70
[(L)GaClPtMe]+ (wb97xd/def2-tzvp, gas phase)
Pt      0.595400   -0.566600   -0.041800
Ga     -1.773000   -0.100600    0.416600
Cl     -2.643900    0.536600    2.374800
P       2.887600   -0.603400   -0.072000
O       3.254900    1.010200    0.300000
N       1.039500    1.558700    0.154900
N      -1.164000    2.139800   -0.080800
N      -3.307700   -1.614500    0.080500
N      -3.407000    0.963700   -0.776600
C       0.098500    2.544300    0.073300
C       2.299500    1.925500    0.280700
C      -1.908300    4.385800   -0.247000
H      -2.728100    5.075700   -0.393500
C      -2.131200    3.000700   -0.249500
C       2.714100    3.277900    0.384200
H       3.767100    3.482600    0.507900
C      -3.495100    2.380400   -0.393700
H      -3.981500    2.438700    0.582300
H      -4.102100    2.945000   -1.109900
C      -0.630200    4.830700   -0.041500
H      -0.413300    5.891700   -0.015700
C      -4.671200    0.281900   -0.485600
H      -5.437700    0.527000   -1.228000
H      -5.022200    0.625800    0.489700
C       1.782900    4.258300    0.300400
H       2.069700    5.300900    0.356700
C      -4.486900   -1.207000   -0.385800
C       0.421800    3.909600    0.120300
C      -3.103200   -2.910100    0.317800
H      -2.132000   -3.175900    0.710600
C      -3.047000    0.813100   -2.195200
H      -2.070500    1.257700   -2.376100
H      -3.790700    1.290000   -2.842100
H      -2.987100   -0.245600   -2.445000
C       0.258900   -2.586500   -0.277300
H      -0.584200   -2.790700   -0.940900
H       0.045900   -3.053600    0.690600
H       1.120200   -3.108300   -0.696200
C      -4.074100   -3.861500    0.077200
H      -3.872900   -4.902600    0.284600
C      -5.503200   -2.100000   -0.671600
H      -6.446400   -1.741500   -1.061700
C       3.762100   -0.772000   -1.703800
C      -5.292000   -3.448000   -0.436300
H      -6.072000   -4.167500   -0.648200
C       5.134000   -0.843600    1.672200
H       5.868000   -1.022400    0.891300
H       5.501500   -1.322900    2.582300
H       5.082500    0.228300    1.861100
C       3.870000   -2.926100    1.033400
H       2.908200   -3.357700    0.750100
H       4.212900   -3.445500    1.930500
H       4.592900   -3.127300    0.242500
C       3.757600   -1.429300    1.344000
C       3.237200    0.376400   -2.580500
H       2.145400    0.401600   -2.602100
H       3.589200    0.223900   -3.602600
H       3.607000    1.346100   -2.244800
C       5.286700   -0.702200   -1.641200
H       5.635200    0.191100   -1.121800
H       5.679700   -0.669200   -2.660100
H       5.715500   -1.579300   -1.157700
C       2.841000   -1.235900    2.563300
H       2.690600   -0.179900    2.795200
H       3.311500   -1.702100    3.431600
H       1.862900   -1.692900    2.413900
C       3.312700   -2.099200   -2.331800
H       3.600500   -2.965800   -1.737100
H       3.787100   -2.200000   -3.310400
H       2.232200   -2.124800   -2.474200
70
[(L)InClPtMe]+ (wb97xd/def2-tzvp, gas phase)
Pt      0.813900   -0.604600    0.049900
In     -1.711900   -0.195100    0.558900
Cl     -2.872500    0.521300    2.547400
P       3.070200   -0.592700   -0.102100
O       3.408900    1.055200    0.047200
N      -3.446500    1.057300   -0.736600
N       1.173500    1.571700    0.005200
N      -3.486200   -1.638600   -0.106800
C      -4.638500   -1.082700   -0.481000
N      -1.059500    2.156400   -0.122300
C      -0.503000    4.844200   -0.253300
H      -0.273900    5.902000   -0.296500
C       0.218000    2.553400   -0.074800
C       2.854700    3.308200    0.001900
H       3.913500    3.517300    0.035600
C      -1.794700    4.405500   -0.338500
H      -2.618200    5.096300   -0.455900
C       2.436500    1.954300    0.020400
C      -2.030900    3.024500   -0.263800
C      -3.152500    0.937500   -2.168500
H      -2.167500    1.349700   -2.379400
H      -3.900100    1.464400   -2.773000
H      -3.146700   -0.113100   -2.456000
C      -5.718400   -1.856600   -0.869200
H      -6.640900   -1.382800   -1.177600
C      -4.397300   -3.804800   -0.456900
H      -4.261400   -4.876500   -0.431900
C       3.837300   -0.951900   -1.754700
C      -3.428100    2.454700   -0.302500
H      -3.823800    2.498900    0.715500
H      -4.065800    3.079300   -0.940100
C       0.548900    3.919000   -0.127200
C       0.512600   -2.645400    0.055700
H      -0.189800   -2.918100   -0.737800
H       0.087700   -2.980900    1.005900
H       1.421100   -3.222500   -0.115200
C       3.190400   -0.931200    2.587000
H       2.235300   -1.455000    2.551200
H       2.989600    0.135600    2.703100
H       3.734000   -1.264100    3.473600
C       4.049500   -1.220900    1.345400
C      -3.362200   -2.965400   -0.096200
H      -2.398700   -3.353900    0.212100
C       5.359800   -0.831300   -1.801600
H       5.705500    0.135900   -1.435200
H       5.687900   -0.929900   -2.838900
H       5.850400   -1.619000   -1.230800
C       1.916400    4.280100   -0.071700
H       2.198900    5.325000   -0.099000
C      -5.597000   -3.235800   -0.851100
H      -6.430100   -3.860100   -1.146500
C      -4.722100    0.421400   -0.404600
H      -5.529700    0.781900   -1.052400
H      -4.969000    0.684500    0.626600
C       3.218300    0.058000   -2.734200
H       2.127100    0.043300   -2.694000
H       3.520800   -0.210400   -3.748200
H       3.565200    1.074400   -2.543800
C       3.397900   -2.362600   -2.173000
H       3.766200   -3.135500   -1.499200
H       3.801700   -2.572200   -3.165800
H       2.311900   -2.442000   -2.224100
C       4.231700   -2.736000    1.204300
H       4.656900   -3.123500    2.132300
H       4.917800   -2.994600    0.397700
H       3.283500   -3.249600    1.039300
C       5.408400   -0.535400    1.521200
H       5.307700    0.545500    1.611900
H       6.101000   -0.751800    0.712200
H       5.858700   -0.905100    2.445100
72
[(L)InCl3PtMe]+ (wb97xd/def2-tzvp, gas phase)
Pt     -1.300500   -0.590600   -0.696500
In      2.008800   -0.119900    0.543200
Cl      0.918800   -0.705500   -1.697500
Cl      0.770400   -1.803500    1.710200
Cl      2.796800    1.057300    2.490300
P      -3.314000   -0.439800    0.116500
N      -1.220700    1.595300    0.001800
O      -3.462600    1.204800    0.380100
N       1.068100    2.087400   -0.149600
N       3.798100   -1.493600    0.113300
C      -4.757800   -0.681000   -1.031200
C       4.942400   -0.904200   -0.239300
N       3.670700    1.135000   -0.722300
C       1.813800    4.353300   -0.375400
H       2.646800    5.024200   -0.532900
C      -0.212100    2.523500   -0.054900
C       4.945200    0.602800   -0.226300
H       5.071300    0.929200    0.808400
H       5.788000    0.983400   -0.811700
C      -1.515000   -2.526100   -1.323900
H      -2.304500   -3.089000   -0.831800
H      -0.570100   -3.030000   -1.120700
H      -1.695300   -2.533500   -2.401600
C      -0.494900    3.904400    0.003700
C       3.479300    2.525500   -0.334700
H       4.043000    3.194500   -0.994200
H       3.855000    2.662000    0.680900
C      -5.985400    0.142400   -0.618800
H      -6.751200    0.006900   -1.385200
H      -5.761600    1.206400   -0.559500
H      -6.413300   -0.175500    0.327800
C       2.037300    2.971100   -0.312000
C      -2.437000    2.038300    0.267800
C      -2.784300    3.399400    0.429700
H      -3.812100    3.646300    0.648400
C       5.996100   -3.028200   -0.479200
H       6.864100   -3.629600   -0.715900
C       3.587500    0.992900   -2.182700
H       3.659100   -0.056600   -2.460400
H       4.399400    1.549300   -2.663600
H       2.630000    1.367300   -2.535700
C       0.551900    4.818800   -0.176800
H       0.340800    5.880800   -0.157000
C      -1.819400    4.326300    0.258200
H      -2.038400    5.384400    0.326500
C      -3.176500   -2.596400    1.826100
H      -3.795800   -3.192500    1.155600
H      -3.316300   -2.986400    2.836200
H      -2.130500   -2.734700    1.554100
C       4.804700   -3.628500   -0.110400
H       4.709200   -4.702900   -0.047000
C       6.066200   -1.646100   -0.548200
H       6.981100   -1.146600   -0.837200
C       3.721000   -2.822900    0.178000
H       2.762300   -3.228400    0.476800
C      -3.563300   -1.110800    1.827200
C      -2.588400   -0.348500    2.739600
H      -2.620500   -0.807100    3.729500
H      -2.872600    0.698400    2.852700
H      -1.559000   -0.409800    2.386400
C      -5.130500   -2.165800   -1.107400
H      -5.522300   -2.543800   -0.163700
H      -4.290100   -2.786900   -1.414000
H      -5.915500   -2.283900   -1.857100
C      -4.298700   -0.201600   -2.416900
H      -5.140700   -0.280300   -3.107500
H      -3.477900   -0.802900   -2.804300
H      -3.979500    0.842300   -2.400700
C      -4.985300   -0.931600    2.361500
H      -5.709500   -1.549600    1.832500
H      -5.311100    0.108400    2.323000
H      -4.997900   -1.241700    3.408400
76
A-In (wb96xd/def2-tzvp, SMD CH2Cl2)
Pt     -1.717300   -0.094000   -1.225800
P      -3.305800   -0.566100    0.339600
O      -3.243100    0.859100    1.253800
N      -1.228100    1.429600    0.309600
N       0.982700    1.903900   -0.275200
N       4.126700   -1.332300    0.734200
N       3.770800    1.294100    0.040100
C      -2.194800   -1.497900   -2.642700
H      -2.535600   -2.438700   -2.200700
H      -2.986200   -1.141000   -3.312200
H      -1.323000   -1.721900   -3.265400
C      -2.254500    1.726500    1.083000
C      -2.415700    2.969800    1.742000
H      -3.295700    3.127500    2.348000
C      -1.493700    3.931700    1.517400
H      -1.604900    4.925000    1.934100
C      -0.342200    3.627500    0.750100
C      -0.193200    2.319800    0.248000
C       0.672400    4.559600    0.499000
H       0.557300    5.579300    0.845800
C       1.799900    4.154100   -0.154500
H       2.612400    4.835800   -0.362100
C       1.940900    2.795900   -0.463700
C       3.272800    2.274100   -0.933400
H       3.154700    1.775100   -1.895200
H       3.980200    3.099900   -1.047300
C       4.067700    1.944900    1.325000
H       4.435200    1.205900    2.034100
H       4.828000    2.720600    1.184800
H       3.168300    2.389100    1.742300
C       4.972300    0.608300   -0.444100
H       4.829600    0.355000   -1.494800
H       5.847900    1.258900   -0.365600
C       5.207700   -0.664600    0.326400
C       6.483700   -1.138500    0.577600
H       7.341800   -0.571600    0.241800
C       6.633900   -2.332600    1.260600
H       7.622500   -2.722300    1.466700
C       5.505300   -3.015900    1.684100
H       5.577700   -3.947800    2.226800
C       4.266400   -2.478700    1.400500
H       3.349800   -2.969400    1.702300
C      -3.120600   -1.854000    1.669100
C      -1.875300   -1.443700    2.464300
H      -2.064800   -0.565400    3.083600
H      -1.595000   -2.267400    3.126100
H      -1.022000   -1.240100    1.818500
C      -2.834300   -3.176700    0.944300
H      -1.956700   -3.094200    0.302100
H      -2.634900   -3.949800    1.691400
H      -3.678200   -3.510000    0.338600
C      -4.288600   -2.030100    2.636000
H      -5.169400   -2.447400    2.148300
H      -3.984600   -2.731200    3.418700
H      -4.564100   -1.092800    3.121700
C      -5.071600   -0.404100   -0.245900
C      -5.504400   -1.741600   -0.854300
H      -5.630800   -2.513400   -0.094400
H      -6.467300   -1.607100   -1.354300
H      -4.790600   -2.099900   -1.598700
C      -5.078400    0.670300   -1.344300
H      -6.108200    0.814800   -1.681900
H      -4.710500    1.630600   -0.975800
H      -4.473800    0.382200   -2.203000
C      -6.064200    0.032200    0.836300
H      -5.752000    0.957200    1.322300
H      -7.030200    0.218200    0.358700
H      -6.219800   -0.724300    1.600100
C      -0.622200    0.820300   -2.758700
H      -0.461000    1.885900   -2.557300
H       0.358200    0.365100   -2.911300
H      -1.167800    0.749000   -3.707000
In      2.055800   -0.417400    0.165000
Cl      2.553000   -0.827500   -2.219500
Cl      1.483500    0.193600    2.472800
Cl      0.918600   -2.577600    0.326200
76
B-In (wb97xd/def2-tzvp, SMD CH2Cl2)
Pt     -1.510100   -0.770500   -0.237700
P      -3.635900   -0.061000    0.028600
N       3.423800    0.695900    1.164700
N      -1.316300    1.458500   -0.541900
O      -3.576100    1.359100   -0.875800
N       0.777300    1.718200    0.413800
C       4.052200   -0.133900    2.202000
H       3.283000   -0.496300    2.879600
H       4.796700    0.440500    2.764500
H       4.535600   -0.991800    1.742600
N       6.686900    0.392800    0.478800
C      -4.243200    0.508400    1.690300
C       0.764700    4.445500   -0.030900
H       0.760100    5.509300   -0.234000
C      -0.262900    2.272100   -0.231300
C      -6.074000   -0.018800   -1.413700
H      -6.648000    0.366000   -0.575000
H      -6.754300   -0.604400   -2.037100
H      -5.718300    0.821600   -2.009000
C      -4.926800   -0.940700   -0.983000
C      -5.671100    1.049700    1.714900
H      -5.816000    1.854500    0.992400
H      -5.868000    1.456900    2.710100
H      -6.408500    0.270000    1.528000
C      -0.304700    3.657200   -0.479100
C      -1.461400    4.199700   -1.088100
H      -1.492500    5.255300   -1.326700
C       4.455400    1.277500    0.261600
H       3.939200    1.698900   -0.599400
H       4.962100    2.084600    0.800500
C      -2.438100    2.047400   -0.905800
C      -3.281800    1.608600    2.163400
H      -2.243000    1.275400    2.149300
H      -3.537300    1.861300    3.195000
H      -3.373300    2.520800    1.570900
C       2.724400    1.809900    1.814100
H       2.164500    1.406500    2.659400
H       3.434600    2.547300    2.198800
C       1.764900    3.867800    0.700000
H       2.579000    4.448800    1.109700
C       5.534100    0.327400   -0.194600
C      -4.104100   -0.686100    2.645300
H      -4.736300   -1.527400    2.363200
H      -4.407100   -0.362200    3.644000
H      -3.070900   -1.031700    2.701900
C      -4.230600   -1.456700   -2.251300
H      -3.736100   -0.654400   -2.802500
H      -4.990600   -1.892600   -2.904300
H      -3.493700   -2.226100   -2.027000
C      -1.882500   -2.708900    0.337900
H      -0.962200   -3.124200    0.753000
H      -2.187800   -3.333300   -0.506000
H      -2.653700   -2.774100    1.106700
C      -5.481600   -2.129600   -0.193200
H      -4.691400   -2.785500    0.173400
H      -6.117700   -2.717100   -0.859800
H      -6.092700   -1.810100    0.650900
C      -2.538900    3.404700   -1.283200
H      -3.481200    3.772200   -1.661900
C       5.354700   -0.537800   -1.265100
H       4.409100   -0.553300   -1.787300
C       7.585600   -1.313000   -0.933400
H       8.425900   -1.945400   -1.188000
C       6.395300   -1.371200   -1.637700
H       6.274900   -2.057200   -2.467000
C       1.725200    2.487700    0.919100
C       7.680800   -0.411200    0.113900
H       8.599700   -0.328700    0.685400
In      1.412900   -0.533900    0.108800
Cl      2.795500   -2.548100   -0.017500
Cl      0.670700   -0.933600    2.480700
Cl      2.126100    0.614700   -2.107000
C      -0.067000   -1.805800   -1.538700
H       0.790600   -1.437000   -2.096000
H       0.130600   -2.825100   -1.215800
H      -0.878400   -1.820700   -2.275500
76
TS-In (wb97xd/def2-tzvp, SMD CH2Cl2)
Pt     -1.745800   -0.759500    0.142300
P      -3.797800   -0.109100    0.017900
N       3.508200    0.592500    1.110100
N      -1.403600    1.342800   -0.395900
O      -3.636200    1.284500   -0.885600
N       0.720000    1.536000    0.507100
C       4.256300   -0.173400    2.121500
H       3.549600   -0.626900    2.812600
H       4.938200    0.483800    2.670300
H       4.824100   -0.963000    1.639200
N       6.751600    0.627200    0.376100
C      -4.592100    0.492100    1.583900
C       0.848100    4.234200   -0.140900
H       0.898000    5.278200   -0.424700
C      -0.295300    2.109900   -0.156100
C      -5.998400   -0.159700   -1.736700
H      -6.674500    0.267300   -1.000600
H      -6.593700   -0.779800   -2.411000
H      -5.563900    0.648600   -2.323900
C      -4.920400   -1.058600   -1.115800
C      -6.018800    1.005100    1.387000
H      -6.073900    1.782900    0.624100
H      -6.356500    1.440900    2.330400
H      -6.710900    0.204800    1.127800
C      -0.268100    3.471500   -0.517600
C      -1.391100    4.025800   -1.173900
H      -1.365500    5.061500   -1.488600
C       4.444400    1.305200    0.190500
H       3.857300    1.678600   -0.646500
H       4.862300    2.155000    0.738500
C      -2.474000    1.943600   -0.871900
C      -3.717100    1.635000    2.119700
H      -2.680800    1.323600    2.260500
H      -4.112400    1.932300    3.093500
H      -3.741900    2.514000    1.473300
C       2.719700    1.617300    1.816000
H       2.172600    1.119900    2.616400
H       3.386900    2.361500    2.258900
C       1.824400    3.655300    0.617500
H       2.677200    4.217500    0.971300
C       5.616500    0.504800   -0.319200
C      -4.572400   -0.650800    2.606800
H      -5.136800   -1.522500    2.276700
H      -5.030600   -0.286700    3.529300
H      -3.552700   -0.961900    2.835700
C      -4.052000   -1.616600   -2.252700
H      -3.496000   -0.830400   -2.767300
H      -4.712800   -2.091100   -2.981800
H      -3.345100   -2.363700   -1.895900
C      -2.168100   -2.666200    0.757700
H      -1.282900   -2.980100    1.319900
H      -2.299300   -3.342400   -0.091000
H      -3.032800   -2.770400    1.412800
C      -5.576900   -2.216300   -0.358700
H      -4.843700   -2.857500    0.130100
H      -6.122700   -2.827700   -1.080900
H      -6.291400   -1.865800    0.385900
C      -2.503300    3.271500   -1.342400
H      -3.413900    3.653700   -1.779300
C       5.535800   -0.269900   -1.467900
H       4.599300   -0.334500   -2.003500
C       7.832600   -0.837900   -1.171800
H       8.736100   -1.353900   -1.469100
C       6.661100   -0.950600   -1.900000
H       6.619800   -1.563300   -2.792000
C       1.712700    2.294100    0.930900
C       7.825400   -0.034500   -0.042900
H       8.726300    0.087500    0.549800
C       0.271800   -2.046500   -1.041300
H       0.921500   -2.140000   -1.914400
H       0.152200   -3.025100   -0.580700
H      -0.681800   -1.727000   -1.488700
In      1.766100   -0.844900    0.066500
Cl      3.458200   -2.669500   -0.087300
Cl      0.967600   -1.300400    2.458300
Cl      2.140300    0.472600   -2.152400
76
C-In (wb97xd/def2-tzvp, SMD CH2Cl2)
Pt     -1.810700   -0.621600    0.797900
P      -3.795300   -0.206600   -0.024100
N       3.496900    0.605200    0.960500
N      -1.396100    1.352200   -0.268900
O      -3.555100    1.126100   -0.997600
N       0.776600    1.637700    0.439900
C       3.898500   -0.376900    1.987100
H       3.005700   -0.752100    2.483100
H       4.556100    0.092800    2.724300
H       4.416700   -1.207600    1.522100
N       6.611500   -0.263400    0.577000
C      -5.043600    0.469900    1.176700
C       0.768300    4.325700   -0.178300
H       0.773500    5.368200   -0.472100
C      -0.308800    2.172000   -0.126800
C      -5.392300   -0.656100   -2.310900
H      -6.277100   -0.206600   -1.866400
H      -5.729700   -1.400700   -3.036200
H      -4.845600    0.113200   -2.854800
C      -4.505200   -1.374800   -1.286700
C      -6.373800    0.845900    0.522900
H      -6.239100    1.527000   -0.318600
H      -6.989000    1.356500    1.268100
H      -6.927000   -0.029200    0.183800
C      -0.332800    3.523200   -0.520300
C      -1.469000    3.997000   -1.217200
H      -1.496300    5.022100   -1.564500
C       4.703300    1.193200    0.296700
H       4.343000    1.863500   -0.480900
H       5.227800    1.782900    1.054200
C      -2.444600    1.854700   -0.883500
C      -4.416400    1.732100    1.788900
H      -3.433200    1.532000    2.219400
H      -5.070200    2.083200    2.590500
H      -4.324400    2.540200    1.061400
C       2.806000    1.719200    1.650100
H       2.273500    1.298200    2.502600
H       3.537000    2.434000    2.032300
C       1.800000    3.788100    0.542900
H       2.641200    4.385900    0.865400
C       5.715100    0.233200   -0.280000
C      -5.275700   -0.547600    2.299600
H      -5.661500   -1.498900    1.934300
H      -6.014200   -0.131100    2.988900
H      -4.360600   -0.737500    2.860600
C      -3.312600   -1.991800   -2.030100
H      -2.682600   -1.231600   -2.495200
H      -3.698000   -2.638100   -2.822400
H      -2.689600   -2.593500   -1.368600
C      -2.371400   -2.362500    1.719700
H      -2.060200   -2.314800    2.766900
H      -1.831800   -3.186400    1.243500
H      -3.434200   -2.595900    1.700800
C      -5.305300   -2.489600   -0.606500
H      -4.713500   -3.033500    0.129200
H      -5.610800   -3.203700   -1.375000
H      -6.208600   -2.115000   -0.125700
C      -2.512400    3.159300   -1.424800
H      -3.412800    3.460600   -1.939500
C       5.762000   -0.047200   -1.638300
H       5.020400    0.379600   -2.299000
C       7.664600   -1.422700   -1.228000
H       8.453200   -2.087300   -1.555500
C       6.753000   -0.885500   -2.119300
H       6.806100   -1.119200   -3.175400
C       1.765500    2.417300    0.821200
C       7.550600   -1.078700    0.109600
H       8.253900   -1.469000    0.838200
C       0.326600   -1.184800   -1.863500
H       0.812600   -1.503100   -2.788400
H      -0.162300   -2.039400   -1.397500
H      -0.407200   -0.413700   -2.091700
In      1.902100   -0.421600   -0.600500
Cl      3.378100   -2.429500   -0.663600
Cl      2.602900    1.308900   -2.371100
Cl      0.392800   -1.170000    1.709700
68
D (wb97xd/def2-tzvp, SMD CH2Cl2)
Pt     -0.035100   -0.208900    1.026100
P      -2.136200   -0.649500    0.952300
O      -2.837500    0.837600    0.646700
N      -0.751500    1.671700    0.424500
N       1.404500    2.318500    0.239300
N       2.767400   -0.691700   -1.507500
N       3.937200    1.392100    0.330600
C       0.762900   -1.951700    1.710800
H       0.588700   -2.099900    2.780900
H       0.480300   -2.868300    1.191500
H       1.844900   -1.805200    1.561600
C      -2.042800    1.876300    0.354500
C      -2.595200    3.118200   -0.006300
H      -3.668100    3.234700   -0.048700
C      -1.735200    4.139200   -0.295400
H      -2.121800    5.110300   -0.579400
C      -0.336200    3.939300   -0.231200
C       0.118600    2.669700    0.140500
C       0.663700    4.898200   -0.511200
H       0.378600    5.902500   -0.800100
C       1.975900    4.535100   -0.420700
H       2.765300    5.243300   -0.638100
C       2.317000    3.210100   -0.049300
C       3.769600    2.774400   -0.000800
H       4.197200    2.984800   -0.984200
H       4.296400    3.438900    0.700300
C       4.096000    1.092800    1.729200
H       3.944500    0.025200    1.906800
H       5.093600    1.361900    2.115500
H       3.347400    1.628700    2.315900
C       4.649100    0.525700   -0.577100
H       4.751100    1.027200   -1.540300
H       5.662900    0.297500   -0.215800
C       3.903600   -0.772700   -0.809200
C       4.371900   -1.979200   -0.306700
H       5.297200   -2.005400    0.255200
C       3.644100   -3.137200   -0.535800
H       3.990100   -4.088700   -0.151300
C       2.468900   -3.052000   -1.259900
H       1.865100   -3.926100   -1.464500
C       2.074600   -1.804900   -1.720900
H       1.157900   -1.698500   -2.292500
C      -2.954300   -1.105600    2.544400
C      -2.255500   -0.302200    3.650800
H      -2.299400    0.773300    3.466900
H      -2.772500   -0.501900    4.591900
H      -1.211300   -0.592200    3.763900
C      -2.759300   -2.603900    2.791200
H      -1.711000   -2.898800    2.720000
H      -3.101200   -2.830700    3.803400
H      -3.344100   -3.207800    2.097600
C      -4.445700   -0.749500    2.551000
H      -5.018900   -1.308800    1.815900
H      -4.838600   -1.001400    3.538700
H      -4.608700    0.315700    2.388100
C      -2.640200   -1.619200   -0.543800
C      -1.883100   -2.951300   -0.576500
H      -2.072400   -3.567700    0.301400
H      -2.221000   -3.507400   -1.453800
H      -0.808300   -2.795600   -0.667700
C      -2.226700   -0.786500   -1.767000
H      -2.419400   -1.384400   -2.660100
H      -2.804800    0.134400   -1.852400
H      -1.164400   -0.536000   -1.750500
C      -4.149700   -1.866800   -0.586200
H      -4.723100   -0.944300   -0.485400
H      -4.391600   -2.304400   -1.557400
H      -4.468600   -2.570000    0.182200
8
InCl3Me- (wb97xd/def2-tzvp, SMD CH2Cl2)
In      0.001100   -0.001900    0.292000
Cl     -0.358300    2.178700   -0.718100
Cl     -1.708600   -1.389300   -0.742200
Cl      2.066100   -0.771100   -0.735700
C      -0.004500   -0.023200    2.436200
H       0.817800    0.587300    2.811400
H      -0.949300    0.378000    2.805000
H       0.115600   -1.047200    2.792100
4
InCl3 (wb97xd/def2-tzvp, SMD CH2Cl2)
In      0.000000    0.000000   -0.002600
Cl     -0.000000   -0.000000    2.313000
Cl      0.000000    2.006600   -1.152800
Cl      0.000000   -2.006600   -1.152800
72
[(L)InCl2(mu-Cl)PtMe]+ (wb97xd/def2-tzvp, SMD, CH2Cl2)
Pt      5.507300   15.429900   10.183300
In      7.685400   17.111700   12.576900
Cl      6.517000   17.648400   10.339700
Cl      8.608000   15.049800   11.703500
Cl      8.335000   16.536300   14.879900
P       4.524500   13.494000    9.977200
N       4.462400   15.375300   12.225800
O       3.559100   13.448500   11.327500
N       5.406100   17.219200   13.354100
N       9.502900   18.369500   11.988000
C       3.221100   13.303900    8.661700
C       9.624200   19.541700   12.615300
N       7.279500   19.325900   13.296800
C       4.201500   18.295000   15.128900
H       4.158800   19.124400   15.821000
C       4.414600   16.294800   13.244800
C       8.601300   19.844100   13.678300
H       8.915000   19.351400   14.600100
H       8.558900   20.919500   13.865500
C       6.329400   15.387200    8.310800
H       6.261100   14.439500    7.781600
H       7.388800   15.635700    8.412600
H       5.850900   16.157200    7.698100
C       3.357100   16.281300   14.178000
C       6.393500   19.192500   14.447600
H       5.946200   20.156000   14.706200
H       6.973500   18.860300   15.309500
C       2.108400   12.338000    9.088700
H       1.365200   12.316100    8.287900
H       1.607700   12.669100    9.997800
H       2.461800   11.320600    9.236300
C       5.287700   18.186300   14.253500
C       3.571400   14.397200   12.258800
C       2.549900   14.256500   13.220700
H       1.884800   13.408700   13.150500
C      11.591900   20.039600   11.367000
H      12.412500   20.701700   11.122600
C       6.666000   20.208100   12.288700
H       7.293200   20.256700   11.401100
H       6.551800   21.213600   12.703500
H       5.690400   19.822900   12.003200
C       3.260700   17.314700   15.120300
H       2.434100   17.316200   15.820000
C       2.421700   15.224000   14.152100
H       1.625000   15.201500   14.884500
C       6.732300   12.018000    9.225900
H       6.382600   11.982900    8.193900
H       7.354600   11.136600    9.397100
H       7.357500   12.902100    9.352200
C      11.454800   18.822100   10.719900
H      12.155100   18.501600    9.961800
C      10.662100   20.407000   12.324600
H      10.732300   21.353800   12.842800
C      10.391000   18.012400   11.058400
H      10.230900   17.052000   10.585600
C       5.582300   11.994100   10.240200
C       6.165000   12.123700   11.655500
H       6.902000   11.329300   11.792600
H       5.399100   12.004300   12.422800
H       6.672500   13.077400   11.804700
C       3.844800   12.823600    7.348100
H       4.242000   11.812400    7.426500
H       4.637500   13.485400    7.000800
H       3.063900   12.815400    6.584100
C       2.598900   14.691500    8.451400
H       1.774500   14.593900    7.741000
H       3.319200   15.401900    8.046300
H       2.192900   15.102500    9.378600
C       4.816900   10.673500   10.142500
H       4.477700   10.463300    9.128700
H       3.960000   10.645300   10.817000
H       5.495200    9.868600   10.436200
