33
1Cl singlet
Pt     -1.222600   -0.506400    0.015400
N      -3.236900   -0.625900   -0.033200
C      -5.300600   -1.804200   -0.132400
H      -5.811100   -2.756800   -0.164200
C      -3.025200    1.721900    0.024100
C      -1.233300    3.815500    0.221800
H      -0.525800    4.633000    0.307000
C      -3.896600    0.558700   -0.044100
C      -3.922500   -1.772600   -0.074200
H      -3.322600   -2.672700   -0.060600
C      -5.993500   -0.603200   -0.150400
H      -7.075200   -0.590000   -0.198300
C      -5.285200    0.581500   -0.105400
H      -5.803900    1.529900   -0.117000
C      -1.645300    1.427800    0.078400
C      -3.490900    3.035100    0.056800
H      -4.553400    3.244500    0.012700
C      -2.594700    4.085600    0.151800
H      -2.953700    5.107000    0.177800
C      -0.767400    2.506900    0.187500
H       0.301000    2.339700    0.254000
C       1.416500    0.269300   -1.031700
H       0.788600    0.606400   -1.844300
C       2.789600    0.399700   -1.093000
H       3.242400    0.840700   -1.969500
C       3.544700   -0.039800   -0.017300
I       5.614900    0.144600   -0.041100
C       2.902500   -0.602300    1.074200
H       3.446300   -0.963200    1.935500
C       1.525800   -0.705900    1.049400
H       0.985400   -1.151800    1.871900
N       0.788700   -0.270800    0.020100
Cl     -0.820700   -2.899800   -0.017800
33
1Cl triplet
Pt     -1.227300   -0.498500    0.019600
N      -3.220400   -0.653400   -0.038200
C      -5.301300   -1.810600   -0.145200
H      -5.808400   -2.764800   -0.173600
C      -3.074500    1.688600    0.008300
C      -1.211500    3.781800    0.293000
H      -0.520400    4.605600    0.417700
C      -3.902800    0.575300   -0.061300
C      -3.922500   -1.784200   -0.075800
H      -3.340000   -2.695800   -0.052400
C      -6.017400   -0.589700   -0.182000
H      -7.098100   -0.587700   -0.240800
C      -5.320500    0.579500   -0.140300
H      -5.837700    1.529500   -0.164300
C      -1.627500    1.400300    0.102900
C      -3.515000    3.046600    0.011100
H      -4.568100    3.279000   -0.084000
C      -2.608100    4.049900    0.151200
H      -2.948100    5.079200    0.163300
C      -0.754400    2.479000    0.265600
H       0.308200    2.300000    0.374500
C       1.421400    0.317400   -1.012400
H       0.790700    0.683700   -1.810000
C       2.794400    0.447700   -1.076200
H       3.243300    0.920200   -1.938200
C       3.554600   -0.035200   -0.023000
I       5.624900    0.141200   -0.053700
C       2.917000   -0.637200    1.050500
H       3.465000   -1.032100    1.894100
C       1.540100   -0.733800    1.031400
H       1.003300   -1.205900    1.841400
N       0.798300   -0.259000    0.023100
Cl     -0.821200   -2.881300    0.000200
36
2Cl_singlet
Pt     -0.890900   -1.030700    0.016500
I       5.798200    0.531200    0.008500
Cl     -0.279700   -3.350000    0.026900
N       1.078500   -0.553500    0.007400
N      -2.911600   -1.351800    0.031600
C      -1.555300    0.788300   -0.013200
C       1.590300    0.270900    0.929800
H       0.897700    0.673500    1.654400
O      -0.906100    1.978000   -0.048000
C      -3.490100   -2.553800    0.060500
H      -2.811500   -3.396300    0.071900
C      -3.151600    2.395800   -0.052200
C      -2.728100    5.148500   -0.134500
H      -2.585500    6.221500   -0.167400
C      -3.686100   -0.226700    0.015600
C      -2.917000    0.979500   -0.014000
C       2.929400    0.602500    0.968700
H       3.288500    1.267700    1.740900
C       1.899500   -1.071000   -0.915200
H       1.452300   -1.743500   -1.632300
C      -5.073900   -0.334700    0.028600
H      -5.674800    0.563500    0.015400
C      -4.861300   -2.714900    0.075000
H      -5.281100   -3.710700    0.099000
C      -5.663800   -1.582800    0.058500
H      -6.743100   -1.673200    0.069400
C      -4.249100    3.256500   -0.074800
H      -5.262900    2.877100   -0.061900
C      -1.865500    2.958000   -0.071600
C      -1.618200    4.312400   -0.112300
H      -0.607900    4.700800   -0.127500
C      -4.021300    4.624300   -0.115800
H      -4.866500    5.301800   -0.134300
C       3.248400   -0.780200   -0.954600
H       3.863100   -1.222000   -1.725700
C       3.772500    0.068600    0.006900
36
2Cl triplet
Pt     -0.882600   -1.019600    0.013200
I       5.818500    0.543900    0.014300
Cl     -0.267100   -3.337100    0.021700
N       1.095000   -0.540100    0.004100
N      -2.875900   -1.365800    0.032600
C      -1.529300    0.771900   -0.010700
C       1.600000    0.320200    0.898800
H       0.900900    0.747000    1.603100
O      -0.913900    1.994300   -0.067100
C      -3.470400   -2.569700    0.051800
H      -2.800900   -3.419300    0.050700
C      -3.185300    2.359900   -0.043600
C      -2.819700    5.104900   -0.152100
H      -2.696000    6.180000   -0.195300
C      -3.710600   -0.223100    0.030300
C      -2.962600    0.955600   -0.001600
C       2.937700    0.656200    0.936700
H       3.288100    1.352600    1.685000
C       1.927700   -1.091000   -0.889600
H       1.487600   -1.786300   -1.589000
C      -5.105000   -0.360000    0.054600
H      -5.712200    0.536000    0.053800
C      -4.834600   -2.732700    0.074600
H      -5.236500   -3.736900    0.091100
C      -5.688300   -1.599600    0.077600
H      -6.763500   -1.711700    0.096400
C      -4.305100    3.199000   -0.057700
H      -5.307200    2.792600   -0.027300
C      -1.900300    2.937600   -0.084400
C      -1.687600    4.295200   -0.138800
H      -0.688900    4.709700   -0.171500
C      -4.108600    4.566300   -0.111700
H      -4.962500    5.231400   -0.123900
C       3.277600   -0.805400   -0.922900
H       3.900100   -1.278200   -1.669100
C       3.792400    0.082600    0.008300
45
3Cl singlet
Pt     -0.090200   -0.326100   -0.167900
I       6.742400    0.045400    0.343800
N       1.921200   -0.176600   -0.042000
C      -0.326800    1.583900   -0.594600
O      -6.403100    1.587100    1.286500
N      -2.144400   -0.257100   -0.258600
O      -7.249200   -0.048200    0.018800
C       4.672900   -0.051300    0.179200
C       3.866300    0.659700    1.053300
H       4.277000    1.275900    1.840300
C      -4.868700    0.212000    0.194100
C      -1.966200    3.395900   -0.487100
H      -2.977800    3.741800   -0.311300
C      -3.972200    1.237300    0.116900
H      -4.301200    2.253700    0.269800
C      -3.032500   -1.301800   -0.318800
C       0.630900    2.523900   -0.975000
H       1.649900    2.218400   -1.180200
C      -2.614000    0.991200   -0.149300
C      -3.443700   -3.638800   -0.748400
H      -3.073900   -4.613500   -1.042600
C      -4.423900   -1.111100   -0.072700
C      -2.577100   -2.581100   -0.684000
H      -1.529600   -2.709100   -0.906700
C       0.300400    3.867200   -1.105000
H       1.061100    4.577400   -1.410000
C      -6.300500    0.538000    0.477100
C      -5.281000   -2.231200   -0.110900
H      -6.331100   -2.087500    0.092800
C      -1.640600    2.043800   -0.376500
C      -4.800700   -3.471000   -0.435600
H      -5.473500   -4.319000   -0.468900
C       2.496200    0.573400    0.904800
H       1.829800    1.117000    1.559000
C       4.083100   -0.829300   -0.804700
H       4.668100   -1.403900   -1.508500
C      -0.992400    4.310000   -0.847900
H      -1.240600    5.359800   -0.942400
C       2.705100   -0.871600   -0.874600
H       2.202400   -1.478900   -1.613300
C      -7.733300    2.022100    1.577600
H      -7.624800    2.872300    2.244300
H      -8.293800    1.224900    2.064100
H      -8.244100    2.317100    0.661800
Cl      0.304900   -2.577800    0.687200
45
3Cl triplet
Pt     -0.114800   -0.287500   -0.213300
I       6.722400    0.000500    0.479700
N       1.913000   -0.159200   -0.047400
C      -0.347800    1.599400   -0.723100
O      -6.348500    1.712900    1.210800
N      -2.096700   -0.257400   -0.328500
O      -6.995900   -0.426200    1.123400
C       4.658500   -0.068000    0.254000
C       3.844200    0.776200    0.992400
H       4.246400    1.485300    1.701700
C      -4.805100    0.178900    0.376700
C      -2.012300    3.413300   -0.762200
H      -3.032600    3.755100   -0.637400
C      -3.929600    1.245100    0.205700
H      -4.274000    2.251600    0.391200
C      -2.989200   -1.281100   -0.475200
C       0.614000    2.523700   -1.138800
H       1.637100    2.211000   -1.307100
C      -2.629600    1.055300   -0.198500
C      -3.416000   -3.578200   -1.143700
H      -3.057700   -4.507100   -1.568700
C      -4.357300   -1.128800   -0.084600
C      -2.556000   -2.498000   -1.024700
H      -1.533400   -2.570700   -1.362300
C       0.276900    3.848400   -1.357300
H       1.034100    4.547200   -1.693400
C      -6.140500    0.414500    0.922400
C      -5.184900   -2.234800   -0.201600
H      -6.210900   -2.144300    0.120400
C      -1.686700    2.061800   -0.553800
C      -4.723400   -3.451200   -0.720400
H      -5.408400   -4.286700   -0.795600
C       2.478200    0.702100    0.807500
H       1.806600    1.346500    1.356700
C       4.079500   -0.961200   -0.634400
H       4.671300   -1.641000   -1.230500
C      -1.035800    4.296600   -1.154600
H      -1.282200    5.337400   -1.324900
C       2.704400   -0.980900   -0.748200
H       2.210300   -1.674300   -1.413000
C      -7.623900    2.026500    1.755900
H      -7.619200    3.100700    1.921800
H      -7.781800    1.501100    2.698000
H      -8.419200    1.756400    1.060900
Cl      0.141800   -2.541200    0.640800
36
4_Cl singlet
Pt     -0.769600   -1.125700    0.004700
I       5.859900    0.683400    0.020500
Cl     -0.039600   -3.408600   -0.004600
N       1.182000   -0.567700    0.000800
N      -2.757300   -1.529500    0.030100
C      -1.504800    0.683500   -0.018400
C       1.707300    0.099000    1.036200
H       1.034600    0.335100    1.848600
S      -0.729000    2.213400   -0.085000
C      -3.265200   -2.763200    0.053800
H      -2.537400   -3.563400    0.046600
C      -3.335800    2.183300   -0.030600
C      -3.674000    4.974100   -0.107300
H      -3.819000    6.046900   -0.136100
C      -3.585500   -0.443900    0.036200
C      -2.880700    0.815100    0.000900
C       3.035700    0.471800    1.083100
H       3.406400    1.006400    1.945800
C       1.979600   -0.887900   -1.025900
H       1.522800   -1.438800   -1.835300
C      -4.964600   -0.640400    0.071400
H      -5.628100    0.209200    0.080600
C      -4.623300   -3.005300    0.085800
H      -4.985200   -4.023800    0.103400
C      -5.484800   -1.919600    0.095900
H      -6.557500   -2.066100    0.123000
C      -4.619200    2.747300   -0.024700
H      -5.502600    2.126200    0.008500
C      -2.238100    3.072100   -0.077300
C      -2.393600    4.451600   -0.115500
H      -1.528800    5.103000   -0.151300
C      -4.776900    4.120200   -0.062300
H      -5.776600    4.537800   -0.056700
C       3.316200   -0.545700   -1.061900
H       3.912200   -0.825400   -1.918900
C       3.853100    0.145900    0.012600
36
4_Cl triplet
Pt     -0.760400   -1.107900    0.006500
I       5.881700    0.689700    0.028900
Cl     -0.012400   -3.390400    0.013800
N       1.196600   -0.540600   -0.001600
N      -2.722500   -1.543800    0.035400
C      -1.476700    0.676600   -0.040000
C       1.707600    0.185300    1.000900
H       1.022000    0.469000    1.786800
S      -0.746400    2.233600   -0.167400
C      -3.230700   -2.780700    0.059300
H      -2.501700   -3.580000    0.058500
C      -3.383700    2.145700   -0.017200
C      -3.773800    4.916100   -0.095600
H      -3.931900    5.987200   -0.127000
C      -3.606300   -0.447800    0.035500
C      -2.937300    0.782100    0.000700
C       3.036200    0.557200    1.048800
H       3.393800    1.140900    1.884900
C       2.011000   -0.921000   -0.994200
H       1.565000   -1.514400   -1.779000
C      -4.995600   -0.686700    0.057200
H      -5.675900    0.150600    0.046900
C      -4.582000   -3.039000    0.084400
H      -4.920400   -4.065700    0.103800
C      -5.493000   -1.960000    0.081800
H      -6.560600   -2.134400    0.095600
C      -4.676200    2.686400    0.045500
H      -5.541400    2.046500    0.132100
C      -2.295200    3.045200   -0.111700
C      -2.478600    4.413700   -0.153300
H      -1.631600    5.084000   -0.228400
C      -4.863300    4.056200    0.005700
H      -5.866400    4.460100    0.055600
C       3.350400   -0.588600   -1.025300
H       3.959900   -0.921100   -1.853400
C       3.871800    0.163300    0.015500
