.617635          -0.382824
C          -1.121441          -0.733866          0.962915
C          2.491211          1.005750          -1.123536
H          1.617661          0.525341          -1.720050
H          3.354019          0.440887          -1.490092
H          2.483941          2.024399          -1.523589
C          -1.199545          -1.951892          1.810445
H          -2.208018          -2.039805          2.236327
H          -1.012608          -2.867457          1.239200
H          -0.493233          -1.915455          2.645209
C          -0.283159          0.920867          2.796756
H          -1.150255          1.047948          3.457444
H          0.344726          0.132682          3.224816
H          0.289176          1.852272          2.824534
C          -0.620838          2.922444          0.270586
H          -1.568935          3.474480          0.301757
H          -0.021804          3.256910          1.122153
H          -0.104611          3.225479          -0.648334
C          -1.882472          1.313191          -2.094460
H          -2.806175          1.897511          -1.988565
H          -1.112968          1.999479          -2.465137
H          -2.058565          0.551453          -2.858768
C          -2.341885          -1.708659          -1.144488
H          -2.161803          -1.627063          -2.221225
H          -2.007673          -2.699473          -0.820870
H          -3.427711          -1.675295          -0.988542
C          1.222893          -2.116420          -1.030331
C          1.865184          -1.944825          0.182766
H          0.310752          -2.703907          -1.113915
H          1.750309          -1.941741          -1.966721
H          2.913334          -1.656607          0.210617
H          1.480918          -2.393108          1.096452
Rh          0.591684          -0.128004          -0.211255
C          2.301974          0.930193          0.350755
H          3.045987          0.378626          0.921503
H          2.013817          1.859900          0.843922
39
Methyl_Rot_Transition_State_M06_6-31G(d,p)[LANL2DZ for Rh]

C          1.825987          -0.261272          -0.309831
C          1.352793          0.944508          -0.839343
C          1.244219          -0.392771          1.019547
C          0.542061          1.631158          0.177716
C          0.559497          0.849961          1.356984
C          -0.615917          -2.356932          -1.016873
H          -2.338322          1.349781          -1.555718
H          -1.019561          -2.246630          -2.023981
H          0.394469          -2.757415          -0.960726
C          0.023929          1.195772          2.699843
H          0.846676          1.465301          3.374798
H          -0.659458          2.048387          2.660890
H          -0.511923          0.355260          3.153505
C          1.526468          -1.488388          1.979127
H          2.474305          -1.286340          2.497323
H          0.746469          -1.569715          2.742252
H          1.630227          -2.458325          1.482329
C          2.741359          -1.236376          -0.963110
H          2.632078          -2.243335          -0.547949
H          2.572732          -1.298792          -2.043095
H          3.787515          -0.943617          -0.809380
C          1.585179          1.483710          -2.201649
H          2.218785          2.379462          -2.155076
H          2.077223          0.757758          -2.853631
H          0.643452          1.788414          -2.674828
C          -0.020167          2.997162          0.006157
H          -0.442051          3.139977          -0.994696
H          -0.802935          3.216399          0.738040
H          0.766985          3.751942          0.132936
C          -2.876184          0.541970          -1.041583
C          -2.415842          0.335090          0.384256
H          -3.940594          0.821641          -1.065256
H          -2.809453          -0.368170          -1.658851
H          -3.010674          -0.385573          0.947213
H          -2.328841          1.267332          0.949992
Rh          -0.520292          -0.293478          -0.185256
C          -1.450965          -2.343834          0.081807
H          -2.526835          -2.255984          -0.046134
H          -1.121629          -2.719805          1.048274
39
Rh1_M06_6-31G(d,p)[Def2-TZVP for Rh]

C          -0.671264          1.539952          0.343933
C          -1.363688          0.911574          -0.772408
C          -0.642090          0.614459          1.433040
C          -1.711172          -0.401753          -0.403608
C          -1.206590          -0.619719          0.944496
C          2.525647          0.702941          -1.137943
H          1.584976          0.305439          -1.709300
H          3.309119          0.047492          -1.531236
H          2.602028          1.711424          -1.555868
C          -1.445532          -1.841372          1.758502
H          -2.464270          -1.818260          2.167204
H          -1.359405          -2.759503          1.167633
H          -0.755482          -1.910245          2.604681
C          -0.160776          0.856887          2.820983
H          -1.006691          1.077409          3.484343
H          0.357055          -0.018062          3.227308
H          0.528242          1.704301          2.874908
C          -0.231999          2.963033          0.360418
H          -1.101123          3.630171          0.420496
H          0.408756          3.187109          1.217917
H          0.314386          3.231740          -0.551606
C          -1.648192          1.581833          -2.068898
H          -2.514548          2.248728          -1.968467
H          -0.806795          2.201048          -2.399423
H          -1.875517          0.862104          -2.860227
C          -2.502214          -1.375002          -1.206102
H          -2.277541          -1.305604          -2.275426
H          -2.326037          -2.408018          -0.890338
H          -3.576062          -1.185560          -1.083052
C          0.940266          -2.210698          -1.043986
C          1.597389          -2.121007          0.174180
H          -0.027904          -2.699474          -1.133276
H          1.491816          -2.110959          -1.977718
H          2.674717          -1.974459          0.203793
H          1.163772          -2.538094          1.080921
Rh          0.560629          -0.192883          -0.210688
C          2.377194          0.657748          0.338738
H          3.074109          0.029898          0.889542
H          2.212213          1.617857          0.830082
39
Rh1_M06_Def2-TZVPD

C          -0.800564          1.480239          0.323115
C          -1.421849          0.788859          -0.790209
C          -0.708397          0.572959          1.416926
C          -1.664968          -0.539310          -0.412967
C          -1.166021          -0.701810          0.938697
C          2.472981          0.888342          -1.111721
H          1.572918          0.409726          -1.688586
H          3.305013          0.295136          -1.492667
H          2.471799          1.890374          -1.541494
C          -1.313005          -1.929036          1.756045
H          -2.338294          -1.998496          2.132088
H          -1.125461          -2.835993          1.179219
H          -0.647886          -1.927033          2.619230
C          -0.266563          0.867860          2.802326
H          -1.132474          1.038831          3.448273
H          0.300176          0.038960          3.228015
H          0.359611          1.757895          2.852145
C          -0.483245          2.930059          0.328847
H          -1.404972          3.518702          0.339965
H          0.098856          3.221099          1.202279
H          0.071294          3.228159          -0.563928
C          -1.749669          1.423958          -2.088108
H          -2.653949          2.032540          -1.990219
H          -0.954737          2.092712          -2.423564
H          -1.930795          0.687301          -2.869820
C          -2.366135          -1.577672          -1.207837
H          -2.154186          -1.489929          -2.273980
H          -2.098116          -2.586264          -0.892421
H          -3.448487          -1.484630          -1.080594
C          1.138002          -2.143519          -1.014891
C          1.773862          -1.988957          0.197497
H          0.216793          -2.707556          -1.104011
H          1.681908          -2.007365          -1.943331
H          2.829603          -1.749287          0.233708
H          1.372618          -2.427189          1.103841
Rh          0.575549          -0.146273          -0.204422
C          2.318841          0.846972          0.357247
H          3.053751          0.280971          0.916405
H          2.075690          1.789955          0.838657
39
Rh1_MN15_6-31G(d,p)[LANL2DZ for Rh]

C          -0.638101          1.551278          0.334053
C          -1.401702          0.910125          -0.734887
C          -0.577655          0.656260          1.452024
C          -1.736622          -0.392111          -0.320953
C          -1.157892          -0.587914          1.010181
C          2.496297          0.683079          -1.206977
H          1.522630          0.275012          -1.744260
H          3.258349          0.027360          -1.634676
H          2.548391          1.691604          -1.623019
C          -1.348648          -1.817243          1.839568
H          -2.359310          -1.826165          2.264501
H          -1.238238          -2.726865          1.239505
H          -0.635768          -1.859815          2.666725
C          -0.023382          0.943441          2.812112
H          -0.815722          1.316130          3.471346
H          0.398251          0.044379          3.268531
H          0.763087          1.701829          2.775016
C          -0.165890          2.971315          0.292721
H          -1.016153          3.657622          0.377612
H          0.520465          3.193529          1.113590
H          0.342328          3.194857          -0.651774
C          -1.764042          1.569427          -2.027118
H          -2.645888          2.205994          -1.886877
H          -0.954714          2.209702          -2.389885
H          -1.999734          0.835919          -2.801465
C          -2.587778          -1.381167          -1.053736
H          -2.451405          -1.310147          -2.136130
H          -2.371659          -2.408503          -0.747101
H          -3.646636          -1.198395          -0.836533
C          0.846449          -2.268723          -1.055968
C          1.590788          -2.164832          0.106188
H          -0.145392          -2.713645          -1.053185
H          1.320068          -2.179849          -2.030380
H          2.664622          -2.009043          0.052593
H          1.213068          -2.532142          1.056460
Rh          0.552409          -0.198113          -0.237168
C          2.392639          0.623433          0.275460
H          3.085092          -0.027147          0.801507
H          2.239101          1.574635          0.784442
39
Rh1_MN15_6-31G(d,p)[Def2-TZVP for Rh]

C          0.015669          1.650568          0.402209
C          -0.910343          1.386971          -0.689754
C          -0.279380          0.746294          1.477770
C          -1.730196          0.297460          -0.326812
C          -1.301201          -0.148145          0.995515
C          2.491122          -0.257881          -1.248192
H          1.403438          -0.278581          -1.746847
H          2.937953          -1.135545          -1.721369
H          2.875457          0.672967          -1.671076
C          -1.961694          -1.241044          1.775778
H          -2.910788          -0.881322          2.189419
H          -2.188057          -2.106556          1.143762
H          -1.338330          -1.575382          2.608715
C          0.334594          0.737756          2.843446
H          -0.254498          1.359190          3.527308
H          0.371949          -0.273522          3.256476
H          1.354203          1.131664          2.828356
C          0.994822          2.784524          0.420819
H          0.466551          3.740780          0.504733
H          1.681721          2.712363          1.267554
H          1.586543          2.818336          -0.501022
C          -0.970466          2.176827          -1.959115
H          -1.553743          3.091813          -1.801990
H          0.027808          2.479898          -2.288790
H          -1.445536          1.611180          -2.764012
C          -2.883819          -0.256790          -1.104104
H          -2.696687          -0.233288          -2.181137
H          -3.108626          -1.287736          -0.816868
H          -3.785811          0.334363          -0.908309
C          -0.083691          -2.355282          -1.094565
C          0.652319          -2.557092          0.065631
H          -1.169064          -2.415542          -1.090563
H          0.383655          -2.455699          -2.071095
H          1.701141          -2.833711          0.001326
H          0.165541          -2.790158          1.008957
Rh          0.425219          -0.379500          -0.244262
C          2.436547          -0.306331          0.232506
H          2.863819          -1.177655          0.720220
H          2.670819          0.622605          0.751261
39
Rh1_MN15_Def2-TZVPD

C          -0.372768          1.612690          0.387211
C          -1.212331          1.132096          -0.692355
C          -0.443339          0.675806          1.466465
C          -1.750588          -0.111655          -0.318704
C          -1.228480          -0.431963          0.999997
C          2.490936          0.281006          -1.248179
H          1.438003          0.013951          -1.749241
H          3.115002          -0.495272          -1.687489
H          2.670796          1.252222          -1.704784
C          -1.602799          -1.643449          1.783114
H          -2.612538          -1.529303          2.183896
H          -1.600920          -2.539492          1.159359
H          -0.926085          -1.805667          2.620610
C          0.161232          0.822813          2.822226
H          -0.548397          1.299285          3.502066
H          0.429795          -0.144963          3.243487
H          1.060488          1.437096          2.794866
C          0.314629          2.937271          0.390554
H          -0.418816          3.743761          0.455660
H          0.991977          3.037974          1.237100
H          0.886099          3.091859          -0.527261
C          -1.466198          1.875959          -1.958477
H          -2.247900          2.622758          -1.798549
H          -0.575537          2.407663          -2.294170
H          -1.797017          1.212746          -2.755903
C          -2.742570          -0.923743          -1.081279
H          -2.565649          -0.874394          -2.155213
H          -2.724957          -1.970354          -0.778211
H          -3.752454          -0.552538          -0.892404
C          0.457546          -2.329771          -1.058299
C          1.247043          -2.328879          0.074933
H          -0.578146          -2.643954          -1.018870
H          0.907398          -2.333414          -2.043325
H          2.325553          -2.343617          -0.018145
H          0.856869          -2.651969          1.031845
Rh          0.498260          -0.268425          -0.244921
C          2.439337          0.274545          0.226595
H          3.045565          -0.457595          0.742767
H          2.449291          1.246008          0.710550
39
Rh1_WB97XD_6-31G(d,p)[LANL2DZ for Rh]

C          -0.698392          1.535351          0.251212
C          -1.416513          0.817786          -0.801622
C          -0.630470          0.696372          1.405404
C          -1.709703          -0.471578          -0.335272
C          -1.148981          -0.586989          1.011687
C          2.525632          0.774427          -1.139215
H          1.596315          0.349562          -1.713884
H          3.330065          0.167210          -1.556656
H          2.556741          1.798810          -1.512064
C          -1.342996          -1.763920          1.910973
H          -2.345660          -1.723398          2.349634
H          -1.260683          -2.707650          1.366754
H          -0.619429          -1.772233          2.727710
C          -0.142808          1.070539          2.768091
H          -0.987337          1.392894          3.385923
H          0.338155          0.227961          3.267759
H          0.573842          1.892585          2.729870
C          -0.305332          2.976309          0.174333
H          -1.178426          3.610985          0.357234
H          0.449487          3.231270          0.920318
H          0.088268          3.233606          -0.811825
C          -1.788784          1.401625          -2.126016
H          -2.705877          1.991687          -2.023903
H          -1.011441          2.068211          -2.505451
H          -1.969774          0.626582          -2.872242
C          -2.507200          -1.524102          -1.036250
H          -2.366875          -1.486947          -2.118322
H          -2.246845          -2.527604          -0.693095
H          -3.572933          -1.379611          -0.830323
C          0.978415          -2.231924          -1.042477
C          1.611043          -2.147182          0.182570
H          0.006230          -2.702868          -1.143416
H          1.542174          -2.119095          -1.963761
H          2.682527          -1.989542          0.231168
H          1.155838          -2.551195          1.080356
Rh          0.574130          -0.188803          -0.217427
C          2.378346          0.660744          0.340620
H          3.089450          0.025102          0.857555
H          2.206813          1.595041          0.870669
39
Rh1_WB97XD_6-31G(d,p)[Def2-TZVP for Rh]

C          -0.231069          1.658635          0.275566
C          -1.085350          1.174178          -0.799934
C          -0.414948          0.810569          1.414579
C          -1.741715          0.011198          -0.355026
C          -1.279893          -0.260534          1.001480
C          2.572066          0.066540          -1.143167
H          1.530788          -0.104332          -1.689265
H          3.164428          -0.730208          -1.595368
H          2.843813          1.047467          -1.534318
C          -1.809962          -1.348840          1.879276
H          -2.772345          -1.040349          2.300499
H          -1.977005          -2.273806          1.322222
H          -1.134542          -1.563890          2.708877
C          0.140737          1.015039          2.788293
H          -0.579215          1.570134          3.398320
H          0.341398          0.064559          3.285419
H          1.070235          1.586298          2.768082
C          0.553673          2.932466          0.230185
H          -0.111348          3.786102          0.394760
H          1.324138          2.961834          1.002563
H          1.036332          3.073729          -0.739901
C          -1.255685          1.845721          -2.125612
H          -2.000355          2.644128          -2.040605
H          -0.324883          2.301069          -2.470130
H          -1.599251          1.147143          -2.890167
C          -2.789348          -0.762970          -1.090608
H          -2.603521          -0.777799          -2.166406
H          -2.853492          -1.795363          -0.740888
H          -3.770014          -0.304917          -0.925622
C          0.315213          -2.375335          -1.046602
C          0.942045          -2.471059          0.185949
H          -0.744803          -2.579106          -1.155258
H          0.894074          -2.440633          -1.963301
H          2.012905          -2.633390          0.238254
H          0.388352          -2.753047          1.075196
Rh          0.490713          -0.333828          -0.212878
C          2.456282          -0.009134          0.335794
H          2.987127          -0.816422          0.829080
H          2.562827          0.934222          0.866417
39
Rh1_WB97XD_Def2-TZVPD

C          -0.462221          1.609011          0.272554
C          -1.219605          1.016367          -0.812721
C          -0.546439          0.742422          1.403512
C          -1.716595          -0.222523          -0.380309
C          -1.252194          -0.428681          0.980047
C          2.547645          0.403278          -1.121640
H          1.542793          0.075742          -1.673705
H          3.243841          -0.308250          -1.560916
H          2.678167          1.401922          -1.531815
C          -1.642028          -1.578286          1.844081
H          -2.648281          -1.412875          2.235957
H          -1.659278          -2.515131          1.287466
H          -0.968627          -1.693693          2.691159
C          -0.049483          1.020549          2.781421
H          -0.840398          1.492211          3.369128
H          0.247669          0.106704          3.292576
H          0.805104          1.694594          2.774393
C          0.135964          2.975267          0.245580
H          -0.640458          3.723671          0.418553
H          0.891285          3.102135          1.019101
H          0.593121          3.195669          -0.718805
C          -1.462336          1.660472          -2.135124
H          -2.312695          2.342510          -2.059240
H          -0.604108          2.245733          -2.462677
H          -1.691510          0.926195          -2.905071
C          -2.635865          -1.126842          -1.129186
H          -2.443368          -1.104411          -2.200706
H          -2.556022          -2.158683          -0.789959
H          -3.670415          -0.814603          -0.968677
C          0.659730          -2.327860          -1.009258
C          1.283648          -2.313216          0.220753
H          -0.358228          -2.677736          -1.116658
H          1.244828          -2.326670          -1.920532
H          2.363104          -2.319746          0.280632
H          0.771210          -2.653519          1.110582
Rh          0.535033          -0.262841          -0.207926
C          2.437099          0.336475          0.350604
H          3.066324          -0.382068          0.857474
H          2.405565          1.289523          0.866531
39
TS1Rh_M06_6-31G(d,p)[LANL2DZ for Rh]

C          -1.165580          1.234163          -0.305165
C          -1.454262          0.033185          -1.045513
C          -1.019271          0.880234          1.095246
C          -1.355597          -1.059846          -0.134097
C          -1.101465          -0.527745          1.198096
C          2.332736          1.323699          -0.809452
H          1.266397          0.201797          -1.652096
H          3.187429          0.768343          -1.194685
H          1.981218          2.130773          -1.450035
C          -1.080505          -1.318029          2.458508
H          -2.083000          -1.344294          2.905529
H          -0.781249          -2.357328          2.289574
H          -0.402144          -0.884693          3.200486
C          -0.883837          1.830502          2.231596
H          -1.865686          2.000292          2.692278
H          -0.220115          1.444202          3.011961
H          -0.508905          2.808389          1.914605
C          -1.204191          2.620755          -0.844738
H          -2.210477          3.046583          -0.742374
H          -0.517172          3.286871          -0.311767
H          -0.943073          2.648181          -1.907407
C          -1.819829          -0.050956          -2.486930
H          -2.909880          -0.010500          -2.605389
H          -1.394889          0.775393          -3.063946
H          -1.473032          -0.984915          -2.939323
C          -1.633516          -2.488941          -0.436676
H          -1.492688          -2.718233          -1.497381
H          -0.999621          -3.165506          0.147717
H          -2.673963          -2.731109          -0.184073
C          1.783412          -1.919848          -0.734882
C          1.986274          -1.665209          0.609730
H          1.025255          -2.622592          -1.073382
H          2.555582          -1.685011          -1.463345
H          2.924359          -1.233581          0.950073
H          1.397428          -2.167789          1.374440
Rh          0.638174          -0.044488          -0.197541
C          2.123877          1.387926          0.575981
H          2.806540          0.895887          1.262167
H          1.564381          2.221463          0.995476
39
TS1Rh_M06_6-31G(d,p)[Def2-TZVP for Rh]

C          -0.882559          1.441952          -0.297255
C          -1.407592          0.320452          -1.032154
C          -0.789870          1.062874          1.098383
C          -1.530641          -0.769422          -0.117921
C          -1.158384          -0.300728          1.206651
C          2.502899          0.824782          -0.832513
H          1.223212          -0.066643          -1.662396
H          3.229345          0.122584          -1.241160
H          2.306754          1.693216          -1.459393
C          -1.283386          -1.075178          2.472043
H          -2.256457          -0.878183          2.940502
H          -1.224991          -2.155134          2.303673
H          -0.510007          -0.801074          3.196951
C          -0.454233          1.964739          2.233665
H          -1.377875          2.317971          2.710045
H          0.134722          1.455577          3.003462
H          0.096454          2.853630          1.911358
C          -0.639031          2.806898          -0.841542
H          -1.531206          3.435009          -0.725812
H          0.181256          3.314268          -0.322317
H          -0.395084          2.778440          -1.908310
C          -1.792862          0.309030          -2.471532
H          -2.854317          0.563381          -2.582067
H          -1.217976          1.035350          -3.053246
H          -1.640728          -0.675305          -2.924607
C          -2.093321          -2.114022          -0.418052
H          -2.009328          -2.365660          -1.479741
H          -1.604431          -2.905449          0.161212
H          -3.159222          -2.142358          -0.158247
C          1.336104          -2.203910          -0.758882
C          1.588730          -2.005881          0.590205
H          0.459153          -2.750698          -1.099159
H          2.143812          -2.136018          -1.483784
H          2.598772          -1.789584          0.930024
H          0.918454          -2.400353          1.351554
Rh          0.603353          -0.171373          -0.199162
C          2.341479          0.915876          0.558293
H          2.938690          0.300106          1.224154
H          1.976124          1.843949          0.993260
39
TS1Rh_M06_Def2-TZVPD

C          -1.085062          1.294753          -0.298811
C          -1.439986          0.113114          -1.030266
C          -0.938908          0.934136          1.091664
C          -1.406114          -0.978119          -0.119348
C          -1.107046          -0.462145          1.200027
C          2.370905          1.167706          -0.822313
H          1.243422          0.111850          -1.653860
H          3.189281          0.572835          -1.215891
H          2.067738          1.992729          -1.457722
C          -1.121026          -1.245873          2.459528
H          -2.119052          -1.219757          2.907242
H          -0.875513          -2.295433          2.294796
H          -0.423552          -0.844923          3.195803
C          -0.741007          1.873265          2.222201
H          -1.705489          2.095024          2.688576
H          -0.096944          1.452587          2.995331
H          -0.316989          2.825037          1.902496
C          -1.041404          2.676390          -0.839081
H          -2.003229          3.176552          -0.694655
H          -0.286554          3.285847          -0.339519
H          -0.826470          2.684291          -1.907926
C          -1.819991          0.047268          -2.464248
H          -2.902834          0.154252          -2.572839
H          -1.352841          0.841661          -3.045658
H          -1.538118          -0.904651          -2.914265
C          -1.768356          -2.385422          -0.414065
H          -1.677124          -2.617930          -1.474983
H          -1.154519          -3.094110          0.145273
H          -2.806907          -2.571878          -0.125490
C          1.652446          -1.995494          -0.748521
C          1.881501          -1.753276          0.587998
H          0.865850          -2.664690          -1.076335
H          2.430100          -1.813955          -1.480064
H          2.844655          -1.383397          0.917763
H          1.284381          -2.232699          1.355235
Rh          0.619667          -0.080279          -0.199114
C          2.185943          1.249522          0.558918
H          2.852375          0.731049          1.234762
H          1.691965          2.117305          0.979946
39
TS1Rh_MN15_6-31G(d,p)[LANL2DZ for Rh]

C          0.762255          1.508046          -0.242064
C          -0.410142          1.363164          -1.079048
C          0.378815          1.249099          1.134510
C          -1.459059          0.873668          -0.246970
C          -0.972509          0.826179          1.132951
C          2.155987          -1.571350          -0.744837
H          0.789415          -1.082174          -1.577333
H          2.072057          -2.523333          -1.264938
H          2.799782          -0.838580          -1.226793
C          -1.808632          0.543522          2.341497
H          -2.172996          1.485916          2.767505
H          -2.687703          -0.059166          2.097421
H          -1.237054          0.025452          3.116354
C          1.239699          1.451008          2.341251
H          1.068097          2.451612          2.755274
H          1.012684          0.722572          3.124358
H          2.303973          1.381211          2.099436
C          2.103678          2.009308          -0.678604
H          2.181340          3.091125          -0.521939
H          2.908909          1.536191          -0.105873
H          2.277265          1.811799          -1.739890
C          -0.503793          1.690039          -2.538103
H          -0.812892          2.733277          -2.668413
H          0.457425          1.561266          -3.041271
H          -1.236868          1.057415          -3.044217
C          -2.866331          0.575255          -0.657623
H          -2.941464          0.400050          -1.733806
H          -3.255490          -0.307537          -0.137979
H          -3.522933          1.416224          -0.406706
C          -1.035884          -2.394031          -0.789297
C          -0.998622          -2.363249          0.593077
H          -1.872476          -1.974066          -1.341660
H          -0.402068          -3.082277          -1.341784
H          -0.345530          -3.026447          1.150742
H          -1.809174          -1.912447          1.159618
Rh          0.195928          -0.600257          -0.175014
C          1.979137          -1.535054          0.654812
H          1.743969          -2.447440          1.192616
H          2.477363          -0.762714          1.235599
39
TS1Rh_MN15_6-31G(d,p)[Def2-TZVP for Rh]

C          0.973832          1.369317          -0.239231
C          -0.212646          1.390315          -1.067108
C          0.567499          1.148848          1.134672
C          -1.318421          1.060059          -0.227487
C          -0.833818          0.930189          1.143173
C          1.868906          -1.830215          -0.769976
H          0.586352          -1.131223          -1.589191
H          1.642937          -2.756569          -1.294485
H          2.613692          -1.203133          -1.255939
C          -1.689646          0.761530          2.360291
H          -1.900637          1.742758          2.801518
H          -2.653159          0.303081          2.121627
H          -1.195008          0.152965          3.122325
C          1.454079          1.215332          2.338693
H          1.414593          2.222235          2.770376
H          1.138456          0.509143          3.111531
H          2.499234          1.013172          2.088558
C          2.371303          1.674063          -0.684795
H          2.607453          2.731532          -0.522507
H          3.103928          1.084561          -0.122639
H          2.506023          1.461616          -1.748942
C          -0.270195          1.733479          -2.525025
H          -0.430480          2.810229          -2.649351
H          0.659774          1.473552          -3.036350
H          -1.088988          1.212844          -3.027450
C          -2.758028          0.973529          -0.629219
H          -2.866061          0.820903          -1.706091
H          -3.268629          0.152567          -0.113308
H          -3.282917          1.898957          -0.366867
C          -1.349760          -2.169677          -0.808941
C          -1.294563          -2.169643          0.577329
H          -2.136811          -1.642226          -1.341741
H          -0.837596          -2.941701          -1.377044
H          -0.750670          -2.940860          1.112914
H          -2.041034          -1.635281          1.159212
Rh          0.101837          -0.609158          -0.176170
C          1.720638          -1.781100          0.633312
H          1.375101          -2.659548          1.168419
H          2.346727          -1.103613          1.208963
39
TS1Rh_MN15_Def2-TZVPD

C          0.978773          1.364857          -0.250891
C          -0.212147          1.393402          -1.062186
C          0.586434          1.146023          1.121774
C          -1.307325          1.072250          -0.213589
C          -0.810784          0.939665          1.146235
C          1.840681          -1.865329          -0.765994
H          0.572044          -1.156143          -1.589255
H          1.595390          -2.791261          -1.273361
H          2.588173          -1.260266          -1.265823
C          -1.651653          0.776360          2.367224
H          -1.847205          1.754865          2.812483
H          -2.618594          0.329571          2.137818
H          -1.156037          0.163086          3.119287
C          1.483431          1.204905          2.311040
H          1.449998          2.206436          2.746435
H          1.175836          0.498232          3.081308
H          2.521519          1.002975          2.048331
C          2.370303          1.652823          -0.706227
H          2.627213          2.698567          -0.525198
H          3.095481          1.040691          -0.165957
H          2.488364          1.459612          -1.771917
C          -0.283250          1.738490          -2.513099
H          -0.433137          2.813558          -2.632633
H          0.634532          1.471062          -3.034218
H          -1.110738          1.229769          -3.004929
C          -2.746284          0.989109          -0.595249
H          -2.869464          0.856492          -1.669162
H          -3.244192          0.159680          -0.088018
H          -3.268604          1.903996          -0.307284
C          -1.374190          -2.163531          -0.799425
C          -1.315932          -2.157931          0.578970
H          -2.152705          -1.629648          -1.329861
H          -0.873134          -2.939420          -1.363892
H          -0.780392          -2.929067          1.114446
H          -2.050594          -1.611306          1.157091
Rh          0.096777          -0.606230          -0.179126
C          1.708495          -1.794201          0.630935
H          1.356327          -2.655257          1.180822
H          2.345624          -1.117227          1.187039
39
TS1Rh_WB97XD_6-31G(d,p)[LANL2DZ for Rh]

C          -0.443658          1.627047          -0.250958
C          -1.224083          0.725872          -1.064420
C          -0.531719          1.188802          1.128722
C          -1.664509          -0.329916          -0.217197
C          -1.251383          -0.027036          1.150722
C          2.647861          0.261950          -0.769737
H          1.272211          -0.317360          -1.594808
H          3.210612          -0.507564          -1.291061
H          2.630096          1.231011          -1.260169
C          -1.670054          -0.780961          2.372197
H          -2.574592          -0.326328          2.790081
H          -1.907203          -1.822770          2.148024
H          -0.898135          -0.762510          3.143952
C          -0.018231          1.931141          2.320166
H          -0.816012          2.559830          2.729549
H          0.310370          1.251574          3.108804
H          0.813514          2.590576          2.064244
C          0.173514          2.911135          -0.706670
H          -0.528081          3.738215          -0.558293
H          1.080050          3.143318          -0.142221
H          0.431912          2.878430          -1.766646
C          -1.546828          0.898155          -2.515843
H          -2.480102          1.460732          -2.620600
H          -0.763786          1.447380          -3.040654
H          -1.675474          -0.062789          -3.016281
C          -2.543418          -1.475839          -0.602969
H          -2.494374          -1.679328          -1.673953
H          -2.271843          -2.390107          -0.068570
H          -3.584144          -1.246980          -0.351877
C          0.803538          -2.477438          -0.793412
C          0.873238          -2.421806          0.585159
H          -0.120103          -2.736302          -1.300430
H          1.708078          -2.584742          -1.382759
H          1.826676          -2.490167          1.095281
H          0.000649          -2.635137          1.192967
Rh          0.550211          -0.321540          -0.181249
C          2.516100          0.182787          0.628178
H          2.962345          -0.646085          1.164218
H          2.385643          1.093056          1.203805
39
TS1Rh_WB97XD_6-31G(d,p)[Def2-TZVP for Rh]

C          -0.858839          -1.449038          -0.217505
C          0.324310          -1.383672          -1.041297
C          -0.475560          -1.167058          1.149247
C          1.398568          -0.955440          -0.208875
C          0.901954          -0.837793          1.155521
C          -2.006371          1.667627          -0.811336
H          -0.637560          1.074505          -1.613090
H          -1.854736          2.602822          -1.344063
H          -2.689952          0.975818          -1.295721
C          1.738936          -0.584430          2.369625
H          2.038816          -1.540343          2.811710
H          2.653661          -0.039232          2.129091
H          1.191933          -0.021348          3.128324
C          -1.353801          -1.292828          2.353431
H          -1.229292          -2.288569          2.791595
H          -1.099293          -0.556610          3.118253
H          -2.410449          -1.179294          2.103383
C          -2.214390          -1.908667          -0.656224
H          -2.322596          -2.983513          -0.480474
H          -3.008700          -1.403083          -0.101308
H          -2.374924          -1.727251          -1.720576
C          0.416018          -1.758545          -2.488445
H          0.665585          -2.820610          -2.577533
H          -0.528058          -1.591922          -3.009318
H          1.189672          -1.187311          -3.003867
C          2.830531          -0.794936          -0.611260
H          2.931496          -0.627274          -1.684885
H          3.305370          0.039851          -0.088991
H          3.391545          -1.700356          -0.359048
C          1.192906          2.257778          -0.828964
C          1.084924          2.302936          0.552075
H          2.043021          1.785716          -1.310524
H          0.653394          2.973635          -1.440597
H          0.470864          3.055578          1.032477
H          1.853517          1.864538          1.179522
Rh          -0.150547          0.606639          -0.186540
C          -1.876119          1.652367          0.591623
H          -1.621176          2.566029          1.115288
H          -2.455905          0.939673          1.168947
39
TS1Rh_WB97XD_Def2-TZVPD

C          0.641818          1.554896          -0.241161
C          -0.530401          1.318784          -1.037498
C          0.327988          1.231603          1.129069
C          -1.515759          0.754193          -0.185045
C          -0.984972          0.716928          1.164596
C          2.211736          -1.396901          -0.806716
H          0.762084          -1.008656          -1.612715
H          2.180377          -2.344358          -1.331866
H          2.788812          -0.626422          -1.303312
C          -1.755101          0.359795          2.390755
H          -2.194116          1.262993          2.821271
H          -2.574427          -0.323662          2.173229
H          -1.119867          -0.095801          3.148699
C          1.200992          1.490094          2.309434
H          0.958317          2.468106          2.731775
H          1.056143          0.745227          3.090212
H          2.256254          1.508109          2.041217
C          1.906301          2.196901          -0.705035
H          1.867040          3.273819          -0.527891
H          2.772900          1.809195          -0.169332
H          2.067690          2.041096          -1.770342
C          -0.702131          1.669584          -2.478227
H          -1.097470          2.684255          -2.563089
H          0.242514          1.634286          -3.017349
H          -1.398499          0.997218          -2.975621
C          -2.914800          0.396245          -0.555946
H          -3.016998          0.223137          -1.625621
H          -3.254903          -0.496898          -0.030890
H          -3.589782          1.210317          -0.282850
C          -0.884506          -2.405029          -0.816507
C          -0.755781          -2.436053          0.556322
H          -1.792840          -2.050113          -1.285075
H          -0.264695          -3.040160          -1.435344
H          -0.042058          -3.097174          1.026429
H          -1.565330          -2.103443          1.191874
Rh          0.231429          -0.581080          -0.187829
C          2.090973          -1.385988          0.589429
H          1.959054          -2.316088          1.122673
H          2.567355          -0.596704          1.155389
39
Rh2_M06_6-31G(d,p)[LANL2DZ for Rh]

C          -1.258015          1.137935          -0.298407
C          -1.483789          -0.093621          -0.996790
C          -1.037914          0.824293          1.108249
C          -1.261834          -1.161258          -0.063592
C          -1.029043          -0.580328          1.248016
C          2.235321          1.488124          -0.833115
H          1.012842          -0.068426          -1.791337
H          3.099021          0.925944          -1.183254
H          1.793752          2.171466          -1.554459
C          -0.908644          -1.334597          2.524711
H          -1.891519          -1.423451          3.005831
H          -0.538883          -2.353271          2.369708
H          -0.242091          -0.833627          3.234222
C          -0.951409          1.808651          2.220168
H          -1.926501          1.889400          2.718187
H          -0.222482          1.508528          2.980191
H          -0.690879          2.811917          1.870156
C          -1.425615          2.505200          -0.861998
H          -2.454684          2.859113          -0.718456
H          -0.764952          3.233161          -0.379147
H          -1.216446          2.525524          -1.936074
C          -1.919205          -0.241832          -2.413254
H          -3.014819          -0.273914          -2.464890
H          -1.583042          0.594031          -3.033011
H          -1.539992          -1.164275          -2.862257
C          -1.442358          -2.612834          -0.332518
H          -1.276252          -2.857115          -1.386298
H          -0.767103          -3.228689          0.272258
H          -2.465859          -2.920138          -0.081682
C          1.957829          -1.801473          -0.706142
C          2.139394          -1.446628          0.618816
H          1.271524          -2.595058          -0.992960
H          2.699958          -1.536515          -1.454671
H          3.032241          -0.903833          0.920341
H          1.607667          -1.959969          1.417609
Rh          0.633065          -0.016211          -0.255468
C          1.988063          1.627833          0.519649
H          2.647373          1.197950          1.267979
H          1.326513          2.413965          0.875297
39
Rh2_M06_6-31G(d,p)[Def2-TZVP for Rh]

C          -1.175212          1.220961          -0.258787
C          -1.490403          0.015788          -0.968975
C          -0.937814          0.872000          1.133385
C          -1.326547          -1.078886          -0.055284
C          -1.019631          -0.534998          1.253975
C          2.266603          1.325507          -0.883838
H          0.949120          -0.126658          -1.797514
H          3.094606          0.725586          -1.257863
H          1.858596          2.046737          -1.588200
C          -0.919809          -1.311691          2.519791
H          -1.893481          -1.333565          3.026313
H          -0.630071          -2.352804          2.345184
H          -0.200056          -0.868945          3.216038
C          -0.762975          1.828868          2.260176
H          -1.715054          1.946073          2.793874
H          -0.023837          1.479057          2.988511
H          -0.465936          2.825113          1.919619
C          -1.257009          2.604718          -0.803576
H          -2.253500          3.031052          -0.631976
H          -0.533720          3.276609          -0.329109
H          -1.072427          2.623275          -1.882247
C          -1.959207          -0.081877          -2.379799
H          -3.054851          -0.033955          -2.411874
H          -1.574661          0.735959          -2.995643
H          -1.656187          -1.023616          -2.846439
C          -1.604558          -2.512550          -0.342785
H          -1.470279          -2.749822          -1.402770
H          -0.960492          -3.180147          0.240713
H          -2.641325          -2.758939          -0.080517
C          1.797808          -1.887253          -0.756121
C          2.032103          -1.554314          0.569568
H          1.067798          -2.646214          -1.029496
H          2.545423          -1.674376          -1.515931
H          2.970935          -1.083639          0.852904
H          1.498875          -2.054240          1.376042
Rh          0.615210          -0.054228          -0.258778
C          2.067757          1.477948          0.478784
H          2.732768          1.020845          1.205775
H          1.476679          2.311553          0.850527
39
Rh2_M06_Def2-TZVPD

C          -1.220837          1.173383          -0.264696
C          -1.485620          -0.038143          -0.973215
C          -0.976986          0.834144          1.123371
C          -1.288681          -1.121652          -0.061996
C          -1.008676          -0.568221          1.243419
C          2.238812          1.407392          -0.860978
H          0.979721          -0.091308          -1.792199
H          3.085322          0.833739          -1.221451
H          1.819113          2.108127          -1.572372
C          -0.891170          -1.338973          2.505122
H          -1.867495          -1.407855          2.994245
H          -0.550383          -2.360713          2.334701
H          -0.208047          -0.864235          3.210477
C          -0.844346          1.793595          2.246804
H          -1.802677          1.882363          2.767227
H          -0.107994          1.465377          2.981677
H          -0.572102          2.793781          1.910812
C          -1.351981          2.549247          -0.804862
H          -2.353986          2.944020          -0.613695
H          -0.643793          3.239235          -0.343452
H          -1.189352          2.574209          -1.882496
C          -1.941996          -0.152464          -2.381397
H          -3.034915          -0.142456          -2.418774
H          -1.584699          0.674885          -2.993525
H          -1.606267          -1.080317          -2.843681
C          -1.511971          -2.560250          -0.344364
H          -1.396254          -2.790757          -1.403471
H          -0.828098          -3.197472          0.219756
H          -2.526514          -2.848886          -0.054626
C          1.884393          -1.824336          -0.738689
C          2.092496          -1.483299          0.579697
H          1.188872          -2.607360          -1.016286
H          2.624034          -1.584231          -1.491780
H          3.002773          -0.973506          0.871704
H          1.572024          -1.997810          1.379302
Rh          0.614794          -0.031435          -0.258699
C          2.016581          1.556016          0.489190
H          2.680477          1.121569          1.224599
H          1.394392          2.365531          0.850321
39
Rh2_MN15_6-31G(d,p)[LANL2DZ for Rh]

C          1.157652          1.235131          -0.197551
C          0.001354          1.462664          -1.021641
C          0.707232          1.032204          1.175945
C          -1.155393          1.237505          -0.197504
C          -0.705361          1.033631          1.175942
C          1.671059          -2.066509          -0.780090
H          -0.001524          -1.000711          -1.761848
H          1.251773          -2.895202          -1.343446
H          2.406879          -1.460901          -1.302548
C          -1.586230          0.955292          2.382904
H          -1.667503          1.946525          2.844641
H          -2.600719          0.636313          2.128481
H          -1.183278          0.270348          3.134039
C          1.588030          0.952352          2.382859
H          1.671010          1.943468          2.844573
H          1.184023          0.268117          3.134085
H          2.601949          0.631640          2.128361
C          2.588920          1.362586          -0.616155
H          2.973111          2.360582          -0.376193
H          3.220870          0.634253          -0.095967
H          2.704781          1.206922          -1.691899
C          0.001824          1.890519          -2.457237
H          0.002942          2.984988          -2.513618
H          0.885748          1.525654          -2.985073
H          -0.882789          1.527478          -2.985155
C          -2.586337          1.367661          -0.616391
H          -2.702364          1.210922          -1.691968
H          -3.219942          0.641390          -0.095364
H          -2.968357          2.366801          -0.377736
C          -1.674544          -2.064195          -0.779821
C          -1.565966          -2.025570          0.598846
H          -2.409630          -1.457675          -1.302243
H          -1.256668          -2.893637          -1.343140
H          -1.074726          -2.825370          1.142806
H          -2.215878          -1.381861          1.185588
Rh          -0.000737          -0.624440          -0.242140
C          1.562706          -2.027941          0.598577
H          1.070183          -2.826975          1.142494
H          2.213584          -1.385236          1.185318
39
Rh2_MN15_6-31G(d,p)[Def2-TZVP for Rh]

C          1.156977          1.226717          -0.176033
C          0.000202          1.456648          -0.998762
C          0.704884          0.989815          1.187450
C          -1.158813          1.224496          -0.179687
C          -0.710546          0.988802          1.185237
C          1.639183          -2.010307          -0.824913
H          0.000454          -0.945277          -1.761244
H          1.232806          -2.835778          -1.402673
H          2.386890          -1.406380          -1.332482
C          -1.589845          0.888886          2.392698
H          -1.659716          1.869744          2.877548
H          -2.608042          0.586067          2.133764
H          -1.191914          0.183037          3.127074
C          1.580646          0.890799          2.397582
H          1.646681          1.871210          2.883893
H          1.182228          0.183021          3.129848
H          2.600334          0.590636          2.141381
C          2.589422          1.363888          -0.591335
H          2.972882          2.357083          -0.332250
H          3.222165          0.626304          -0.085300
H          2.706598          1.229865          -1.669920
C          0.002109          1.904560          -2.428995
H          0.001439          2.999544          -2.470215
H          0.887719          1.549334          -2.960764
H          -0.881358          1.548141          -2.963528
C          -2.590064          1.358944          -0.600022
H          -2.703506          1.221028          -1.678531
H          -3.223700          0.622445          -0.093548
H          -2.975363          2.352656          -0.345654
C          -1.633187          -2.015316          -0.825088
C          -1.533193          -2.007743          0.558837
H          -2.381965          -1.414461          -1.334711
H          -1.223909          -2.840746          -1.400870
H          -1.058855          -2.828947          1.085794
H          -2.204906          -1.394165          1.153198
Rh          0.000761          -0.609632          -0.241657
C          1.537040          -2.005394          0.558828
H          1.063900          -2.828738          1.083522
H          2.205978          -1.390930          1.155451
39
Rh2_MN15_Def2-TZVPD

C          0.938586          1.393827          -0.250588
C          -0.304461          1.457535          -0.957561
C          0.649942          1.075824          1.137036
C          -1.334453          1.048351          -0.048438
C          -0.737270          0.855829          1.257101
C          1.781806          -1.894874          -0.892135
H          0.061920          -0.920147          -1.790043
H          1.370942          -2.823960          -1.267949
H          2.385687          -1.329988          -1.590400
C          -1.475702          0.585430          2.523878
H          -1.710128          1.528073          3.024339
H          -2.421370          0.074986          2.342469
H          -0.883155          -0.016537          3.212415
C          1.628848          1.104706          2.261879
H          1.532148          2.049550          2.802105
H          1.452971          0.298443          2.973872
H          2.657155          1.040274          1.908271
C          2.287308          1.743859          -0.784338
H          2.561171          2.763157          -0.503690
H          3.056296          1.078977          -0.385922
H          2.312920          1.676107          -1.870898
C          -0.503773          1.917295          -2.363724
H          -0.682434          2.994662          -2.374009
H          0.371225          1.717092          -2.979218
H          -1.361670          1.431986          -2.825693
C          -2.797642          0.987118          -0.328872
H          -2.996462          0.843539          -1.390198
H          -3.271705          0.172679          0.222438
H          -3.282882          1.915249          -0.019079
C          -1.441389          -2.158838          -0.773484
C          -1.095028          -2.292700          0.556009
H          -2.329412          -1.616229          -1.070890
H          -1.046108          -2.842658          -1.512320
H          -0.429965          -3.088468          0.864584
H          -1.712734          -1.864327          1.335731
Rh          0.073660          -0.592141          -0.265228
C          1.887564          -1.673992          0.464889
H          1.583378          -2.420171          1.184852
H          2.561493          -0.912151          0.834603
39
Rh2_WB97XD_6-31G(d,p)[LANL2DZ for Rh]

C          -0.850660          1.458383          -0.202385
C          -1.395203          0.412404          -1.017885
C          -0.781699          0.975447          1.171101
C          -1.514255          -0.753454          -0.189619
C          -1.184515          -0.375620          1.177661
C          2.463637          0.983972          -0.804200
H          0.979965          -0.311191          -1.747431
H          3.148542          0.331729          -1.335646
H          2.110583          1.849121          -1.355654
C          -1.359192          -1.236961          2.386882
H          -2.344178          -1.050719          2.828044
H          -1.312285          -2.300082          2.142708
H          -0.606391          -1.023675          3.148343
C          -0.459648          1.804130          2.372992
H          -1.389610          2.164439          2.825622
H          0.079529          1.230097          3.129150
H          0.135042          2.683148          2.117100
C          -0.597900          2.870091          -0.626162
H          -1.466410          3.493867          -0.391513
H          0.263774          3.297398          -0.106879
H          -0.414817          2.939494          -1.699725
C          -1.816317          0.529483          -2.449349
H          -2.864578          0.842306          -2.493194
H          -1.221215          1.269358          -2.986159
H          -1.726310          -0.421772          -2.975418
C          -2.088948          -2.072414          -0.597312
H          -1.961653          -2.252705          -1.666141
H          -1.622520          -2.898750          -0.054974
H          -3.161052          -2.097749          -0.377214
C          1.457755          -2.213987          -0.771815
C          1.551170          -2.050818          0.597462
H          0.633197          -2.760758          -1.217076
H          2.335544          -2.094254          -1.397506
H          2.502482          -1.813483          1.058498
H          0.800360          -2.471542          1.257402
Rh          0.605528          -0.183784          -0.237959
C          2.387562          0.940206          0.574704
H          3.016215          0.268170          1.145897
H          1.966284          1.772669          1.127487
39
Rh2_WB97XD_6-31G(d,p)[Def2-TZVP for Rh]

C          1.075469          1.300007          -0.169419
C          -0.096773          1.462499          -0.980236
C          0.648363          1.016385          1.190667
C          -1.233081          1.156771          -0.158725
C          -0.762460          0.926726          1.196444
C          1.750723          -1.906047          -0.861178
H          0.054525          -0.952962          -1.763336
H          1.399854          -2.759380          -1.432287
H          2.458540          -1.262419          -1.373510
C          -1.625845          0.756826          2.406203
H          -1.767992          1.728522          2.890707
H          -2.616745          0.375522          2.151968
H          -1.172944          0.083010          3.136240
C          1.535116          0.965584          2.394415
H          1.539361          1.945920          2.882436
H          1.188021          0.231146          3.123922
H          2.568860          0.731829          2.132951
C          2.488036          1.562842          -0.588698
H          2.774714          2.585875          -0.325509
H          3.187232          0.886817          -0.089762
H          2.614784          1.446035          -1.666330
C          -0.133817          1.934587          -2.400978
H          -0.203309          3.026947          -2.416911
H          0.766216          1.646801          -2.945919
H          -0.995808          1.534883          -2.936770
C          -2.670411          1.246989          -0.566004
H          -2.794218          1.089013          -1.638823
H          -3.283653          0.510183          -0.041126
H          -3.067517          2.237997          -0.324608
C          -1.537252          -2.081933          -0.837602
C          -1.372033          -2.145691          0.537447
H          -2.343027          -1.503120          -1.277148
H          -1.123914          -2.858864          -1.471978
H          -0.840601          -2.976036          0.986954
H          -2.051427          -1.617490          1.197562
Rh          0.037693          -0.617177          -0.245998
C          1.671174          -1.914310          0.523073
H          1.272250          -2.773527          1.048418
H          2.317345          -1.271163          1.110303
39
Rh2_WB97XD_Def2-TZVPD

C          -1.037736          -1.329302          -0.167293
C          0.129964          -1.456334          -0.981194
C          -0.613602          -1.035838          1.185641
C          1.257753          -1.126530          -0.167560
C          0.789033          -0.911383          1.185257
C          -1.816968          1.853233          -0.843187
H          -0.083739          0.986986          -1.755134
H          -1.506261          2.703414          -1.435583
H          -2.511265          1.180311          -1.328886
C          1.652955          -0.727991          2.386405
H          1.836160          -1.699323          2.852119
H          2.624044          -0.306400          2.131526
H          1.182222          -0.086699          3.129961
C          -1.495143          -1.010204          2.387825
H          -1.492061          -1.995804          2.859527
H          -1.152284          -0.287380          3.126540
H          -2.528358          -0.780017          2.132749
C          -2.439663          -1.630804          -0.577771
H          -2.694000          -2.659611          -0.313854
H          -3.153920          -0.978819          -0.074340
H          -2.576186          -1.518337          -1.651784
C          0.171695          -1.923617          -2.398016
H          0.266438          -3.011708          -2.415629
H          -0.735007          -1.658021          -2.937574
H          1.019996          -1.505289          -2.935754
C          2.690567          -1.178581          -0.578682
H          2.805500          -1.034678          -1.651513
H          3.282326          -0.418362          -0.068449
H          3.117748          -2.150890          -0.323784
C          1.468711          2.141854          -0.836803
C          1.331488          2.176018          0.535651
H          2.279602          1.596359          -1.301148
H          1.022664          2.915253          -1.447567
H          0.787590          2.978625          1.011996
H          2.036281          1.654746          1.168906
Rh          -0.054562          0.615422          -0.242667
C          -1.710080          1.888832          0.531951
H          -1.325769          2.766664          1.030386
H          -2.320289          1.238876          1.143985
39
Co1_M06_6-31G(d,p)[LANL2DZ for Co]

C          -1.102746          -0.912284          0.695816
C          -0.278727          -1.622496          -0.253012
C          -0.250810          -0.131040          1.539313
C          1.067767          -1.272122          -0.026793
C          1.087282          -0.313133          1.058026
C          -1.626018          1.260339          -1.721886
H          -0.816400          0.442908          -1.952079
H          -1.376465          2.018002          -2.471036
H          -2.536281          0.715617          -1.990644
C          2.312791          0.249650          1.681359
H          2.771924          -0.509607          2.328008
H          3.071413          0.538613          0.945783
H          2.093257          1.118214          2.309004
C          -0.640212          0.699259          2.710944
H          -0.402803          0.177862          3.646545
H          -0.105594          1.655356          2.720636
H          -1.710578          0.921907          2.720513
C          -2.571460          -1.107450          0.830426
H          -2.779456          -2.130804          1.166895
H          -3.016932          -0.429821          1.563517
H          -3.099848          -0.974684          -0.121344
C          -0.787200          -2.556972          -1.291885
H          -0.915202          -3.561055          -0.866819
H          -1.764457          -2.247619          -1.678021
H          -0.096582          -2.644126          -2.136054
C          2.250952          -1.855024          -0.717019
H          2.112152          -1.907901          -1.802486
H          3.167186          -1.291133          -0.518355
H          2.424333          -2.877966          -0.360507
C          1.525240          1.267485          -1.542310
C          1.105568          2.228918          -0.647441
H          2.391777          0.642693          -1.347025
H          1.209174          1.306400          -2.583466
H          0.486185          3.053406          -0.988726
H          1.614559          2.390688          0.300040
Co          -0.075389          0.495142          -0.408217
C          -1.584047          1.740136          -0.322544
H          -1.355612          2.788434          -0.149251
H          -2.380534          1.384191          0.328774
39
Co1_M06_6-31G(d,p)[Def2-TZVP for Co]

C          1.123633          0.853465          0.738677
C          0.354064          1.600752          -0.220526
C          0.218461          0.091600          1.547062
C          -1.013274          1.301336          -0.030453
C          -1.099372          0.347050          1.051378
C          1.605700          -1.244304          -1.728792
H          0.800179          -0.412337          -1.943676
H          1.365529          -1.964298          -2.517294
H          2.520755          -0.691389          -1.961664
C          -2.364201          -0.170069          1.639561
H          -2.816586          0.607811          2.268020
H          -3.109629          -0.435592          0.881705
H          -2.195559          -1.042894          2.277078
C          0.551309          -0.778642          2.708584
H          0.341514          -0.258647          3.651401
H          -0.040572          -1.700322          2.702018
H          1.606062          -1.066501          2.718320
C          2.597199          0.983484          0.913042
H          2.840741          1.993845          1.264036
H          2.992502          0.280160          1.650827
H          3.145577          0.835498          -0.025087
C          0.920348          2.533077          -1.233179
H          1.059963          3.528332          -0.791571
H          1.901581          2.204594          -1.592567
H          0.259077          2.649147          -2.097351
C          -2.155045          1.943263          -0.740736
H          -1.985161          2.011320          -1.820922
H          -3.097281          1.411259          -0.578423
H          -2.299493          2.965534          -0.369714
C          -1.545993          -1.209476          -1.574013
C          -1.177022          -2.177861          -0.664496
H          -2.390775          -0.550090          -1.396952
H          -1.231934          -1.280665          -2.614240
H          -0.598495          -3.037529          -0.990665
H          -1.708225          -2.310493          0.275402
Co          0.063459          -0.487328          -0.421601
C          1.534373          -1.784019          -0.353692
H          1.291538          -2.837052          -0.239242
H          2.334219          -1.479761          0.319280
39
Co1_M06_Def2-TZVPD

C          -1.123893          -0.887186          0.689055
C          -0.355153          -1.581854          -0.301823
C          -0.222769          -0.175464          1.536622
C          1.006874          -1.297436          -0.092371
C          1.091062          -0.404917          1.034220
C          -1.602127          1.341902          -1.655549
H          -0.799937          0.522047          -1.918699
H          -1.365346          2.095676          -2.407044
H          -2.516414          0.805446          -1.910135
C          2.349200          0.073574          1.654662
H          2.783897          -0.731561          2.254500
H          3.104067          0.357552          0.919567
H          2.183247          0.918876          2.321995
C          -0.554954          0.620242          2.744242
H          -0.329729          0.050146          3.649658
H          0.025176          1.543425          2.787785
H          -1.609200          0.891176          2.780858
C          -2.593096          -1.023345          0.848616
H          -2.837973          -2.048107          1.140911
H          -2.991277          -0.362879          1.617372
H          -3.132641          -0.827279          -0.080954
C          -0.921089          -2.459884          -1.354589
H          -1.094579          -3.462004          -0.951068
H          -1.883650          -2.096092          -1.718098
H          -0.248611          -2.563221          -2.206132
C          2.146700          -1.905396          -0.824480
H          1.976459          -1.933321          -1.902022
H          3.083960          -1.379658          -0.642849
H          2.292915          -2.937382          -0.494037
C          1.555145          1.291841          -1.516926
C          1.192938          2.211184          -0.568845
H          2.392766          0.622720          -1.371657
H          1.240163          1.410436          -2.547984
H          0.612495          3.080736          -0.847072
H          1.720565          2.295986          0.373588
Co          -0.062213          0.507732          -0.397256
C          -1.524346          1.813424          -0.262648
H          -1.274709          2.853982          -0.101184
H          -2.318822          1.484425          0.397507
39
Co1_MN15_6-31G(d,p)[LANL2DZ for Co]

C          -1.124277          -0.876245          0.695437
C          -0.272745          -1.628967          -0.204350
C          -0.298636          -0.069318          1.539551
C          1.065329          -1.281424          0.057132
C          1.052178          -0.268615          1.097682
C          -1.587175          1.199331          -1.774934
H          -0.767125          0.371262          -1.953023
H          -1.327158          1.923567          -2.551155
H          -2.492869          0.642518          -2.028901
C          2.273222          0.338117          1.707953
H          2.746760          -0.388984          2.378336
H          3.017592          0.613786          0.952989
H          2.032631          1.225603          2.298331
C          -0.733249          0.802226          2.675709
H          -0.620769          0.273104          3.628548
H          -0.134035          1.715799          2.725900
H          -1.781250          1.097342          2.579186
C          -2.607613          -1.051104          0.769615
H          -2.843771          -2.072299          1.089368
H          -3.067048          -0.366357          1.486027
H          -3.082976          -0.901362          -0.207219
C          -0.769050          -2.606785          -1.221192
H          -0.969629          -3.574748          -0.746746
H          -1.705348          -2.268097          -1.676301
H          -0.036031          -2.769020          -2.015196
C          2.279890          -1.895065          -0.567210
H          2.169596          -2.007644          -1.649995
H          3.180138          -1.306098          -0.371346
H          2.449849          -2.891687          -0.144661
C          1.598212          1.185703          -1.559970
C          1.146806          2.201114          -0.749529
H          2.441027          0.563495          -1.277414
H          1.310046          1.141536          -2.607549
H          0.521576          2.985929          -1.163755
H          1.606184          2.417179          0.211023
Co          -0.066223          0.469932          -0.422043
C          -1.557440          1.734191          -0.395351
H          -1.297035          2.778212          -0.253243
H          -2.355043          1.409853          0.268712
39
Co1_MN15_6-31G(d,p)[Def2-TZVP for Co]

C          1.154891          0.715719          0.817859
C          0.419326          1.588705          -0.061759
C          0.218698          -0.090944          1.545611
C          -0.961376          1.331925          0.106052
C          -1.087664          0.272929          1.083196
C          1.546134          -1.060068          -1.840086
H          0.722130          -0.205633          -1.945513
H          1.301086          -1.667374          -2.715139
H          2.453826          -0.472046          -1.998374
C          -2.387533          -0.262236          1.595755
H          -2.844270          0.472773          2.268317
H          -3.104502          -0.450193          0.788903
H          -2.251120          -1.187898          2.160187
C          0.529747          -1.101263          2.605934
H          0.452220          -0.650087          3.601295
H          -0.165313          -1.944745          2.565060
H          1.541648          -1.499550          2.495751
C          2.642110          0.761051          0.986482
H          2.935305          1.728261          1.409385
H          3.001483          -0.018387          1.662321
H          3.166348          0.656482          0.029061
C          1.042333          2.594555          -0.978748
H          1.296436          3.503272          -0.420676
H          1.970640          2.215247          -1.418726
H          0.364482          2.877714          -1.787802
C          -2.086593          2.089084          -0.530898
H          -1.907231          2.270156          -1.594895
H          -3.039930          1.563428          -0.427418
H          -2.201581          3.063254          -0.042765
C          -1.608712          -0.983237          -1.656079
C          -1.246529          -2.054667          -0.866976
H          -2.419910          -0.318609          -1.377170
H          -1.317540          -0.945719          -2.703217
H          -0.693282          -2.881421          -1.300563
H          -1.751242          -2.271478          0.070325
Co          0.043287          -0.432093          -0.462945
C          1.469234          -1.766791          -0.544195
H          1.188212          -2.814674          -0.555736
H          2.268967          -1.564837          0.164010
39
Co1_MN15_Def2-TZVPD

C          -1.154481          -0.761026          0.770419
C          -0.389191          -1.592422          -0.115164
C          -0.249485          0.034901          1.539427
C          0.977736          -1.316164          0.085188
C          1.066708          -0.286465          1.090546
C          -1.529087          1.129868          -1.812899
H          -0.707218          0.278743          -1.946998
H          -1.266443          1.776047          -2.649021
H          -2.431295          0.555289          -2.016872
C          2.341564          0.261443          1.632960
H          2.808897          -0.480415          2.284486
H          3.059267          0.490697          0.842661
H          2.176529          1.162229          2.222024
C          -0.597994          0.995862          2.625439
H          -0.521153          0.512194          3.601371
H          0.073953          1.853930          2.624488
H          -1.615236          1.369796          2.517092
C          -2.638432          -0.831582          0.899485
H          -2.928687          -1.817920          1.267180
H          -3.024271          -0.090940          1.597628
H          -3.136324          -0.690459          -0.063143
C          -0.974376          -2.581383          -1.065208
H          -1.221912          -3.504641          -0.535919
H          -1.898559          -2.208503          -1.510052
H          -0.279112          -2.832151          -1.865013
C          2.124624          -2.032621          -0.546521
H          1.979993          -2.168612          -1.618597
H          3.065645          -1.505739          -0.390323
H          2.232566          -3.022842          -0.099151
C          1.627428          1.037301          -1.600212
C          1.229833          2.089398          -0.816017
H          2.440219          0.388007          -1.306080
H          1.359384          1.001146          -2.649137
H          0.665525          2.901966          -1.252132
H          1.706735          2.306667          0.131208
Co          -0.044472          0.439716          -0.448995
C          -1.477274          1.771096          -0.489502
H          -1.203021          2.815531          -0.446186
H          -2.280186          1.528422          0.195698
39
Co1_WB97XD_6-31G(d,p)[LANL2DZ for Co]

C          -1.119193          -0.965910          0.582869
C          -0.248919          -1.598474          -0.377368
C          -0.311658          -0.252437          1.526436
C          1.080282          -1.251586          -0.066576
C          1.041850          -0.376451          1.088894
C          -1.631318          1.371690          -1.640629
H          -0.821845          0.571741          -1.923815
H          -1.407000          2.156483          -2.364415
H          -2.546706          0.837031          -1.896097
C          2.245919          0.159703          1.791545
H          2.680853          -0.626258          2.417550
H          3.020413          0.483202          1.091219
H          1.996908          1.000162          2.441424
C          -0.775263          0.456545          2.757536
H          -0.687632          -0.208414          3.622662
H          -0.176635          1.347422          2.955889
H          -1.818220          0.766985          2.679795
C          -2.598787          -1.172648          0.641627
H          -2.812860          -2.196717          0.962810
H          -3.080173          -0.499741          1.352397
H          -3.069837          -1.033372          -0.335277
C          -0.700605          -2.478133          -1.498972
H          -0.799015          -3.508853          -1.142505
H          -1.675320          -2.171804          -1.885113
H          0.012605          -2.477815          -2.325232
C          2.308614          -1.786578          -0.731728
H          2.204301          -1.819135          -1.818707
H          3.196090          -1.198769          -0.489042
H          2.495029          -2.807781          -0.384398
C          1.569590          1.365977          -1.473961
C          1.169602          2.280110          -0.533450
H          2.408583          0.704218          -1.300012
H          1.250154          1.460002          -2.507405
H          0.557157          3.124218          -0.824555
H          1.664943          2.363994          0.427201
Co          -0.070748          0.525247          -0.379679
C          -1.538208          1.795590          -0.218239
H          -1.304334          2.835211          -0.021715
H          -2.328699          1.431927          0.430772
39
Co1_WB97XD_6-31G(d,p)[Def2-TZVP for Co]

C          1.143010          0.832385          0.720164
C          0.383712          1.578618          -0.246730
C          0.229005          0.104674          1.548588
C          -0.987381          1.309133          -0.041140
C          -1.084559          0.377709          1.059602
C          1.596431          -1.255469          -1.712666
H          0.775218          -0.429507          -1.925053
H          1.381454          -1.951245          -2.525069
H          2.507562          -0.686541          -1.900686
C          -2.367512          -0.103758          1.657665
H          -2.794608          0.690663          2.278108
H          -3.110300          -0.353962          0.895466
H          -2.219155          -0.976833          2.295048
C          0.567555          -0.738100          2.737195
H          0.492704          -0.141440          3.651729
H          -0.113107          -1.586143          2.832474
H          1.582714          -1.133237          2.676619
C          2.627016          0.931789          0.887349
H          2.886085          1.927471          1.260061
H          3.008615          0.203404          1.603991
H          3.157747          0.792130          -0.058774
C          0.965843          2.499269          -1.272623
H          1.113147          3.491490          -0.833577
H          1.939908          2.150458          -1.623362
H          0.307641          2.611701          -2.136111
C          -2.130142          1.972081          -0.745613
H          -1.953954          2.056924          -1.820397
H          -3.070290          1.438029          -0.594098
H          -2.266702          2.983408          -0.349819
C          -1.577225          -1.204645          -1.572350
C          -1.247421          -2.163658          -0.642765
H          -2.395096          -0.514078          -1.407953
H          -1.260300          -1.307942          -2.605814
H          -0.695527          -3.044494          -0.946030
H          -1.784587          -2.253341          0.294485
Co          0.052531          -0.495919          -0.417695
C          1.481126          -1.829203          -0.351153
H          1.222075          -2.878756          -0.277754
H          2.273668          -1.563303          0.341140
39
Co1_WB97XD_Def2-TZVPD

C          1.147449          0.861700          0.671893
C          0.386918          1.560453          -0.321141
C          0.239065          0.181403          1.537442
C          -0.978844          1.306221          -0.095292
C          -1.072005          0.433080          1.045902
C          1.581783          -1.348503          -1.655433
H          0.760817          -0.534768          -1.910542
H          1.364816          -2.078622          -2.432614
H          2.490176          -0.791527          -1.873084
C          -2.347854          -0.014801          1.671523
H          -2.765171          0.804805          2.260833
H          -3.096458          -0.289879          0.927978
H          -2.199772          -0.859651          2.341244
C          0.582878          -0.591954          2.764821
H          0.534108          0.059987          3.639726
H          -0.109286          -1.417006          2.924677
H          1.587823          -1.006300          2.713481
C          2.627740          0.960583          0.825303
H          2.892299          1.963965          1.164927
H          3.011804          0.254829          1.558632
H          3.149310          0.792650          -0.117988
C          0.962159          2.430790          -1.386835
H          1.106978          3.440220          -0.994727
H          1.934656          2.071095          -1.721795
H          0.303442          2.502570          -2.250715
C          -2.121074          1.939403          -0.817126
H          -1.945632          1.993357          -1.891058
H          -3.056635          1.407998          -0.649585
H          -2.261828          2.959424          -0.453019
C          -1.595226          -1.276546          -1.508120
C          -1.266102          -2.191273          -0.545440
H          -2.404833          -0.575910          -1.367000
H          -1.284688          -1.423166          -2.535117
H          -0.715564          -3.081857          -0.808640
H          -1.795105          -2.235289          0.396296
Co          0.049220          -0.513752          -0.394688
C          1.470050          -1.855357          -0.273503
H          1.205076          -2.895384          -0.150846
H          2.263105          -1.561429          0.401539
39
TS1Co_M06_6-31G(d,p)[LANL2DZ for Co]

C          1.152156          1.095271          -0.030102
C          -0.000129          1.423223          -0.811943
C          0.707595          0.636316          1.265035
C          -1.152200          1.095217          -0.029800
C          -0.707289          0.636265          1.265214
C          1.514040          -1.737011          -1.219922
H          -0.000072          -0.796859          -1.752924
H          1.129684          -2.470570          -1.925913
H          2.248676          -1.048141          -1.632129
C          -1.561918          0.343701          2.446841
H          -1.526466          1.191598          3.143199
H          -2.612308          0.196099          2.179133
H          -1.217395          -0.540313          2.993901
C          1.562540          0.343843          2.446455
H          1.527174          1.191750          3.142806
H          1.218234          -0.540193          2.993617
H          2.612879          0.196340          2.178491
C          2.570366          1.311751          -0.420009
H          2.936856          2.253556          0.007636
H          3.230666          0.518764          -0.051116
H          2.693469          1.380001          -1.505132
C          -0.000322          2.010634          -2.180338
H          -0.000320          3.105945          -2.123712
H          0.882709          1.709714          -2.752307
H          -0.883507          1.709704          -2.752063
C          -2.570522          1.311649          -0.419322
H          -2.693934          1.379918          -1.504409
H          -3.230689          0.518634          -0.050252
H          -2.936922          2.253435          0.008440
C          -1.514302          -1.736819          -1.219794
C          -1.469477          -2.003317          0.145165
H          -2.248973          -1.047823          -1.631724
H          -1.130161          -2.470279          -1.926003
H          -1.033139          -2.927504          0.511272
H          -2.180574          -1.532106          0.817424
Co          -0.000014          -0.597667          -0.296009
C          1.469531          -2.003274          0.145092
H          1.033241          -2.927370          0.511483
H          2.180816          -1.531973          0.817088
39
TS1Co_M06_6-31G(d,p)[Def2-TZVP for Co]

C          -1.152728          -1.098008          -0.023797
C          -0.000405          -1.419615          -0.807128
C          -0.707483          -0.632986          1.266562
C          1.152505          -1.098245          -0.024537
C          0.708159          -0.633197          1.266139
C          -1.514326          1.718047          -1.227857
H          0.000193          0.806422          -1.752865
H          -1.149858          2.449876          -1.947025
H          -2.251972          1.024641          -1.627452
C          1.563405          -0.331056          2.446747
H          1.528889          -1.173350          3.149714
H          2.613560          -0.183498          2.177755
H          1.217729          0.556176          2.987979
C          -1.561928          -0.330470          2.447665
H          -1.526817          -1.172445          3.150981
H          -1.215996          0.557047          2.988271
H          -2.612286          -0.183148          2.179331
C          -2.573019          -1.317203          -0.412438
H          -2.941413          -2.253350          0.025347
H          -3.232864          -0.519239          -0.053248
H          -2.695936          -1.397278          -1.496872
C          -0.000995          -2.001627          -2.178872
H          -0.001719          -3.097215          -2.127746
H          -0.884275          -1.698438          -2.749654
H          0.882505          -1.699614          -2.749930
C          2.572493          -1.317692          -0.414145
H          2.694675          -1.397460          -1.498686
H          3.232759          -0.519979          -0.055180
H          2.940962          -2.254049          0.023122
C          1.513853          1.718344          -1.228211
C          1.464960          2.004508          0.133426
H          2.251421          1.025266          -1.628539
H          1.148951          2.450525          -1.946805
H          1.044628          2.943118          0.481995
H          2.176262          1.544010          0.813211
Co          0.000041          0.596665          -0.292677
C          -1.464653          2.004829          0.133615
H          -1.044057          2.943605          0.481433
H          -2.175460          1.544641          0.814132
39
TS1Co_M06_Def2-TZVPD

C          -1.148680          -1.096289          -0.050270
C          0.000420          -1.402764          -0.835064
C          -0.705206          -0.661650          1.245182
C          1.148926          -1.096051          -0.049499
C          0.704517          -0.661458          1.245642
C          -1.525110          1.769214          -1.174767
H          0.000098          0.806327          -1.748648
H          -1.145197          2.505154          -1.874074
H          -2.260316          1.091745          -1.593303
C          1.554934          -0.393561          2.431321
H          1.517503          -1.253012          3.107285
H          2.601634          -0.239263          2.170293
H          1.209022          0.473490          2.996142
C          -1.556459          -0.394055          2.430324
H          -1.519321          -1.253608          3.106176
H          -1.211065          0.472962          2.995511
H          -2.603014          -0.239910          2.168627
C          -2.563051          -1.311228          -0.442613
H          -2.924081          -2.258356          -0.032109
H          -3.224339          -0.531405          -0.060243
H          -2.686110          -1.360644          -1.524538
C          0.000958          -1.972532          -2.206361
H          0.001185          -3.064780          -2.159837
H          -0.879768          -1.669551          -2.772845
H          0.881899          -1.669169          -2.772309
C          2.563601          -1.310744          -0.440877
H          2.687403          -1.360367          -1.522706
H          3.224474          -0.530716          -0.058212
H          2.924551          -2.257714          -0.029935
C          1.525278          1.769115          -1.174622
C          1.472004          2.012150          0.183223
H          2.260578          1.091570          -1.592868
H          1.145557          2.504950          -1.874143
H          1.039218          2.928403          0.561137
H          2.174647          1.532041          0.851278
Co          0.000007          0.601806          -0.289681
C          -1.472174          2.012031          0.183127
H          -1.039481          2.928215          0.561315
H          -2.175002          1.531811          0.850907
39
TS1Co_MN15_6-31G(d,p)[LANL2DZ for Co]

C          1.151165          1.084424          0.070185
C          -0.000105          1.492246          -0.678593
C          0.706280          0.511195          1.323482
C          -1.151207          1.084336          0.070415
C          -0.706045          0.511144          1.323623
C          1.528811          -1.630401          -1.374863
H          -0.000140          -0.545892          -1.810045
H          1.112502          -2.290599          -2.130701
H          2.249890          -0.902694          -1.737281
C          -1.569741          0.112692          2.478484
H          -1.541809          0.898698          3.242384
H          -2.615389          -0.016093          2.186243
H          -1.220219          -0.813823          2.943601
C          1.570227          0.112826          2.478183
H          1.542441          0.898884          3.242035
H          1.220814          -0.813663          2.943432
H          2.615817          -0.015958          2.185734
C          2.580701          1.311853          -0.301358
H          2.970467          2.190493          0.225439
H          3.211818          0.460918          -0.021200
H          2.697284          1.489177          -1.373597
C          -0.000270          2.245252          -1.974174
H          -0.000368          3.323498          -1.780566
H          0.883180          2.012341          -2.573773
H          -0.883756          2.012160          -2.573652
C          -2.580828          1.311703          -0.300834
H          -2.697639          1.489057          -1.373044
H          -3.211847          0.460730          -0.020571
H          -2.970525          2.190310          0.226069
C          -1.528998          -1.630281          -1.374741
C          -1.499127          -1.997649          -0.038009
H          -2.250156          -0.902523          -1.736898
H          -1.112874          -2.290378          -2.130769
H          -1.043395          -2.931601          0.272065
H          -2.201335          -1.561642          0.665152
Co          -0.000014          -0.554784          -0.362574
C          1.499222          -1.997562          -0.038078
H          1.043547          -2.931457          0.272252
H          2.201573          -1.561439          0.664866
39
TS1Co_MN15_6-31G(d,p)[Def2-TZVP for Co]

C          1.152937          0.957459          0.515472
C          0.000121          1.632014          -0.003074
C          0.707474          -0.086704          1.408222
C          -1.152934          0.957704          0.515211
C          -0.707832          -0.086560          1.408068
C          1.518437          -0.887983          -1.912432
H          0.000221          0.243056          -1.872950
H          1.125513          -1.168969          -2.886278
H          2.247344          -0.082139          -1.928010
C          -1.568753          -0.937170          2.289735
H          -1.532348          -0.550991          3.315078
H          -2.616382          -0.926926          1.977115
H          -1.221671          -1.974401          2.315059
C          1.568060          -0.937493          2.290053
H          1.531204          -0.551578          3.315477
H          1.221043          -1.974755          2.314976
H          2.615815          -0.927100          1.977860
C          2.584707          1.320300          0.273633
H          2.973653          1.899224          1.118742
H          3.216321          0.430371          0.173134
H          2.702379          1.928539          -0.627008
C          0.000388          2.842452          -0.887333
H          0.001055          3.752043          -0.276827
H          0.884116          2.870489          -1.529872
H          -0.883772          2.871345          -1.529232
C          -2.584600          1.320747          0.273066
H          -2.702015          1.928835          -0.627712
H          -3.216332          0.430900          0.172604
H          -2.973606          1.899881          1.118002
C          -1.518328          -0.888001          -1.912543
C          -1.478366          -1.793519          -0.859969
H          -2.247219          -0.082144          -1.928080
H          -1.125349          -1.168868          -2.886402
H          -1.045431          -2.778856          -0.993534
H          -2.183851          -1.704961          -0.040077
Co          0.000037          -0.355495          -0.550697
C          1.478484          -1.793425          -0.859789
H          1.045663          -2.778813          -0.993351
H          2.183881          -1.704728          -0.039834
39
TS1Co_MN15_Def2-TZVPD

C          -1.193235          -1.015389          0.340445
C          -0.085043          -1.611103          -0.291514
C          -0.705601          -0.132344          1.377971
C          1.101008          -1.087298          0.341175
C          0.708831          -0.225146          1.408103
C          -1.453686          1.167905          -1.756510
H          0.806480          0.317888          -1.891086
H          -0.968956          1.543883          -2.648932
H          -2.118885          0.326960          -1.903855
C          1.593242          0.406116          2.427538
H          1.581631          -0.194662          3.339981
H          2.628255          0.465777          2.092346
H          1.253257          1.408718          2.686829
C          -1.537033          0.599082          2.376790
H          -1.505103          0.071385          3.333018
H          -1.165561          1.610026          2.546739
H          -2.582063          0.658114          2.074272
C          -2.632609          -1.263739          0.046538
H          -3.068040          -1.893611          0.825317
H          -3.209261          -0.336194          0.027821
H          -2.766769          -1.768491          -0.909437
C          -0.115606          -2.623633          -1.396023
H          0.746959          -3.286271          -1.329636
H          -1.010290          -3.240986          -1.324833
H          -0.108123          -2.168487          -2.387102
C          2.503752          -1.442048          -0.016868
H          2.584352          -1.751597          -1.059162
H          3.181446          -0.602200          0.149149
H          2.854967          -2.269335          0.603835
C          1.580944          1.207378          -1.721366
C          1.374874          1.888887          -0.434395
H          2.523329          0.673103          -1.817348
H          1.365469          1.807290          -2.602932
H          1.008759          2.906310          -0.467079
H          2.146025          1.745891          0.313711
Co          0.046138          0.465001          -0.433911
C          -1.497540          1.930086          -0.620051
H          -1.073287          2.922874          -0.594845
H          -2.204103          1.706061          0.167839
39
TS1Co_WB97XD_6-31G(d,p)[LANL2DZ for Co]

C          1.150790          1.094612          -0.045115
C          0.000128          1.419078          -0.829687
C          0.706347          0.656869          1.256718
C          -1.150652          1.094752          -0.045223
C          -0.706394          0.656968          1.256645
C          1.548227          -1.780232          -1.189854
H          -0.000162          -0.769780          -1.739230
H          1.147656          -2.505488          -1.890254
H          2.269235          -1.082937          -1.602346
C          -1.569963          0.385144          2.446100
H          -1.558532          1.258657          3.106356
H          -2.610362          0.205027          2.169031
H          -1.210418          -0.471032          3.021102
C          1.569763          0.384989          2.446271
H          1.558400          1.258546          3.106469
H          1.210039          -0.471099          3.021292
H          2.610163          0.204701          2.169315
C          2.577529          1.305898          -0.436653
H          2.936991          2.255534          -0.027910
H          3.228049          0.517765          -0.047824
H          2.699821          1.345521          -1.520482
C          0.000270          2.031069          -2.195252
H          0.000705          3.122024          -2.107049
H          0.882196          1.740184          -2.768016
H          -0.881959          1.740875          -2.767896
C          -2.577343          1.306206          -0.436852
H          -2.699561          1.345939          -1.520684
H          -3.227953          0.518088          -0.048140
H          -2.936753          2.255831          -0.028040
C          -1.548440          -1.780027          -1.189891
C          -1.492926          -2.026359          0.168919
H          -2.269441          -1.082622          -1.602208
H          -1.148042          -2.505242          -1.890433
H          -1.043450          -2.935609          0.546889
H          -2.179497          -1.529034          0.842501
Co          -0.000032          -0.603213          -0.298616
C          1.492823          -2.026391          0.168980
H          1.043289          -2.935535          0.547137
H          2.179504          -1.529033          0.842421
39
TS1Co_WB97XD_6-31G(d,p)[Def2-TZVP for Co]

C          -1.151227          -1.092379          0.062820
C          -0.000052          -1.479715          -0.690574
C          -0.706896          -0.522682          1.309896
C          1.151327          -1.092338          0.062496
C          0.707323          -0.522671          1.309696
C          -1.533709          1.623590          -1.356923
H          -0.000115          0.619907          -1.803629
H          -1.161553          2.283402          -2.134589
H          -2.267678          0.897065          -1.688578
C          1.569936          -0.130903          2.467745
H          1.553941          -0.931225          3.214805
H          2.611391          0.017664          2.176280
H          1.210906          0.780683          2.950513
C          -1.569203          -0.130935          2.468181
H          -1.552864          -0.931186          3.215309
H          -1.210152          0.780747          2.950751
H          -2.610769          0.017459          2.177027
C          -2.579364          -1.345141          -0.304317
H          -2.936476          -2.247135          0.202427
H          -3.231251          -0.521950          0.000757
H          -2.702707          -1.498891          -1.377858
C          -0.000233          -2.211131          -1.997471
H          -0.000342          -3.290114          -1.814193
H          -0.882626          -1.972760          -2.593672
H          0.882126          -1.972959          -2.593801
C          2.579368          -1.345096          -0.305020
H          2.702461          -1.498615          -1.378624
H          3.231367          -0.522011          0.000094
H          2.936539          -2.247225          0.201442
C          1.533457          1.623801          -1.356957
C          1.473427          2.020269          -0.029172
H          2.267590          0.897361          -1.688432
H          1.161246          2.283408          -2.134771
H          1.046612          2.978613          0.238276
H          2.171213          1.611536          0.690991
Co          -0.000046          0.570002          -0.348446
C          -1.473913          2.019852          -0.029071
H          -1.047365          2.978245          0.238620
H          -2.171694          1.610803          0.690919
39
TS1Co_WB97XD_Def2-TZVPD

C          -1.147393          -1.094922          -0.020489
C          0.000074          -1.421287          -0.797949
C          -0.704758          -0.622327          1.261349
C          1.147410          -1.094898          -0.020311
C          0.704569          -0.622304          1.261459
C          -1.533761          1.729906          -1.225517
H          -0.000004          0.778810          -1.749645
H          -1.161112          2.444056          -1.948566
H          -2.264019          1.032179          -1.612522
C          1.566196          -0.326419          2.441841
H          1.565624          -1.189976          3.111105
H          2.601127          -0.138428          2.160908
H          1.199249          0.529309          3.007227
C          -1.566581          -0.326498          2.441600
H          -1.566206          -1.190134          3.110764
H          -1.199668          0.529133          3.007155
H          -2.601445          -0.138391          2.160498
C          -2.570633          -1.317267          -0.405118
H          -2.928095          -2.252332          0.031241
H          -3.220393          -0.521565          -0.038902
H          -2.693764          -1.389573          -1.484301
C          0.000196          -2.052110          -2.150846
H          0.000313          -3.139183          -2.046847
H          -0.880341          -1.773237          -2.726685
H          0.880714          -1.773042          -2.726619
C          2.570717          -1.317216          -0.404706
H          2.693995          -1.389750          -1.483858
H          3.220373          -0.521388          -0.038577
H          2.928192          -2.252158          0.031907
C          1.533858          1.729834          -1.225484
C          1.477538          2.020705          0.122719
H          2.264089          1.032056          -1.612446
H          1.161262          2.443981          -1.948564
H          1.050910          2.951613          0.464798
H          2.172193          1.555379          0.806054
Co          0.000012          0.593702          -0.301940
C          -1.477479          2.020741          0.122696
H          -1.050823          2.951617          0.464826
H          -2.172201          1.555437          0.805976
39
Ir1_M06_6-31G(d,p)[LANL2DZ for Ir]

C          -1.049581          1.424185          0.366643
C          -1.602839          0.722035          -0.777926
C          -0.896165          0.480943          1.441158
C          -1.735104          -0.647380          -0.450686
C          -1.233157          -0.824163          0.905170
C          2.342661          1.122698          -1.057125
H          1.514052          0.541292          -1.661258
H          3.244252          0.594869          -1.382170
H          2.254132          2.109109          -1.521058
C          -1.314874          -2.083743          1.693751
H          -2.334747          -2.214827          2.076616
H          -1.078220          -2.967325          1.092220
H          -0.640055          -2.067914          2.554589
C          -0.506852          0.766791          2.848334
H          -1.401742          0.880059          3.473119
H          0.093790          -0.044784          3.270690
H          0.076096          1.688227          2.932113
C          -0.865259          2.901154          0.437343
H          -1.836958          3.407066          0.491304
H          -0.294019          3.200334          1.320682
H          -0.345363          3.288644          -0.446973
C          -1.954184          1.365432          -2.070953
H          -2.936630          1.849313          -1.996316
H          -1.233318          2.143641          -2.343722
H          -2.002941          0.640953          -2.888536
C          -2.316683          -1.713971          -1.309744
H          -2.082789          -1.562097          -2.368176
H          -1.961004          -2.708709          -1.024973
H          -3.409390          -1.725292          -1.210029
C          1.223253          -1.986990          -0.948690
C          1.859349          -1.743095          0.285178
H          0.395833          -2.690858          -1.022459
H          1.771200          -1.843862          -1.879433
H          2.902364          -1.430665          0.298647
H          1.533881          -2.256605          1.188315
Ir          0.502177          -0.089186          -0.149559
C          2.118430          1.106194          0.419950
H          2.897333          0.640220          1.020429
H          1.792649          2.055987          0.848037
39
Ir1_M06_6-31G(d,p)[Def2-TZVP for Ir]

C          -1.044605          1.417494          0.392870
C          -1.567968          0.739858          -0.773825
C          -0.895989          0.446832          1.445184
C          -1.708459          -0.637724          -0.477036
C          -1.243127          -0.841310          0.883749
C          2.302292          1.106475          -1.060308
H          1.466129          0.499053          -1.641695
H          3.200954          0.580933          -1.398018
H          2.192049          2.077786          -1.551460
C          -1.324649          -2.123351          1.638493
H          -2.355983          -2.292796          1.971624
H          -1.036201          -2.984816          1.027048
H          -0.689235          -2.111804          2.528841
C          -0.517417          0.703140          2.862881
H          -1.416514          0.808494          3.482565
H          0.076851          -0.118759          3.274590
H          0.070270          1.619329          2.969528
C          -0.860399          2.893658          0.501318
H          -1.833313          3.397558          0.550823
H          -0.304970          3.171563          1.401592
H          -0.326714          3.304409          -0.364096
C          -1.899557          1.408459          -2.061014
H          -2.886620          1.883773          -1.994804
H          -1.179593          2.197136          -2.305721
H          -1.927797          0.700648          -2.894263
C          -2.285332          -1.682642          -1.368097
H          -2.016846          -1.522895          -2.417230
H          -1.958134          -2.687983          -1.086577
H          -3.380426          -1.672294          -1.301090
C          1.222304          -1.980447          -0.930294
C          1.856393          -1.722148          0.301194
H          0.401711          -2.693355          -0.997964
H          1.775170          -1.855987          -1.861173
H          2.901677          -1.416111          0.311780
H          1.535697          -2.235288          1.206938
Ir          0.495523          -0.084279          -0.147730
C          2.108394          1.120832          0.415315
H          2.899340          0.668904          1.010607
H          1.785911          2.077214          0.830793
39
Ir1_M06_Def2-TZVPD

C          -1.084168          1.392719          0.373131
C          -1.587336          0.689730          -0.781610
C          -0.914384          0.442783          1.433742
C          -1.693068          -0.681650          -0.468601
C          -1.227308          -0.856275          0.891242
C          2.290142          1.148110          -1.046396
H          1.469089          0.524376          -1.633628
H          3.196107          0.637701          -1.374272
H          2.167578          2.111403          -1.541421
C          -1.276454          -2.126569          1.657164
H          -2.300542          -2.320864          1.987365
H          -0.965176          -2.982745          1.057064
H          -0.647163          -2.088686          2.545893
C          -0.544518          0.727960          2.842278
H          -1.443282          0.834355          3.456004
H          0.053115          -0.077632          3.269706
H          0.029106          1.649839          2.933448
C          -0.934768          2.868655          0.459954
H          -1.915930          3.350286          0.479133
H          -0.405726          3.173003          1.362348
H          -0.395563          3.273163          -0.399781
C          -1.938743          1.334862          -2.069085
H          -2.928358          1.795956          -1.998557
H          -1.236253          2.129240          -2.327149
H          -1.965598          0.620027          -2.890729
C          -2.241503          -1.748810          -1.341857
H          -1.995248          -1.585330          -2.391462
H          -1.876437          -2.736246          -1.059872
H          -3.331748          -1.777526          -1.260683
C          1.277305          -1.958669          -0.916694
C          1.900470          -1.679911          0.306749
H          0.474893          -2.685776          -0.979467
H          1.823530          -1.824377          -1.844814
H          2.932265          -1.345824          0.319236
H          1.590518          -2.190026          1.212459
Ir          0.498534          -0.073096          -0.147337
C          2.085679          1.164536          0.421543
H          2.876140          0.730058          1.022164
H          1.739460          2.109226          0.832582
39
Ir1_MN15_6-31G(d,p)[LANL2DZ for Ir]

C          -1.006934          1.439987          0.377908
C          -1.594678          0.725538          -0.742413
C          -0.832824          0.509860          1.468774
C          -1.727487          -0.641520          -0.385778
C          -1.198490          -0.798003          0.965949
C          2.272615          1.057623          -1.129427
H          1.359453          0.452450          -1.669441
H          3.122668          0.485096          -1.506555
H          2.150877          2.015584          -1.637737
C          -1.234449          -2.069705          1.754310
H          -2.250971          -2.258018          2.116654
H          -0.935383          -2.928042          1.143465
H          -0.571070          -2.020117          2.621231
C          -0.382862          0.832769          2.858719
H          -1.247198          1.074418          3.487496
H          0.140819          -0.012608          3.311340
H          0.294034          1.691004          2.869244
C          -0.795074          2.922288          0.425732
H          -1.753698          3.441370          0.532886
H          -0.168168          3.210172          1.273356
H          -0.319767          3.287440          -0.490848
C          -2.001117          1.351698          -2.038389
H          -3.016374          1.756155          -1.952481
H          -1.339183          2.179711          -2.306020
H          -1.996861          0.625141          -2.854190
C          -2.353253          -1.722564          -1.209276
H          -2.142777          -1.593158          -2.274101
H          -2.003068          -2.713182          -0.907024
H          -3.441097          -1.709266          -1.075788
C          1.141850          -2.022899          -0.945605
C          1.817772          -1.759392          0.264544
H          0.289452          -2.697952          -0.968889
H          1.661416          -1.916347          -1.894721
H          2.862991          -1.459746          0.238290
H          1.503585          -2.235967          1.189788
Ir          0.488398          -0.088418          -0.169389
C          2.135089          1.087824          0.351076
H          2.922261          0.608272          0.925983
H          1.830465          2.044780          0.774306
39
Ir1_MN15_6-31G(d,p)[Def2-TZVP for Ir]

C          -0.941480          1.472127          0.394616
C          -1.534296          0.794423          -0.739556
C          -0.804774          0.517891          1.470493
C          -1.728902          -0.570845          -0.400357
C          -1.233633          -0.762843          0.954985
C          2.276722          0.959366          -1.125837
H          1.331256          0.378282          -1.653035
H          3.100128          0.354093          -1.512115
H          2.179928          1.911765          -1.650579
C          -1.325265          -2.043767          1.727131
H          -2.353912          -2.202539          2.068190
H          -1.043697          -2.905268          1.112373
H          -0.677390          -2.026986          2.606974
C          -0.350956          0.803987          2.869266
H          -1.209554          1.063536          3.498299
H          0.143566          -0.064819          3.310866
H          0.354431          1.638581          2.897032
C          -0.670945          2.945879          0.463112
H          -1.611277          3.501990          0.541151
H          -0.063205          3.201861          1.334528
H          -0.149631          3.300709          -0.432628
C          -1.903838          1.452289          -2.032688
H          -2.901404          1.898667          -1.949315
H          -1.205587          2.254721          -2.287129
H          -1.924538          0.735781          -2.857291
C          -2.395049          -1.613748          -1.244079
H          -2.160136          -1.488651          -2.304419
H          -2.100643          -2.623202          -0.944692
H          -3.482739          -1.545372          -1.128822
C          1.060918          -2.045402          -0.946239
C          1.743100          -1.806875          0.267346
H          0.195576          -2.704228          -0.974977
H          1.594218          -1.970177          -1.891459
H          2.802000          -1.557317          0.242434
H          1.417191          -2.288078          1.186900
Ir          0.477952          -0.104659          -0.168252
C          2.161856          1.013193          0.351243
H          2.941869          0.514837          0.920271
H          1.900478          1.986529          0.766234
39
Ir1_MN15_Def2-TZVPD

C          -1.053223          1.400006          0.384332
C          -1.595557          0.673985          -0.738231
C          -0.841201          0.468653          1.462315
C          -1.682268          -0.695609          -0.390874
C          -1.174027          -0.839876          0.960242
C          2.224508          1.078891          -1.129699
H          1.316600          0.439371          -1.657699
H          3.079041          0.502215          -1.478482
H          2.091946          2.003316          -1.686929
C          -1.157768          -2.115853          1.733438
H          -2.166676          -2.364130          2.068283
H          -0.800170          -2.947799          1.124003
H          -0.520922          -2.040029          2.613389
C          -0.404724          0.798883          2.850290
H          -1.272697          1.011930          3.477640
H          0.141083          -0.029165          3.300052
H          0.244011          1.673930          2.864552
C          -0.892940          2.883668          0.443584
H          -1.866945          3.367149          0.539714
H          -0.289525          3.186371          1.298122
H          -0.421495          3.271000          -0.461479
C          -2.021344          1.289551          -2.027555
H          -3.049897          1.648076          -1.943505
H          -1.397944          2.145265          -2.285749
H          -1.984085          0.572368          -2.845894
C          -2.265989          -1.788830          -1.220841
H          -2.049941          -1.651521          -2.279684
H          -1.891422          -2.766047          -0.917804
H          -3.351404          -1.807097          -1.099778
C          1.207421          -1.974038          -0.914634
C          1.878430          -1.659138          0.279702
H          0.395044          -2.691214          -0.917204
H          1.720056          -1.875539          -1.863944
H          2.909297          -1.326493          0.237685
H          1.598590          -2.139651          1.209590
Ir          0.482259          -0.067911          -0.170249
C          2.080707          1.174209          0.335987
H          2.875614          0.744668          0.931568
H          1.745782          2.135196          0.714428
39
Ir1_WB97XD_6-31G(d,p)[LANL2DZ for Ir]

C          -1.048377          1.418921          0.328626
C          -1.568321          0.681688          -0.809005
C          -0.901740          0.502180          1.430102
C          -1.690054          -0.681436          -0.445502
C          -1.217835          -0.815355          0.926288
C          2.287946          1.129103          -1.063283
H          1.423941          0.499777          -1.633846
H          3.171520          0.605351          -1.429507
H          2.142550          2.095699          -1.545186
C          -1.290543          -2.069598          1.736977
H          -2.317912          -2.223969          2.080523
H          -0.999386          -2.945420          1.152414
H          -0.645605          -2.016862          2.615270
C          -0.548208          0.846716          2.840948
H          -1.461958          1.043385          3.410730
H          -0.012263          0.030916          3.328086
H          0.080145          1.737124          2.890764
C          -0.901704          2.907019          0.388897
H          -1.878986          3.371673          0.550806
H          -0.250140          3.214200          1.208573
H          -0.491071          3.308836          -0.540263
C          -1.942479          1.283689          -2.125020
H          -2.974912          1.645519          -2.081027
H          -1.304605          2.133872          -2.373517
H          -1.874992          0.554658          -2.933884
C          -2.268663          -1.777644          -1.281178
H          -2.019938          -1.656730          -2.337047
H          -1.917926          -2.759463          -0.958290
H          -3.359329          -1.773570          -1.186647
C          1.237902          -1.998526          -0.908969
C          1.838118          -1.744977          0.338723
H          0.407220          -2.692364          -0.991510
H          1.812667          -1.873998          -1.822163
H          2.879574          -1.441507          0.377702
H          1.478882          -2.243587          1.233392
Ir          0.503723          -0.079746          -0.149365
C          2.116943          1.119331          0.416356
H          2.912302          0.656576          0.991434
H          1.795667          2.063665          0.850542
39
Ir1_WB97XD_6-31G(d,p)[Def2-TZVP for Ir]

C          -0.998059          1.448562          0.330261
C          -1.520530          0.729252          -0.812614
C          -0.880182          0.521575          1.427676
C          -1.690373          -0.630591          -0.451189
C          -1.248917          -0.779706          0.925330
C          2.291899          1.043073          -1.056341
H          1.393118          0.430379          -1.612787
H          3.151736          0.487171          -1.432645
H          2.168202          2.002853          -1.558288
C          -1.361151          -2.036562          1.731045
H          -2.396948          -2.171358          2.056659
H          -1.078523          -2.916743          1.148550
H          -0.730295          -2.000628          2.620376
C          -0.525036          0.853589          2.843355
H          -1.435015          1.085576          3.405478
H          -0.024395          0.018743          3.336060
H          0.137070          1.718981          2.898693
C          -0.801939          2.932665          0.395900
H          -1.765970          3.429987          0.538587
H          -0.157652          3.216875          1.229521
H          -0.359388          3.322458          -0.523842
C          -1.870805          1.344581          -2.130921
H          -2.894932          1.729563          -2.092893
H          -1.212304          2.181072          -2.372711
H          -1.814505          0.617175          -2.942302
C          -2.300219          -1.705534          -1.295193
H          -2.033542          -1.595618          -2.347946
H          -1.992357          -2.700252          -0.967945
H          -3.390923          -1.658318          -1.215019
C          1.169984          -2.021265          -0.904133
C          1.771569          -1.785343          0.348000
H          0.327737          -2.700876          -0.992694
H          1.760434          -1.929652          -1.811782
H          2.826001          -1.528573          0.390893
H          1.399685          -2.285605          1.237257
Ir          0.496972          -0.093567          -0.148716
C          2.142048          1.060606          0.419497
H          2.931008          0.582097          0.990764
H          1.855159          2.019911          0.845093
39
Ir1_WB97XD_Def2-TZVPD

C          -1.065353          1.404306          0.319526
C          -1.540153          0.666775          -0.825958
C          -0.921745          0.484397          1.414030
C          -1.656640          -0.695282          -0.467760
C          -1.231158          -0.825966          0.910454
C          2.264800          1.122146          -1.035653
H          1.396148          0.466732          -1.601565
H          3.144777          0.594707          -1.397402
H          2.108514          2.066601          -1.550990
C          -1.300588          -2.081730          1.712405
H          -2.330025          -2.255290          2.031839
H          -0.984941          -2.948574          1.132213
H          -0.678428          -2.023330          2.603181
C          -0.600582          0.830460          2.828797
H          -1.523994          1.031727          3.376192
H          -0.081821          0.016102          3.330756
H          0.027205          1.717207          2.891700
C          -0.931765          2.889503          0.391188
H          -1.910631          3.343486          0.557277
H          -0.284673          3.195546          1.211176
H          -0.528781          3.302618          -0.533045
C          -1.900001          1.264836          -2.143728
H          -2.937833          1.604788          -2.118330
H          -1.277803          2.127467          -2.377008
H          -1.804298          0.542434          -2.952073
C          -2.210185          -1.790572          -1.315087
H          -1.955627          -1.658032          -2.365253
H          -1.850276          -2.767740          -0.997655
H          -3.299221          -1.802321          -1.231367
C          1.270476          -1.977872          -0.875081
C          1.846220          -1.706444          0.374640
H          0.458981          -2.688917          -0.963696
H          1.861323          -1.866626          -1.776277
H          2.883450          -1.400572          0.427225
H          1.485927          -2.210544          1.262496
Ir          0.502505          -0.072647          -0.144619
C          2.098236          1.149576          0.431531
H          2.892988          0.705381          1.015849
H          1.766788          2.096137          0.844558
39
TS1Ir_M06_6-31G(d,p)[LANL2DZ for Ir]

C          -1.279275          1.246476          -0.343821
C          -1.526875          0.018823          -1.070161
C          -1.173544          0.923692          1.059701
C          -1.471719          -1.056884          -0.128450
C          -1.244441          -0.495721          1.193229
C          2.274739          1.263603          -0.740967
H          1.316846          0.362947          -1.531781
H          3.161691          0.709469          -1.053015
H          2.031427          2.115566          -1.376592
C          -1.251822          -1.251740          2.475365
H          -2.259903          -1.249563          2.909177
H          -0.964696          -2.298383          2.335314
H          -0.573013          -0.810147          3.211883
C          -1.053085          1.890925          2.183105
H          -2.042438          2.068350          2.623531
H          -0.402257          1.513659          2.978303
H          -0.669115          2.861682          1.855893
C          -1.296958          2.619332          -0.922971
H          -2.309407          3.040243          -0.898383
H          -0.646487          3.303152          -0.366981
H          -0.966349          2.619150          -1.966736
C          -1.831527          -0.098437          -2.523305
H          -2.914889          -0.052750          -2.689536
H          -1.374670          0.710509          -3.100722
H          -1.471937          -1.045733          -2.936161
C          -1.740927          -2.493223          -0.407826
H          -1.556201          -2.747858          -1.455836
H          -1.129379          -3.154052          0.216810
H          -2.790698          -2.726994          -0.191451
C          1.615789          -1.875080          -0.667572
C          1.847447          -1.592830          0.691905
H          0.896866          -2.635266          -0.967584
H          2.399102          -1.687318          -1.399168
H          2.815466          -1.203504          1.001927
H          1.310326          -2.136108          1.468097
Ir          0.530770          -0.043564          -0.127282
C          1.984323          1.343757          0.658886
H          2.678022          0.902862          1.369185
H          1.479661          2.238381          1.021871
39
TS1Ir_M06_6-31G(d,p)[Def2-TZVP for Ir]

C          -1.270898          1.245197          -0.344708
C          -1.513994          0.015248          -1.065493
C          -1.156404          0.923794          1.057101
C          -1.464657          -1.057613          -0.120563
C          -1.236541          -0.493681          1.196212
C          2.256060          1.244312          -0.741450
H          1.273889          0.320032          -1.541538
H          3.142555          0.687725          -1.051428
H          2.015415          2.086045          -1.391829
C          -1.241790          -1.246839          2.481788
H          -2.249548          -1.245173          2.916092
H          -0.952946          -2.293554          2.344949
H          -0.563721          -0.802686          3.217621
C          -1.038345          1.894694          2.179490
H          -2.028034          2.066267          2.621230
H          -0.383509          1.524357          2.974805
H          -0.661123          2.867297          1.849866
C          -1.292454          2.618321          -0.927080
H          -2.304421          3.039711          -0.894177
H          -0.636988          3.303451          -0.378686
H          -0.971632          2.616690          -1.973931
C          -1.821654          -0.106464          -2.519093
H          -2.905409          -0.061180          -2.682050
H          -1.366584          0.700689          -3.100624
H          -1.463476          -1.054788          -2.931184
C          -1.734307          -2.496264          -0.396276
H          -1.562790          -2.751019          -1.446517
H          -1.113324          -3.156580          0.219717
H          -2.780451          -2.732507          -0.166025
C          1.611063          -1.868141          -0.664183
C          1.847512          -1.577932          0.691518
H          0.897721          -2.636880          -0.957192
H          2.395692          -1.690597          -1.397376
H          2.819904          -1.192757          0.994325
H          1.320775          -2.124097          1.473425
Ir          0.525144          -0.042789          -0.129382
C          1.973449          1.348352          0.653780
H          2.668317          0.917918          1.369686
H          1.471313          2.248512          1.006958
39
TS1Ir_M06_Def2-TZVPD

C          -1.207826          1.312874          0.285109
C          -1.606145          0.506391          -0.829660
C          -0.987307          0.442168          1.415132
C          -1.576434          -0.856488          -0.424825
C          -1.188908          -0.896911          0.967131
C          2.170882          1.275587          -0.929782
H          1.130683          0.317567          -1.658762
H          3.030663          0.728349          -1.308082
H          1.864165          2.101134          -1.565420
C          -1.145641          -2.121802          1.804289
H          -2.159476          -2.414658          2.090057
H          -0.708194          -2.968639          1.272493
H          -0.578072          -1.967782          2.721687
C          -0.678535          0.857756          2.807314
H          -1.598638          0.944071          3.391636
H          -0.037109          0.132841          3.309457
H          -0.177174          1.824401          2.844546
C          -1.192461          2.798948          0.293129
H          -2.213937          3.188347          0.292147
H          -0.695359          3.199692          1.175813
H          -0.693877          3.204416          -0.589984
C          -2.016068          1.022510          -2.159074
H          -3.080936          1.272082          -2.151132
H          -1.473804          1.930561          -2.425246
H          -1.856356          0.287350          -2.947420
C          -2.004308          -2.020967          -1.240273
H          -1.732765          -1.904412          -2.289920
H          -1.570578          -2.954102          -0.880739
H          -3.090918          -2.134200          -1.191857
C          1.517408          -1.877355          -0.810822
C          1.987771          -1.510418          0.455001
H          0.773262          -2.658660          -0.922441
H          2.147000          -1.740289          -1.682078
H          2.985260          -1.095612          0.552686
H          1.625964          -2.011926          1.346219
Ir          0.512134          -0.032008          -0.182094
C          1.998182          1.389614          0.474567
H          2.742764          0.972295          1.139688
H          1.509459          2.280315          0.854479
39
TS1Ir_MN15_6-31G(d,p)[LANL2DZ for Ir]

C          -1.037693          1.445968          -0.267857
C          -1.477271          0.322231          -1.078673
C          -1.007366          1.022381          1.114482
C          -1.604583          -0.808194          -0.209425
C          -1.310038          -0.374575          1.152116
C          2.379674          0.997733          -0.727045
H          1.339891          0.239534          -1.505702
H          3.187668          0.397235          -1.143593
H          2.193202          1.930733          -1.256873
C          -1.470063          -1.202801          2.388195
H          -2.469445          -1.048323          2.810986
H          -1.369174          -2.270367          2.175297
H          -0.734596          -0.931930          3.150323
C          -0.742608          1.891121          2.302779
H          -1.694180          2.228154          2.729786
H          -0.197285          1.350612          3.080923
H          -0.171895          2.783966          2.034084
C          -0.798373          2.843697          -0.752083
H          -1.702468          3.452964          -0.647411
H          -0.002206          3.329324          -0.177673
H          -0.508758          2.852514          -1.806437
C          -1.785430          0.356981          -2.543953
H          -2.839816          0.611888          -2.698131
H          -1.180660          1.104683          -3.062448
H          -1.600149          -0.611992          -3.013261
C          -2.063921          -2.182394          -0.582868
H          -1.915284          -2.378705          -1.647740
H          -1.525533          -2.948723          -0.014605
H          -3.130921          -2.298507          -0.363354
C          1.353864          -2.051981          -0.733276
C          1.473134          -1.925911          0.663769
H          0.562055          -2.651186          -1.175205
H          2.231612          -1.921529          -1.361033
H          2.440209          -1.718792          1.111938
H          0.763327          -2.425622          1.318994
Ir          0.509006          -0.117717          -0.124116
C          2.169897          0.958864          0.696353
H          2.842437          0.362599          1.304464
H          1.813142          1.866942          1.178508
39
TS1Ir_MN15_6-31G(d,p)[Def2-TZVP for Ir]

C          -0.976613          1.474212          -0.304614
C          -1.449964          0.341901          -1.079228
C          -0.948283          1.086078          1.086073
C          -1.621961          -0.755766          -0.175218
C          -1.308294          -0.294209          1.168185
C          2.401324          0.871245          -0.728117
H          1.309197          0.145644          -1.512296
H          3.182048          0.220305          -1.121420
H          2.269734          1.793959          -1.291939
C          -1.489878          -1.080201          2.430499
H          -2.482554          -0.883248          2.851045
H          -1.420471          -2.156364          2.250346
H          -0.744343          -0.809079          3.182872
C          -0.654026          1.980916          2.249729
H          -1.595253          2.350497          2.672290
H          -0.116222          1.450494          3.040217
H          -0.064902          2.852992          1.953935
C          -0.691710          2.850500          -0.829231
H          -1.570386          3.496081          -0.726953
H          0.131078          3.321032          -0.280292
H          -0.418861          2.822143          -1.887756
C          -1.767394          0.343488          -2.544629
H          -2.814621          0.625504          -2.699177
H          -1.144468          1.056878          -3.089576
H          -1.614959          -0.643633          -2.987753
C          -2.140964          -2.121494          -0.505975
H          -2.021638          -2.349870          -1.568153
H          -1.623188          -2.895828          0.070611
H          -3.207093          -2.188925          -0.263818
C          1.254381          -2.097909          -0.716844
C          1.407949          -1.950808          0.676102
H          0.439863          -2.687765          -1.130114
H          2.127500          -2.025148          -1.361039
H          2.396580          -1.787607          1.096249
H          0.703220          -2.426112          1.355637
Ir          0.498362          -0.138211          -0.123677
C          2.185964          0.891611          0.690899
H          2.832544          0.291738          1.323666
H          1.870153          1.831207          1.140762
39
TS1Ir_MN15_Def2-TZVPD

C          -1.191435          1.309145          0.308358
C          -1.646667          0.460407          -0.759306
C          -0.887051          0.476986          1.450637
C          -1.570407          -0.888919          -0.311785
C          -1.088835          -0.881168          1.056343
C          2.103222          1.244071          -1.061952
H          1.046008          0.293977          -1.709779
H          2.948958          0.670645          -1.429159
H          1.792792          2.044088          -1.723896
C          -0.931427          -2.096406          1.907838
H          -1.908294          -2.453539          2.239095
H          -0.457972          -2.910468          1.354936
H          -0.330349          -1.890009          2.792085
C          -0.492783          0.960696          2.806562
H          -1.380456          1.156269          3.411535
H          0.114263          0.223060          3.329350
H          0.080899          1.885331          2.748883
C          -1.195854          2.801922          0.280435
H          -2.203385          3.179008          0.467615
H          -0.545099          3.221082          1.046491
H          -0.875651          3.183780          -0.689946
C          -2.165956          0.923334          -2.078599
H          -3.237389          1.122200          -2.003469
H          -1.682158          1.846060          -2.396552
H          -2.018752          0.171391          -2.852058
C          -2.038668          -2.094387          -1.055849
H          -1.831786          -2.014344          -2.122411
H          -1.570439          -3.004439          -0.682029
H          -3.117395          -2.210686          -0.930475
C          1.420250          -1.902607          -0.818277
C          2.019183          -1.445754          0.370310
H          0.671858          -2.685824          -0.791718
H          1.954344          -1.824727          -1.756219
H          3.014769          -1.018181          0.329952
H          1.756924          -1.887841          1.324036
Ir          0.490853          -0.027973          -0.211691
C          1.961996          1.416781          0.345802
H          2.728722          1.031059          1.002991
H          1.480456          2.321397          0.697836
39
TS1Ir_WB97XD_6-31G(d,p)[LANL2DZ for Ir]

C          -1.089027          1.420979          0.071316
C          -1.546408          0.482486          -0.927989
C          -0.959026          0.713046          1.329253
C          -1.613676          -0.806109          -0.320767
C          -1.237807          -0.666457          1.078294
C          2.285470          1.104645          -0.908493
H          1.219238          0.259298          -1.608506
H          3.104091          0.506452          -1.303589
H          2.041808          1.982210          -1.502049
C          -1.302425          -1.756403          2.099440
H          -2.325127          -1.845476          2.478723
H          -1.022458          -2.722996          1.674557
H          -0.644497          -1.552725          2.945818
C          -0.662461          1.324319          2.661280
H          -1.601268          1.579963          3.162808
H          -0.110318          0.636916          3.303869
H          -0.077829          2.240519          2.565007
C          -0.980652          2.902056          -0.114894
H          -1.951917          3.372922          0.064613
H          -0.266037          3.345956          0.580977
H          -0.668298          3.156450          -1.129641
C          -1.938564          0.817049          -2.332315
H          -3.000327          1.081825          -2.361373
H          -1.371576          1.665939          -2.717399
H          -1.782459          -0.028743          -3.003358
C          -2.130957          -2.054610          -0.960429
H          -1.866416          -2.105095          -2.018179
H          -1.747303          -2.950396          -0.468349
H          -3.222416          -2.080134          -0.881769
C          1.345093          -2.024114          -0.796728
C          1.790448          -1.737607          0.505721
H          0.525650          -2.715944          -0.962258
H          2.027043          -1.923693          -1.634770
H          2.820421          -1.431351          0.659209
H          1.327060          -2.214562          1.363435
Ir          0.513566          -0.082704          -0.164766
C          2.120746          1.171407          0.515749
H          2.841973          0.673971          1.153087
H          1.721843          2.092743          0.929524
39
TS1Ir_WB97XD_6-31G(d,p)[Def2-TZVP for Ir]

C          -1.031857          1.457197          -0.078258
C          -1.491576          0.439595          -0.995504
C          -0.951511          0.866936          1.239981
C          -1.619539          -0.780873          -0.265860
C          -1.277409          -0.517407          1.120424
C          2.335097          0.985397          -0.838772
H          1.242961          0.185413          -1.571152
H          3.139595          0.359059          -1.220385
H          2.148543          1.875171          -1.435780
C          -1.405250          -1.495299          2.246344
H          -2.427421          -1.474398          2.636906
H          -1.199023          -2.516835          1.919782
H          -0.725131          -1.255775          3.065599
C          -0.667468          1.593363          2.517459
H          -1.612919          1.887273          2.984164
H          -0.120849          0.967143          3.224507
H          -0.087401          2.501942          2.348179
C          -0.856360          2.911098          -0.396982
H          -1.790400          3.451288          -0.215893
H          -0.083828          3.369937          0.224125
H          -0.581376          3.060455          -1.442807
C          -1.852984          0.649863          -2.433875
H          -2.907971          0.931685          -2.507572
H          -1.261061          1.447023          -2.886267
H          -1.703445          -0.257048          -3.021659
C          -2.159420          -2.074077          -0.791458
H          -1.934170          -2.204850          -1.851372
H          -1.756556          -2.931518          -0.248154
H          -3.247215          -2.091538          -0.672299
C          1.289120          -2.062878          -0.760341
C          1.653521          -1.823029          0.577145
H          0.462970          -2.724796          -1.000615
H          2.041146          -1.992061          -1.540293
H          2.686733          -1.584000          0.810108
H          1.114348          -2.304464          1.387556
Ir          0.510116          -0.110236          -0.149683
C          2.150247          1.059445          0.579999
H          2.843192          0.533581          1.226523
H          1.792688          1.999480          0.990557
39
TS1Ir_WB97XD_Def2-TZVPD

C          -1.107843          1.406613          -0.038653
C          -1.532766          0.381134          -0.964014
C          -0.969224          0.797287          1.263417
C          -1.586960          -0.860501          -0.261671
C          -1.227209          -0.599710          1.120581
C          2.280765          1.072348          -0.874416
H          1.227018          0.266875          -1.585278
H          3.102437          0.472125          -1.252968
H          2.069760          1.948471          -1.477881
C          -1.283314          -1.601225          2.224642
H          -2.294293          -1.639512          2.635801
H          -1.036231          -2.602074          1.872851
H          -0.600424          -1.345284          3.032651
C          -0.701350          1.517659          2.541580
H          -1.649741          1.819064          2.991742
H          -0.175328          0.887618          3.256126
H          -0.111971          2.418983          2.384567
C          -1.015976          2.864565          -0.348084
H          -2.001503          3.327648          -0.269310
H          -0.354257          3.381439          0.345167
H          -0.649852          3.036429          -1.359365
C          -1.933922          0.595188          -2.385489
H          -2.999087          0.832500          -2.430970
H          -1.390334          1.422336          -2.838231
H          -1.761923          -0.294594          -2.987867
C          -2.066245          -2.169005          -0.792962
H          -1.855825          -2.274655          -1.855840
H          -1.611231          -3.008299          -0.268813
H          -3.146674          -2.245987          -0.653667
C          1.391909          -1.986869          -0.785806
C          1.766448          -1.728260          0.540298
H          0.599729          -2.689006          -1.011008
H          2.119018          -1.868626          -1.579050
H          2.783725          -1.426270          0.754159
H          1.268887          -2.232941          1.358633
Ir          0.508987          -0.077936          -0.154798
C          2.107695          1.155152          0.546969
H          2.822582          0.664436          1.191647
H          1.721462          2.084157          0.947983
39
Ir2_M06_6-31G(d,p)[LANL2DZ for Ir]

C          -1.322586          1.235749          0.144783
C          -1.663291          0.255673          -0.839819
C          -1.008164          0.540116          1.386638
C          -1.465908          -1.046873          -0.254047
C          -1.109543          -0.858913          1.136888
C          2.110294          1.403142          -0.864643
H          0.745517          -0.069785          -1.830267
H          2.989132          0.841012          -1.178047
H          1.723737          2.101336          -1.603049
C          -0.936444          -1.951157          2.131432
H          -1.914625          -2.271331          2.511429
H          -0.459919          -2.834597          1.691546
H          -0.339217          -1.631675          2.990780
C          -0.738339          1.167559          2.710074
H          -1.659328          1.207909          3.304937
H          0.001075          0.598841          3.283323
H          -0.369411          2.192505          2.615446
C          -1.454114          2.708569          -0.037845
H          -2.511409          3.000486          -0.021679
H          -0.954310          3.270817          0.755996
H          -1.038701          3.035427          -0.997701
C          -2.178265          0.537338          -2.207257
H          -3.269488          0.649285          -2.173871
H          -1.764007          1.464190          -2.614598
H          -1.948738          -0.272821          -2.904879
C          -1.799498          -2.346659          -0.900742
H          -1.530936          -2.352115          -1.961975
H          -1.287832          -3.185835          -0.419346
H          -2.876773          -2.540980          -0.828746
C          1.743571          -1.796503          -0.704360
C          2.096233          -1.306611          0.562968
H          1.073076          -2.647909          -0.809518
H          2.401466          -1.628232          -1.553098
H          3.039612          -0.776457          0.683729
H          1.721878          -1.782252          1.468051
Ir          0.516709          -0.011959          -0.247164
C          1.844162          1.603879          0.496432
H          2.511650          1.234166          1.270047
H          1.222340          2.446965          0.790094
39
Ir2_M06_6-31G(d,p)[Def2-TZVP for Ir]

C          -1.315874          1.231275          0.167255
C          -1.657818          0.262187          -0.825276
C          -0.983651          0.522987          1.394857
C          -1.462910          -1.046191          -0.254790
C          -1.085878          -0.873532          1.129582
C          2.080007          1.399112          -0.888685
H          0.722421          -0.059026          -1.823722
H          2.963885          0.850587          -1.213240
H          1.689205          2.102885          -1.620211
C          -0.905327          -1.977579          2.111879
H          -1.881830          -2.309536          2.485627
H          -0.420580          -2.852606          1.663970
H          -0.312302          -1.664028          2.976322
C          -0.704966          1.135760          2.725082
H          -1.621892          1.167095          3.326465
H          0.039701          0.562649          3.287301
H          -0.337827          2.162240          2.640147
C          -1.450256          2.707298          0.000305
H          -2.508525          2.995451          0.013019
H          -0.957325          3.261898          0.803740
H          -1.030670          3.048168          -0.952949
C          -2.183931          0.559997          -2.186581
H          -3.274216          0.676118          -2.142099
H          -1.769857          1.489376          -2.588903
H          -1.964052          -0.243350          -2.895282
C          -1.796336          -2.341017          -0.914758
H          -1.539372          -2.333339          -1.978895
H          -1.275503          -3.183337          -0.448863
H          -2.871752          -2.541835          -0.834163
C          1.736098          -1.770735          -0.732312
C          2.096890          -1.295379          0.537788
H          1.076993          -2.630986          -0.842263
H          2.393772          -1.598575          -1.580904
H          3.043112          -0.769228          0.656667
H          1.740215          -1.790695          1.439915
Ir          0.508525          -0.009375          -0.244553
C          1.833431          1.600657          0.476072
H          2.522616          1.245350          1.237753
H          1.220487          2.447594          0.778678
39
Ir2_M06_Def2-TZVPD

C          -1.396002          1.098718          -0.330338
C          -1.564227          -0.169729          -0.980132
C          -1.185008          0.840401          1.076581
C          -1.347719          -1.197508          -0.006419
C          -1.138962          -0.561813          1.271419
C          2.135778          1.432354          -0.722039
H          0.890218          -0.048879          -1.757326
H          3.045163          0.896901          -0.973965
H          1.789508          2.121398          -1.482857
C          -1.015493          -1.255331          2.577353
H          -1.999114          -1.347735          3.046953
H          -0.618121          -2.265022          2.470305
H          -0.374100          -0.708693          3.269679
C          -1.147071          1.858370          2.154729
H          -2.131385          1.919943          2.628114
H          -0.428512          1.605420          2.935310
H          -0.912440          2.853772          1.778848
C          -1.596951          2.435626          -0.947460
H          -2.628135          2.775167          -0.818462
H          -0.950321          3.191129          -0.498364
H          -1.387475          2.416247          -2.017121
C          -1.955015          -0.382380          -2.396661
H          -3.043954          -0.447021          -2.471388
H          -1.628554          0.436853          -3.036148
H          -1.542165          -1.307444          -2.798126
C          -1.484469          -2.660136          -0.220584
H          -1.323840          -2.934791          -1.263133
H          -0.779268          -3.226964          0.390440
H          -2.488163          -2.993120          0.056848
C          1.874876          -1.713163          -0.581325
C          2.026106          -1.302730          0.743062
H          1.268477          -2.576366          -0.832214
H          2.639565          -1.478345          -1.311271
H          2.920231          -0.763739          1.036399
H          1.546464          -1.850409          1.547356
Ir          0.528217          -0.003876          -0.203541
C          1.780810          1.627090          0.609573
H          2.409945          1.275175          1.416944
H          1.133347          2.456380          0.869266
39
Ir2_MN15_6-31G(d,p)[LANL2DZ for Ir]

C          1.335576          -1.201144          0.185172
C          1.691325          -0.204727          -0.780578
C          0.947907          -0.524125          1.421149
C          1.428884          1.089575          -0.194343
C          1.014702          0.881177          1.181927
C          -2.026903          -1.451819          -0.954889
H          -0.666807          0.077391          -1.845236
H          -2.903959          -0.899539          -1.286045
H          -1.594547          -2.123690          -1.689651
C          0.746339          1.976838          2.164382
H          1.690459          2.360150          2.566975
H          0.227387          2.817252          1.690467
H          0.140871          1.626638          3.004063
C          0.646456          -1.188288          2.728635
H          1.570540          -1.324912          3.301690
H          -0.039123          -0.588580          3.332409
H          0.197836          -2.175117          2.588393
C          1.515256          -2.677169          0.004476
H          2.571983          -2.943516          0.118507
H          0.955010          -3.249353          0.748338
H          1.194666          -2.998349          -0.991101
C          2.279500          -0.461268          -2.132524
H          3.370637          -0.524008          -2.049296
H          1.919543          -1.403622          -2.552044
H          2.039307          0.341957          -2.832560
C          1.750965          2.411518          -0.820411
H          1.532658          2.408494          -1.891651
H          1.183573          3.223967          -0.358059
H          2.814703          2.639882          -0.690549
C          -1.729524          1.783174          -0.718855
C          -2.150311          1.223339          0.498349
H          -1.064270          2.643377          -0.736632
H          -2.322613          1.638154          -1.616070
H          -3.077972          0.656207          0.526953
H          -1.842483          1.654170          1.447604
Ir          -0.495598          -0.000010          -0.267988
C          -1.798036          -1.665483          0.412140
H          -2.493825          -1.317263          1.168456
H          -1.155335          -2.488472          0.712356
39
Ir2_MN15_6-31G(d,p)[Def2-TZVP for Ir]

C          -1.318795          1.198110          0.245385
C          -1.690705          0.236105          -0.744820
C          -0.900576          0.481989          1.445531
C          -1.433587          -1.077594          -0.204070
C          -0.982167          -0.915531          1.162488
C          1.981539          1.443822          -0.992404
H          0.621515          -0.058671          -1.845670
H          2.863725          0.908319          -1.339120
H          1.544994          2.124636          -1.717200
C          -0.705051          -2.045018          2.105752
H          -1.646783          -2.446943          2.494955
H          -0.181411          -2.866067          1.603563
H          -0.100656          -1.721619          2.956868
C          -0.564214          1.101367          2.768476
H          -1.473296          1.226321          3.367096
H          0.130464          0.477030          3.336301
H          -0.107732          2.087569          2.650427
C          -1.492666          2.681749          0.108860
H          -2.556163          2.940377          0.154149
H          -0.991034          3.224690          0.913713
H          -1.102152          3.044807          -0.847341
C          -2.305155          0.543763          -2.075832
H          -3.393717          0.610581          -1.967226
H          -1.948050          1.498819          -2.469081
H          -2.085826          -0.234661          -2.810084
C          -1.774225          -2.379181          -0.865705
H          -1.588228          -2.341372          -1.942383
H          -1.193945          -3.206591          -0.448054
H          -2.833814          -2.611861          -0.712398
C          1.711814          -1.747540          -0.769128
C          2.149524          -1.204391          0.451590
H          1.066460          -2.623460          -0.789206
H          2.300752          -1.596435          -1.668699
H          3.081126          -0.642509          0.473205
H          1.874026          -1.665221          1.397250
Ir          0.484842          0.002420          -0.268825
C          1.779622          1.659634          0.380292
H          2.503897          1.331854          1.119377
H          1.150866          2.490356          0.690579
39
Ir2_MN15_Def2-TZVPD

C          -1.351058          1.155564          0.286871
C          -1.708214          0.209632          -0.716305
C          -0.895464          0.428682          1.460144
C          -1.412456          -1.104608          -0.209302
C          -0.945935          -0.959857          1.148968
C          1.954640          1.478158          -1.004579
H          0.610156          -0.056863          -1.858954
H          2.849488          0.952190          -1.318320
H          1.519187          2.126353          -1.752507
C          -0.619703          -2.099085          2.053985
H          -1.538871          -2.552543          2.429940
H          -0.065535          -2.878330          1.526308
H          -0.029844          -1.777593          2.910974
C          -0.543218          1.031178          2.779856
H          -1.438386          1.145361          3.394713
H          0.161157          0.405342          3.326397
H          -0.094904          2.017426          2.664129
C          -1.565136          2.630099          0.186618
H          -2.631495          2.857041          0.245986
H          -1.072606          3.166119          0.996458
H          -1.196889          3.022969          -0.762240
C          -2.346870          0.529802          -2.025589
H          -3.432037          0.560650          -1.903342
H          -2.026025          1.502160          -2.396512
H          -2.115027          -0.220794          -2.779039
C          -1.725919          -2.396162          -0.889424
H          -1.570387          -2.327146          -1.965348
H          -1.109877          -3.209535          -0.506754
H          -2.769368          -2.667559          -0.716101
C          1.768523          -1.692566          -0.752469
C          2.187618          -1.117038          0.452109
H          1.155563          -2.586597          -0.754265
H          2.344200          -1.533257          -1.653835
H          3.091103          -0.518469          0.463234
H          1.926981          -1.567796          1.401878
Ir          0.478373          0.016917          -0.278778
C          1.720457          1.720010          0.351386
H          2.431556          1.421029          1.108987
H          1.063535          2.534373          0.630480
39
Ir2_WB97XD_6-31G(d,p)[LANL2DZ for Ir]

C          -1.308697          1.221138          -0.138009
C          -1.607643          0.063909          -0.934906
C          -1.058513          0.769601          1.224528
C          -1.419181          -1.101032          -0.108709
C          -1.120396          -0.650579          1.237142
C          2.135936          1.387994          -0.811952
H          0.824163          -0.096722          -1.779151
H          3.005983          0.827279          -1.140174
H          1.748046          2.106191          -1.525816
C          -1.006490          -1.526149          2.443209
H          -1.994069          -1.652434          2.898296
H          -0.635002          -2.520717          2.187876
H          -0.342760          -1.092853          3.193562
C          -0.903228          1.646395          2.425968
H          -1.868453          1.731260          2.935602
H          -0.181793          1.237496          3.135604
H          -0.587753          2.655493          2.156943
C          -1.450760          2.647328          -0.568176
H          -2.457527          3.011093          -0.341157
H          -0.739834          3.296329          -0.052017
H          -1.285090          2.756423          -1.641136
C          -2.088738          0.067474          -2.351276
H          -3.182108          0.120220          -2.356496
H          -1.705536          0.925698          -2.904337
H          -1.790501          -0.838682          -2.879649
C          -1.709288          -2.514133          -0.504567
H          -1.499838          -2.684803          -1.562001
H          -1.116767          -3.223232          0.077599
H          -2.765106          -2.740539          -0.327121
C          1.748118          -1.831737          -0.656260
C          2.003647          -1.407664          0.654740
H          1.070089          -2.655834          -0.853192
H          2.477325          -1.641257          -1.435738
H          2.943272          -0.911644          0.876072
H          1.542537          -1.913378          1.496883
Ir          0.521318          -0.028203          -0.222636
C          1.880561          1.550037          0.554503
H          2.553559          1.152842          1.304685
H          1.273729          2.387880          0.880443
39
Ir2_WB97XD_6-31G(d,p)[Def2-TZVP for Ir]

C          -1.305140          1.219175          -0.154992
C          -1.593964          0.048932          -0.935573
C          -1.047282          0.786786          1.208753
C          -1.416429          -1.103036          -0.091500
C          -1.108162          -0.633623          1.242660
C          2.116544          1.368286          -0.822017
H          0.810332          -0.088841          -1.767414
H          2.993510          0.821789          -1.157715
H          1.736889          2.099989          -1.527265
C          -0.995763          -1.490607          2.464161
H          -1.982639          -1.602240          2.924325
H          -0.631677          -2.492022          2.225166
H          -0.326562          -1.049807          3.205367
C          -0.895418          1.680745          2.399963
H          -1.859773          1.761426          2.911666
H          -0.167603          1.288720          3.112794
H          -0.591410          2.689754          2.117476
C          -1.445718          2.641457          -0.605016
H          -2.443665          3.017795          -0.360637
H          -0.717341          3.292455          -0.116031
H          -1.304661          2.732895          -1.683156
C          -2.077173          0.031164          -2.353107
H          -3.170548          0.080522          -2.357288
H          -1.697690          0.882351          -2.919668
H          -1.777457          -0.881255          -2.870061
C          -1.700135          -2.524907          -0.466651
H          -1.511905          -2.705629          -1.526423
H          -1.088241          -3.221998          0.110269
H          -2.749475          -2.760321          -0.264657
C          1.729268          -1.813524          -0.672077
C          1.984291          -1.408914          0.646672
H          1.062006          -2.644368          -0.879969
H          2.470521          -1.628397          -1.442119
H          2.932276          -0.931749          0.876182
H          1.531371          -1.935571          1.481030
Ir          0.518257          -0.028920          -0.217209
C          1.875684          1.528476          0.549022
H          2.568212          1.143058          1.288044
H          1.286108          2.375799          0.883362
39
Ir2_WB97XD_Def2-TZVPD

C          -1.318552          1.205728          -0.143843
C          -1.594871          0.045927          -0.934934
C          -1.059188          0.762489          1.211721
C          -1.409715          -1.109759          -0.105799
C          -1.108970          -0.653515          1.229975
C          2.115624          1.385532          -0.812224
H          0.831534          -0.085674          -1.767969
H          2.995350          0.843378          -1.136796
H          1.736140          2.105526          -1.524531
C          -0.992551          -1.522055          2.436336
H          -1.979858          -1.662728          2.881695
H          -0.604727          -2.509191          2.188300
H          -0.345321          -1.078084          3.190759
C          -0.916782          1.644322          2.406381
H          -1.886831          1.738237          2.899761
H          -0.211991          1.237037          3.129249
H          -0.592005          2.647250          2.136634
C          -1.471902          2.626486          -0.576131
H          -2.472158          2.988816          -0.330604
H          -0.755209          3.277998          -0.077022
H          -1.330489          2.732541          -1.650028
C          -2.074448          0.039839          -2.348022
H          -3.165851          0.081616          -2.354079
H          -1.702146          0.898017          -2.903325
H          -1.769746          -0.863342          -2.872331
C          -1.681243          -2.524671          -0.494838
H          -1.491817          -2.692309          -1.553597
H          -1.067124          -3.221545          0.074493
H          -2.726579          -2.770230          -0.297018
C          1.758173          -1.796557          -0.659364
C          2.005769          -1.383725          0.651206
H          1.100532          -2.632036          -0.862064
H          2.493034          -1.605701          -1.429415
H          2.941015          -0.888966          0.879964
H          1.555859          -1.906614          1.485235
Ir          0.519033          -0.023546          -0.217308
C          1.861557          1.549967          0.549180
H          2.545721          1.170586          1.294251
H          1.259729          2.388434          0.873302
