147
[MesNi-PCy3]+ (PBE0-D3(BJ)/ZORA/COSMO(CH2Cl2))
Ni       -0.872678    5.488060    4.928744
S        -0.865731    7.599006    5.461450
S        -1.101594    3.323494    5.121298
P        -3.109864    5.615703    4.662407
C         0.221672    8.699791    4.625178
C         1.193012    8.305852    3.686633
C         1.929206    9.253087    2.983644
C         1.761438   10.611794    3.206743
C         0.801863   10.987766    4.150433
C         0.022337   10.078233    4.845719
C         1.373887    6.877780    3.464518
C         1.446789    6.047977    4.606154
H         1.673985    6.486175    5.569572
C         1.355259    4.680345    4.470605
H         1.513928    4.038242    5.327066
C         1.174448    4.103853    3.192382
C         1.251996    4.911994    2.074766
C         1.355238    6.298728    2.210551
C         0.788085    2.700333    3.142283
C        -0.197267    2.266174    4.048086
C        -0.574524    0.907053    4.034803
C         0.026389    0.055884    3.123042
C         0.982578    0.478571    2.194907
C         1.346167    1.816609    2.224589
C        -1.034452   10.618713    5.743316
C        -2.202714   11.138075    5.170355
C        -3.143857   11.748008    5.993252
C        -2.959232   11.845818    7.367474
C        -1.794036   11.316974    7.913572
C        -0.825448   10.705408    7.125227
C        -1.618350    0.344212    4.934193
C        -1.306092    0.019817    6.262479
C        -2.271859   -0.596117    7.048394
C        -3.539351   -0.895315    6.556182
C        -3.825817   -0.563691    5.238336
C        -2.885033    0.050830    4.415931
C         2.559679   11.678954    2.472078
C         1.576137   -0.520617    1.212696
C        -2.445823   11.043408    3.692392
C        -4.011267   12.454373    8.244527
C         0.424421   10.160411    7.748839
C         0.048536    0.320574    6.830921
C        -4.576419   -1.517625    7.441589
C        -3.236866    0.374527    2.993471
C         1.589897   12.580810    1.698789
C         3.334195   12.519765    3.493568
C         3.553283   11.074226    1.484984
C         2.599126    0.126582    0.284315
C         2.266284   -1.645046    1.993608
C         0.445572   -1.109297    0.360084
C        -3.921393    7.168668    5.236817
C        -5.239820    7.537527    4.552947
C        -5.647089    8.941829    4.990055
C        -5.751385    9.064898    6.503564
C        -4.466671    8.624346    7.189333
C        -4.067069    7.223467    6.756927
C        -4.042848    4.163069    5.295264
C        -3.848160    3.901366    6.791249
C        -4.382445    2.519500    7.132738
C        -5.844076    2.373980    6.732159
C        -6.066205    2.727243    5.267729
C        -5.526841    4.114785    4.933235
C        -3.278766    5.622541    2.830168
C        -2.815187    4.325534    2.173506
C        -3.016171    4.382505    0.665101
C        -2.306432    5.582515    0.056383
C        -2.758351    6.877536    0.714648
C        -2.563231    6.830329    2.223562
H        -0.063811   -0.324694   -0.204111
H        -0.296781   -1.623462    0.973086
H         0.854805   -1.832133   -0.349782
H         2.688285   -2.374525    1.298161
H         1.568251   -2.169204    2.648664
H         3.077370   -1.248604    2.608630
H         2.153057    0.922277   -0.316818
H         2.991721   -0.626890   -0.401102
H         3.442788    0.542821    0.839570
H         2.101544    2.196837    1.548770
H        -0.284139   -0.983150    3.136188
H         0.843347   -0.070424    6.192016
H         0.156718   -0.114405    7.824114
H         0.204935    1.399589    6.913621
H        -5.410998   -1.909413    6.859681
H        -4.975183   -0.778991    8.142995
H        -4.154758   -2.331157    8.034761
H         1.133219    4.477135    1.089054
H         1.316022    6.928590    1.329291
H         2.665645    8.897639    2.274185
H         0.627083   12.040084    4.346436
H         3.050365   10.484497    0.715084
H         4.285012   10.437107    1.986997
H         4.098622   11.876788    0.984892
H         3.903289   13.297200    2.978180
H         4.034483   11.898327    4.056334
H         2.665367   13.007561    4.204832
H         1.022349   12.002525    0.966082
H         2.148263   13.354825    1.166826
H         0.880839   13.076134    2.364498
H        -4.811265   -0.782164    4.837022
H        -2.027408   -0.849000    8.076121
H        -2.819959    1.334892    2.687680
H        -4.318452    0.401943    2.858427
H        -2.834850   -0.374641    2.305793
H        -4.637620   13.152059    7.687577
H        -3.567589   12.982460    9.089889
H        -4.664313   11.676669    8.652195
H        -1.630649   11.385491    8.985234
H        -4.050698   12.147585    5.548598
H        -2.272018   10.028064    3.327578
H        -1.770304   11.694582    3.132363
H        -3.468538   11.330065    3.448298
H         1.316708   10.565301    7.266177
H         0.469304    9.072987    7.644648
H         0.465795   10.402133    8.810494
H        -1.754345    4.166015    2.390458
H        -3.355822    3.473651    2.590375
H        -2.653018    3.454178    0.216399
H        -4.088159    4.442157    0.445179
H        -2.486532    5.622863   -1.020494
H        -1.224595    5.468004    0.192062
H        -3.818120    7.048692    0.493700
H        -2.208979    7.728811    0.304397
H        -2.917636    7.758481    2.677932
H        -1.493278    6.760476    2.449484
H        -4.355467    5.729115    2.650585
H        -4.385142    4.652000    7.372591
H        -2.795148    3.977963    7.070816
H        -3.780138    1.771743    6.611082
H        -4.262552    2.332326    8.203134
H        -6.184372    1.352706    6.923281
H        -6.458347    3.034181    7.356113
H        -5.558015    1.989758    4.636327
H        -7.129884    2.679190    5.020604
H        -6.076752    4.864749    5.508420
H        -5.688047    4.333322    3.874994
H        -6.024655    6.827137    4.821963
H        -5.142152    7.512701    3.466130
H        -3.138172    6.924585    7.249966
H        -4.842196    6.519749    7.070096
H        -6.583069    8.444846    6.859054
H        -5.987951   10.096971    6.776447
H        -3.657810    9.314880    6.938877
H        -4.585689    8.653634    8.275763
H        -6.597119    9.206158    4.518438
H        -4.900425    9.653747    4.622651
H        -3.196472    7.941112    4.960980
H        -3.558152    3.332946    4.770755

147
[MesNi-PCy3]+ (PBE0-1/3-D3(BJ)/ZORA/COSMO(CH2Cl2)/Cs)
Ni        0.727363    0.133242    0.000000
S         0.981155   -0.146574   -2.149673
S         0.981155   -0.146574    2.149673
P        -0.682243   -1.631135    0.000000
C        -2.547478    0.031494   -1.259763
C        -2.326435   -0.804331    0.000000
C        -2.547478    0.031494    1.259763
C        -3.930212    0.668466    1.253963
C        -4.152606    1.500471    0.000000
C        -3.930212    0.668466   -1.253963
C         0.681718    1.201544    3.237945
C         0.615799    0.904276    4.615232
C         0.288035    1.915490    5.502936
C        -0.010779    3.220871    5.103142
C         0.048765    3.494846    3.744976
C         0.405816    2.517318    2.822512
C         0.830710   -0.459419    5.171148
C        -0.279719   -1.205960    5.583448
C        -0.074289   -2.433568    6.206832
C         1.201433   -2.937800    6.425190
C         2.289458   -2.179043    6.002867
C         2.128008   -0.947759    5.379412
C        -1.676161   -0.700381    5.367216
C         3.326385   -0.155680    4.949461
C         1.404893   -4.281847    7.056780
C        -0.384366    4.264793    6.145296
C        -0.675258    5.624057    5.516606
C         0.482942    2.802385    1.396561
C         1.588773    2.278884    0.688721
C         1.588773    2.278884   -0.688721
C         0.482942    2.802385   -1.396561
C        -0.520132    3.446123   -0.698422
C        -0.520132    3.446123    0.698422
C         0.405816    2.517318   -2.822512
C         0.681718    1.201544   -3.237945
C         0.615799    0.904276   -4.615232
C         0.288035    1.915490   -5.502936
C        -0.010779    3.220871   -5.103142
C         0.048765    3.494846   -3.744976
C         0.830710   -0.459419   -5.171148
C        -0.279719   -1.205960   -5.583448
C        -0.074289   -2.433568   -6.206832
C         1.201433   -2.937800   -6.425190
C         2.289458   -2.179043   -6.002867
C         2.128008   -0.947759   -5.379412
C        -0.384366    4.264793   -6.145296
C        -0.675258    5.624057   -5.516606
C        -1.676161   -0.700381   -5.367216
C         1.404893   -4.281847   -7.056780
C         3.326385   -0.155680   -4.949461
C        -1.637933    3.793301   -6.892348
C         0.773208    4.421901   -7.138011
C         0.773208    4.421901    7.138011
C        -1.637933    3.793301    6.892348
H         2.471301    1.968925    1.233156
H         2.471301    1.968925   -1.233156
H        -1.363378    3.865208   -1.235228
H        -1.363378    3.865208    1.235228
H        -0.152421    4.492009    3.374622
H         0.248223    1.655725    6.555206
H         0.248223    1.655725   -6.555206
H        -0.152421    4.492009   -3.374622
H        -0.939288    6.335409   -6.301319
H         0.195081    6.019672   -4.988159
H        -1.512881    5.574975   -4.817066
H        -0.939288    6.335409    6.301319
H        -1.512881    5.574975    4.817066
H         0.195081    6.019672    4.988159
H        -1.918337    4.531101   -7.647903
H        -2.477196    3.671211   -6.203835
H        -1.471943    2.840669   -7.398499
H        -1.918337    4.531101    7.647903
H        -1.471943    2.840669    7.398499
H        -2.477196    3.671211    6.203835
H         0.511644    5.161724    7.898324
H         1.678303    4.759603    6.628032
H         0.999755    3.482848    7.645840
H         0.511644    5.161724   -7.898324
H         0.999755    3.482848   -7.645840
H         1.678303    4.759603   -6.628032
H         3.295268   -2.555932    6.164945
H        -0.936766   -3.014580    6.520241
H         3.295268   -2.555932   -6.164945
H        -0.936766   -3.014580   -6.520241
H         0.488356   -4.642739    7.524039
H         2.190562   -4.249551    7.814035
H         1.709607   -5.016359    6.305672
H         0.488356   -4.642739   -7.524039
H         1.709607   -5.016359   -6.305672
H         2.190562   -4.249551   -7.814035
H        -1.801802   -0.301286    4.358535
H        -1.917561    0.113221    6.056050
H        -2.404796   -1.496252    5.521198
H        -1.801802   -0.301286   -4.358535
H        -2.404796   -1.496252   -5.521198
H        -1.917561    0.113221   -6.056050
H         4.246530   -0.628463   -5.291562
H         3.369501   -0.075353   -3.859918
H         3.291539    0.862044   -5.344482
H         4.246530   -0.628463    5.291562
H         3.291539    0.862044    5.344482
H         3.369501   -0.075353    3.859918
C        -0.631967   -2.682828    1.508669
C        -0.631967   -2.682828   -1.508669
H        -3.053046   -1.625935    0.000000
H        -1.786582    0.817731    1.308745
H        -2.422700   -0.583273    2.153830
H        -4.048842    1.284310    2.149272
H        -4.690443   -0.119039    1.308566
H        -3.454864    2.346037    0.000000
H        -5.160170    1.923032    0.000000
H        -4.048842    1.284310   -2.149272
H        -4.690443   -0.119039   -1.308566
H        -1.786582    0.817731   -1.308745
H        -2.422700   -0.583273   -2.153830
C         0.681882   -3.448222   -1.672145
H        -0.658534   -1.937447   -2.310378
C         0.768468   -4.011816   -3.080993
H         0.717723   -4.269924   -0.954696
H         1.540913   -2.804534   -1.467038
C        -0.427614   -4.899237   -3.395379
H         1.698782   -4.574322   -3.196731
H         0.809664   -3.181329   -3.789575
C        -1.745602   -4.178610   -3.145959
H        -0.386551   -5.797902   -2.768323
H        -0.380061   -5.236419   -4.434320
C        -1.825771   -3.611708   -1.731280
H        -2.587920   -4.854276   -3.315729
H        -1.847843   -3.355478   -3.861433
H        -1.807466   -4.432348   -1.010458
H        -2.772745   -3.084318   -1.597880
C        -1.825771   -3.611708    1.731280
H        -0.658534   -1.937447    2.310378
C        -1.745602   -4.178610    3.145959
H        -1.807466   -4.432348    1.010458
H        -2.772745   -3.084318    1.597880
C        -0.427614   -4.899237    3.395379
H        -2.587920   -4.854276    3.315729
H        -1.847843   -3.355478    3.861433
C         0.768468   -4.011816    3.080993
H        -0.386551   -5.797902    2.768323
H        -0.380061   -5.236419    4.434320
C         0.681882   -3.448222    1.672145
H         1.698782   -4.574322    3.196731
H         0.809664   -3.181329    3.789575
H         0.717723   -4.269924    0.954696
H         1.540913   -2.804534    1.467038
 
147
[MesPd-PCy3]+ (PBE0-1/3-D3(BJ)/ZORA/COSMO(CH2Cl2))
Pd       -0.925185    5.459680    5.029822
S        -0.845691    7.747833    5.477353
S        -1.138584    3.157731    5.215114
P        -3.210800    5.571817    4.712468
C         0.231849    8.748444    4.580713
C         1.219891    8.282112    3.682453
C         1.957812    9.183700    2.935569
C         1.784559   10.554005    3.065675
C         0.818878   11.001961    3.974145
C         0.042680   10.147216    4.720315
C         1.413241    6.843953    3.528433
C         1.545210    6.037873    4.676840
H         1.776655    6.494443    5.629361
C         1.451935    4.663736    4.570558
H         1.600246    4.040239    5.440559
C         1.212810    4.065470    3.318206
C         1.240091    4.855119    2.186238
C         1.344384    6.239150    2.289718
C         0.837760    2.651242    3.263933
C        -0.190556    2.185698    4.092298
C        -0.551438    0.829159    4.004943
C         0.114396    0.004012    3.117832
C         1.125193    0.456565    2.273459
C         1.463791    1.794930    2.364677
C        -1.007110   10.726393    5.598684
C        -2.208302   11.151730    5.028069
C        -3.153977   11.769061    5.837040
C        -2.937350   11.966079    7.191748
C        -1.735112   11.531048    7.735429
C        -0.763775   10.913874    6.962681
C        -1.658519    0.245562    4.808930
C        -1.434188   -0.172673    6.124994
C        -2.467676   -0.776985    6.823687
C        -3.718967   -0.977387    6.253135
C        -3.917462   -0.557221    4.947904
C        -2.906157    0.052193    4.214294
C         2.590134   11.563889    2.271967
C         1.791978   -0.506336    1.304443
C        -2.481954   10.956066    3.568155
C        -3.982413   12.595849    8.058355
C         0.519184   10.455944    7.583338
C        -0.097456    0.022419    6.770818
C        -4.827000   -1.600013    7.044271
C        -3.160353    0.483723    2.802690
C         1.627217   12.411144    1.435795
C         3.352438   12.466634    3.244843
C         3.589935   10.896160    1.338180
C         2.869463    0.174989    0.471919
C         2.434344   -1.649974    2.091171
C         0.731886   -1.073049    0.357945
C        -3.925059    7.119454    5.383119
C        -5.315733    7.495085    4.878950
C        -5.636405    8.914346    5.326330
C        -5.531001    9.071945    6.833668
C        -4.176764    8.618563    7.351771
C        -3.863955    7.202473    6.904951
C        -4.140342    4.100935    5.269490
C        -4.023185    3.824703    6.765708
C        -4.535593    2.425640    7.055898
C        -5.966426    2.251102    6.574494
C        -6.116920    2.619225    5.107712
C        -5.595781    4.020495    4.820015
C        -3.400304    5.667530    2.891727
C        -2.939129    4.386050    2.206535
C        -3.099667    4.483032    0.699151
C        -2.372295    5.692805    0.141046
C        -2.847544    6.967712    0.814277
C        -2.683633    6.888414    2.322312
H         0.259599   -0.274943   -0.215226
H        -0.047476   -1.606046    0.901034
H         1.192277   -1.771559   -0.341678
H         2.907210   -2.354027    1.405580
H         1.697815   -2.196196    2.678879
H         3.196631   -1.270485    2.771923
H         2.459365    0.984050   -0.132927
H         3.316172   -0.551913   -0.205518
H         3.665274    0.580553    1.096932
H         2.248258    2.204528    1.744569
H        -0.192069   -1.033631    3.080877
H         0.693360   -0.450989    6.188678
H        -0.087007   -0.398241    7.773629
H         0.146639    1.083140    6.840192
H        -5.699262   -1.787103    6.421616
H        -5.130940   -0.945255    7.862370
H        -4.512696   -2.544554    7.487710
H         1.081574    4.402197    1.216983
H         1.263642    6.850094    1.400758
H         2.704686    8.789661    2.262622
H         0.650523   12.063572    4.095168
H         3.094711   10.258576    0.605796
H         4.315920   10.296015    1.886559
H         4.137878   11.663008    0.792747
H         3.928433   13.202989    2.684367
H         4.042765   11.884105    3.854803
H         2.678969   13.003580    3.911051
H         1.067105   11.788225    0.738436
H         2.192177   13.145162    0.861233
H         0.915476   12.949731    2.059588
H        -4.888112   -0.699042    4.486783
H        -2.292492   -1.097486    7.844310
H        -2.712140    1.455112    2.602079
H        -4.227997    0.539396    2.599830
H        -2.720554   -0.217164    2.091412
H        -4.771196   13.047617    7.460855
H        -3.552165   13.363654    8.700209
H        -4.440011   11.849581    8.709918
H        -1.547505   11.676039    8.792984
H        -4.087792   12.096769    5.395645
H        -2.247680    9.939116    3.252869
H        -1.870769   11.620890    2.956770
H        -3.526023   11.156647    3.339603
H         1.382391   10.841402    7.041128
H         0.591001    9.367217    7.569185
H         0.586955   10.784035    8.617578
H        -1.889295    4.205775    2.451488
H        -3.501015    3.533609    2.585617
H        -2.729310    3.566573    0.237906
H        -4.162796    4.553447    0.452584
H        -2.517915    5.758086   -0.937406
H        -1.297452    5.576127    0.309236
H        -3.901151    7.135181    0.574082
H        -2.297003    7.830077    0.436051
H        -3.058391    7.801543    2.785261
H        -1.619622    6.819880    2.565989
H        -4.474621    5.784171    2.719096
H        -4.615935    4.550026    7.322648
H        -2.990947    3.927537    7.101570
H        -3.886674    1.704923    6.556196
H        -4.470090    2.223537    8.125950
H        -6.290145    1.221475    6.732296
H        -6.628415    2.885749    7.171556
H        -5.557332    1.904647    4.498462
H        -7.161828    2.548486    4.802848
H        -6.197905    4.749682    5.363491
H        -5.698516    4.243277    3.757964
H        -6.059058    6.808143    5.284165
H        -5.374406    7.429754    3.792942
H        -2.886105    6.891737    7.276207
H        -4.597378    6.519446    7.333285
H        -6.317167    8.479932    7.311661
H        -5.707403   10.112136    7.110230
H        -3.397588    9.285962    6.980232
H        -4.149528    8.675063    8.440725
H        -6.635220    9.186635    4.983337
H        -4.936307    9.601073    4.843434
H        -3.239574    7.881918    4.998590
H        -3.596278    3.296709    4.767574

147
[MesPd-PCy3]+ (PBE0-1/3-D3(BJ)/ZORA/COSMO(CH2Cl2)/Cs)
Pd        0.787131    0.044549    0.000000
S         1.004828   -0.193121   -2.294849
S         1.004828   -0.193121    2.294849
P        -0.650161   -1.779037    0.000000
C        -2.553992   -0.183524   -1.258597
C        -2.315613   -1.011594    0.000000
C        -2.553992   -0.183524    1.258597
C        -3.938841    0.440316    1.249617
C        -4.160805    1.272955    0.000000
C        -3.938841    0.440316   -1.249617
C         0.694142    1.199851    3.294970
C         0.576467    0.950666    4.679199
C         0.253181    1.990890    5.523829
C         0.015741    3.291522    5.072860
C         0.129261    3.520478    3.712944
C         0.478636    2.508536    2.828175
C         0.735390   -0.408526    5.261021
C        -0.403754   -1.154365    5.567932
C        -0.253662   -2.390418    6.185336
C         0.995518   -2.900801    6.500095
C         2.114735   -2.141078    6.181531
C         2.007380   -0.903504    5.566609
C        -1.772518   -0.637323    5.246856
C         3.235068   -0.112853    5.236825
C         1.144378   -4.247687    7.136071
C        -0.353806    4.377760    6.067254
C        -0.571030    5.724121    5.390475
C         0.584120    2.770080    1.397625
C         1.691005    2.253151    0.689800
C         1.691005    2.253151   -0.689800
C         0.584120    2.770080   -1.397625
C        -0.415456    3.411444   -0.696428
C        -0.415456    3.411444    0.696428
C         0.478636    2.508536   -2.828175
C         0.694142    1.199851   -3.294970
C         0.576467    0.950666   -4.679199
C         0.253181    1.990890   -5.523829
C         0.015741    3.291522   -5.072860
C         0.129261    3.520478   -3.712944
C         0.735390   -0.408526   -5.261021
C        -0.403754   -1.154365   -5.567932
C        -0.253662   -2.390418   -6.185336
C         0.995518   -2.900801   -6.500095
C         2.114735   -2.141078   -6.181531
C         2.007380   -0.903504   -5.566609
C        -0.353806    4.377760   -6.067254
C        -0.571030    5.724121   -5.390475
C        -1.772518   -0.637323   -5.246856
C         1.144378   -4.247687   -7.136071
C         3.235068   -0.112853   -5.236825
C        -1.646577    3.975817   -6.780864
C         0.771675    4.522069   -7.093526
C         0.771675    4.522069    7.093526
C        -1.646577    3.975817    6.780864
H         2.568162    1.931339    1.233065
H         2.568162    1.931339   -1.233065
H        -1.258883    3.827903   -1.230203
H        -1.258883    3.827903    1.230203
H        -0.025816    4.510611    3.309939
H         0.166643    1.765809    6.578825
H         0.166643    1.765809   -6.578825
H        -0.025816    4.510611   -3.309939
H        -0.834632    6.466479   -6.142671
H         0.329408    6.070296   -4.882950
H        -1.383734    5.684042   -4.664991
H        -0.834632    6.466479    6.142671
H        -1.383734    5.684042    4.664991
H         0.329408    6.070296    4.882950
H        -1.923271    4.743964   -7.503472
H        -2.464040    3.865504   -6.068205
H        -1.535077    3.034812   -7.317754
H        -1.923271    4.743964    7.503472
H        -1.535077    3.034812    7.317754
H        -2.464040    3.865504    6.068205
H         0.512512    5.292912    7.819756
H         1.704151    4.809229    6.607486
H         0.943878    3.593641    7.636134
H         0.512512    5.292912   -7.819756
H         0.943878    3.593641   -7.636134
H         1.704151    4.809229   -6.607486
H         3.100930   -2.524749    6.416347
H        -1.138388   -2.971232    6.418677
H         3.100930   -2.524749   -6.416347
H        -1.138388   -2.971232   -6.418677
H         0.177433   -4.662590    7.412160
H         1.763474   -4.194247    8.031279
H         1.628109   -4.945401    6.450903
H         0.177433   -4.662590   -7.412160
H         1.628109   -4.945401   -6.450903
H         1.763474   -4.194247   -8.031279
H        -1.808903   -0.212887    4.244266
H        -2.066301    0.157574    5.933699
H        -2.513220   -1.430900    5.317105
H        -1.808903   -0.212887   -4.244266
H        -2.513220   -1.430900   -5.317105
H        -2.066301    0.157574   -5.933699
H         4.127505   -0.611494   -5.607226
H         3.336922    0.011552   -4.157848
H         3.190829    0.885635   -5.671682
H         4.127505   -0.611494    5.607226
H         3.190829    0.885635    5.671682
H         3.336922    0.011552    4.157848
C        -0.547266   -2.799931    1.513441
C        -0.547266   -2.799931   -1.513441
H        -3.018943   -1.849947    0.000000
H        -1.800745    0.607023    1.313646
H        -2.429995   -0.800906    2.147852
H        -4.065553    1.050227    2.145043
H        -4.691962   -0.351213    1.297209
H        -3.462600    2.115646    0.000000
H        -5.165880    1.695329    0.000000
H        -4.065553    1.050227   -2.145043
H        -4.691962   -0.351213   -1.297209
H        -1.800745    0.607023   -1.313646
H        -2.429995   -0.800906   -2.147852
C         0.797631   -3.497821   -1.691692
H        -0.610425   -2.044149   -2.301957
C         0.901026   -4.039454   -3.105845
H         0.878601   -4.321677   -0.982887
H         1.623012   -2.815520   -1.484267
C        -0.251050   -4.978445   -3.421976
H         1.854173   -4.554169   -3.234297
H         0.896340   -3.201380   -3.804396
C        -1.597780   -4.325332   -3.160104
H        -0.163785   -5.877730   -2.804713
H        -0.193094   -5.302811   -4.461784
C        -1.696374   -3.777347   -1.743221
H        -2.406156   -5.036979   -3.332586
H        -1.741600   -3.502708   -3.865399
H        -1.637491   -4.600208   -1.030128
H        -2.663076   -3.294925   -1.600625
C        -1.696374   -3.777347    1.743221
H        -0.610425   -2.044149    2.301957
C        -1.597780   -4.325332    3.160104
H        -1.637491   -4.600208    1.030128
H        -2.663076   -3.294925    1.600625
C        -0.251050   -4.978445    3.421976
H        -2.406156   -5.036979    3.332586
H        -1.741600   -3.502708    3.865399
C         0.901026   -4.039454    3.105845
H        -0.163785   -5.877730    2.804713
H        -0.193094   -5.302811    4.461784
C         0.797631   -3.497821    1.691692
H         1.854173   -4.554169    3.234297
H         0.896340   -3.201380    3.804396
H         0.878601   -4.321677    0.982887
H         1.623012   -2.815520    1.484267

147
[MesPt-PCy3]+ (PBE0-1/3-D3(BJ)/ZORA/COSMO(CH2Cl2))
Pt   -0.946939     5.466381     4.962385
S    -0.899517     7.722908     5.424451
S    -1.174259     3.174669     5.083034
P    -3.235704     5.612299     4.719909
C     0.252848     8.724735     4.572133
C     1.253598     8.270334     3.699277
C     2.025908     9.177159     2.984728
C     1.863328    10.543815     3.128670
C     0.877852    10.978845     4.016315
C     0.071113    10.113855     4.726131
C     1.433875     6.834144     3.534955
C     1.446835     6.025019     4.696031
H     1.640933     6.477320     5.658030
C     1.356932     4.652060     4.581563
H     1.481926     4.026887     5.453921
C     1.247393     4.052352     3.304008
C     1.387031     4.840394     2.185397
C     1.481426     6.228902     2.300838
C     0.877562     2.645061     3.235525
C    -0.164893     2.185075     4.055464
C    -0.520665     0.822016     3.997699
C     0.154237    -0.010312     3.129661
C     1.172953     0.436571     2.285974
C     1.514093     1.775633     2.358807
C    -0.994727    10.692701     5.586945
C    -2.188649    11.115815     5.000362
C    -3.143819    11.740285     5.793119
C    -2.944148    11.945654     7.149188
C    -1.751383    11.507823     7.711454
C    -0.772165    10.883818     6.953970
C    -1.632057     0.251958     4.805085
C    -1.408314    -0.152559     6.125499
C    -2.442329    -0.751993     6.826888
C    -3.692885    -0.956783     6.256069
C    -3.891885    -0.542762     4.949023
C    -2.879874     0.059696     4.210690
C     2.696830    11.561840     2.369970
C     1.852363    -0.540930     1.342986
C    -2.442839    10.906896     3.539052
C    -3.997741    12.585060     7.998679
C     0.501612    10.423913     7.592282
C    -0.076144     0.059094     6.775105
C    -4.798092    -1.582309     7.048599
C    -3.133921     0.482721     2.796351
C     1.765562    12.428574     1.519470
C     3.442632    12.445964     3.371092
C     3.715288    10.898498     1.453117
C     2.932042     0.128887     0.504287
C     2.493800    -1.663457     2.160808
C     0.800232    -1.132219     0.402024
C    -3.961697     7.142839     5.408160
C    -5.358054     7.507659     4.911061
C    -5.686995     8.921788     5.368478
C    -5.576377     9.071739     6.876300
C    -4.217097     8.624309     7.386343
C    -3.897454     7.212705     6.930483
C    -4.121534     4.129427     5.315062
C    -3.931360     3.840569     6.801663
C    -4.423722     2.437272     7.105521
C    -5.875113     2.258710     6.692256
C    -6.096446     2.635636     5.236948
C    -5.596853     4.041695     4.936480
C    -3.500683     5.693974     2.908141
C    -3.047987     4.422880     2.198062
C    -3.300058     4.516869     0.702873
C    -2.629235     5.740682     0.105515
C    -3.087258     7.005862     0.808633
C    -2.834637     6.927310     2.304366
H     0.326662    -0.349005    -0.190165
H     0.021406    -1.661262     0.949481
H     1.271228    -1.840258    -0.280364
H     2.976525    -2.377690     1.493270
H     1.755801    -2.202834     2.752856
H     3.248166    -1.265279     2.839569
H     2.522630     0.924215    -0.118861
H     3.384734    -0.609695    -0.156004
H     3.723390     0.548389     1.125614
H     2.312105     2.171250     1.747671
H    -0.144876    -1.050047     3.104918
H     0.726064    -0.385467     6.186280
H    -0.057210    -0.378269     7.770296
H     0.145589     1.123374     6.866551
H    -5.694800    -1.705975     6.445287
H    -5.051784    -0.964869     7.911158
H    -4.503890    -2.560565     7.428719
H     1.320828     4.391712     1.203556
H     1.487451     6.837876     1.407078
H     2.785736     8.782117     2.326294
H     0.711437    12.039150     4.155033
H     3.233480    10.274103     0.700535
H     4.421325    10.284325     2.012155
H     4.284201    11.666982     0.931489
H     4.037645    13.187606     2.837527
H     4.113347    11.849482     3.989743
H     2.756160    12.976498     4.029405
H     1.221079    11.819246     0.797893
H     2.348384    13.169420     0.971502
H     1.038487    12.959932     2.131960
H    -4.862828    -0.685299     4.489140
H    -2.268809    -1.063230     7.850526
H    -2.693433     1.456691     2.589011
H    -4.201507     0.531132     2.592337
H    -2.689851    -0.219736     2.089434
H    -4.788731    13.016090     7.388768
H    -3.576743    13.371804     8.623748
H    -4.450505    11.850243     8.666370
H    -1.578930    11.654668     8.771409
H    -4.071529    12.066913     5.337969
H    -2.196183     9.888524     3.238923
H    -1.826747    11.569954     2.930527
H    -3.485350    11.098738     3.295221
H     1.370188    10.862612     7.101136
H     0.604233     9.340568     7.516246
H     0.527205    10.695087     8.644818
H    -1.980521     4.273432     2.377958
H    -3.564248     3.554926     2.607118
H    -2.940996     3.607871     0.218502
H    -4.377224     4.567667     0.520587
H    -2.839844     5.804044    -0.962354
H    -1.544176     5.643560     0.209738
H    -4.155931     7.154517     0.629830
H    -2.574981     7.878319     0.401108
H    -3.194865     7.833429     2.791545
H    -1.758584     6.874732     2.489980
H    -4.583411     5.788807     2.782885
H    -4.499122     4.559521     7.391307
H    -2.885641     3.947604     7.090870
H    -3.797540     1.721952     6.570328
H    -4.305102     2.227725     8.169420
H    -6.186232     1.226719     6.858871
H    -6.510511     2.886549     7.324230
H    -5.562730     1.928239     4.596398
H    -7.154028     2.561353     4.980971
H    -6.174265     4.762589     5.516627
H    -5.753205     4.273825     3.883146
H    -6.096481     6.813250     5.312394
H    -5.420186     7.451841     3.824917
H    -2.916109     6.906996     7.295558
H    -4.627674     6.523674     7.355638
H    -6.356746     8.471908     7.354251
H    -5.758710    10.109257     7.159085
H    -3.443422     9.297553     7.014375
H    -4.185712     8.675606     8.475516
H    -6.689209     9.189269     5.031515
H    -4.993213     9.615908     4.887083
H    -3.284011     7.913182     5.029940
H    -3.608701     3.327926     4.775740
