55
Ir_acac_GS
C      -2.487600    0.867800    1.592000
H      -1.786000    1.522800    2.093800
C      -3.826600    0.797100    1.951400
H      -4.201600    1.416700    2.757500
C      -4.659800   -0.083400    1.253000
H      -5.711600   -0.165300    1.506900
C      -4.126600   -0.857300    0.227800
H      -4.757500   -1.545200   -0.321800
C      -2.767500   -0.750700   -0.096300
C      -2.061800   -1.505700   -1.134300
C      -2.684800   -2.452600   -1.964300
C      -1.939100   -3.140100   -2.920700
H      -2.419300   -3.872100   -3.562800
C      -0.566500   -2.880000   -3.043800
C       0.055200   -1.938100   -2.218700
H       1.120300   -1.757500   -2.331100
C      -0.671600   -1.224300   -1.251500
C       2.487600    0.868100   -1.591700
H       1.786000    1.523300   -2.093300
C       3.826600    0.797700   -1.951100
H       4.201500    1.417400   -2.757100
C       4.659800   -0.082900   -1.252900
H       5.711600   -0.164700   -1.506700
C       4.126700   -0.857100   -0.227800
H       4.757600   -1.545100    0.321600
C       2.767600   -0.750700    0.096200
C       2.061900   -1.506000    1.134000
C       2.684800   -2.453100    1.963800
C       1.939200   -3.140800    2.920100
H       2.419400   -3.873000    3.562000
C       0.566600   -2.880700    3.043300
C      -0.055100   -1.938600    2.218400
H      -1.120100   -1.757900    2.330900
C       0.671700   -1.224500    1.251400
Ir      0.000000    0.189600    0.000100
N       1.974300    0.118200   -0.599400
N      -1.974300    0.118000    0.599500
H      -0.019100   -3.418000    3.785100
H       3.747100   -2.658800    1.869000
H      -3.747000   -2.658300   -1.869600
H       0.019200   -3.417100   -3.785700
O       0.558300    1.770200    1.407400
O      -0.558700    1.770100   -1.407100
C      -0.483600    3.023000   -1.173500
C       0.483500    3.023100    1.173700
C       0.000100    3.637600    0.000000
H       0.000100    4.720900   -0.000000
C       0.960000    3.908300    2.306000
H       2.003500    3.669200    2.537700
H       0.880100    4.971200    2.071000
H       0.371000    3.694200    3.204600
C      -0.960200    3.908100   -2.305900
H      -2.003600    3.668900   -2.537700
H      -0.880500    4.971000   -2.070900
H      -0.371100    3.694200   -3.204400
55
Ir_acac_ES
C       2.413600    1.084500   -1.585500
H       1.676700    1.699000   -2.090200
C       3.753700    1.095500   -1.959000
H       4.078100    1.740900   -2.766500
C       4.671900    0.244300   -1.268200
H       5.719700    0.229000   -1.548400
C       4.207900   -0.552800   -0.249900
H       4.885700   -1.207900    0.286200
C       2.828700   -0.535500    0.119000
C       2.213200   -1.277100    1.146100
C       2.888800   -2.189500    2.019700
C       2.181900   -2.863700    2.992000
H       2.706500   -3.549600    3.651900
C       0.774100   -2.683800    3.152600
C       0.091000   -1.808600    2.302800
H      -0.982000   -1.686900    2.418000
C       0.757300   -1.088500    1.305600
C      -2.593200    0.670900    1.532900
H      -1.972700    1.406600    2.029600
C      -3.927200    0.476400    1.865800
H      -4.382000    1.078400    2.643500
C      -4.649300   -0.506000    1.180700
H      -5.692600   -0.687700    1.416800
C      -4.018200   -1.252100    0.190600
H      -4.564500   -2.015200   -0.349900
C      -2.670600   -1.015600   -0.108700
C      -1.875100   -1.712100   -1.124800
C      -2.384800   -2.728400   -1.948000
C      -1.560300   -3.339000   -2.892600
H      -1.955400   -4.123700   -3.530100
C      -0.223400   -2.934800   -3.015700
C       0.289200   -1.925700   -2.195900
H       1.327200   -1.626500   -2.301500
C      -0.519900   -1.296100   -1.238700
Ir     -0.003600    0.187500    0.004500
N      -1.985600   -0.055400    0.578800
N       1.944600    0.311500   -0.598700
H       0.418500   -3.410700   -3.752200
H      -3.418700   -3.047500   -1.859300
H       3.957600   -2.351100    1.921700
H       0.245200   -3.230200    3.927000
O      -0.699100    1.687100   -1.430000
O       0.390100    1.874600    1.358400
C       0.131900    3.103100    1.123600
C      -0.816900    2.941100   -1.217600
C      -0.444100    3.633200   -0.048500
H      -0.604200    4.704300   -0.057800
C      -1.402400    3.726600   -2.370400
H      -2.392500    3.327000   -2.614500
H      -1.489400    4.792200   -2.150800
H      -0.771100    3.592700   -3.255600
C       0.486200    4.051800    2.248000
H       1.558300    3.976500    2.459700
H       0.239300    5.089200    2.015600
H      -0.045900    3.749700    3.156600
54
Irpic_GS
C       1.258900    2.208600   -1.905600
C       2.014400    2.241800   -0.584900
C       3.068900    3.125300   -0.365000
H       3.349200    3.809000   -1.156700
C       3.730900    3.102200    0.862700
H       4.554700    3.781000    1.056800
C       3.316300    2.191200    1.835800
H       3.802400    2.136600    2.803200
C       2.253600    1.338200    1.549600
H       1.888100    0.614300    2.268800
N       1.617100    1.368700    0.366700
O       0.327600    1.326300   -2.002800
O       1.587400    3.010600   -2.797500
C       1.965500   -1.412300   -1.918100
H       1.702600   -0.625700   -2.615200
C       2.884800   -2.405600   -2.226300
H       3.370000   -2.408400   -3.195200
C       3.158400   -3.384400   -1.265000
H       3.871300   -4.175800   -1.471800
C       2.504800   -3.337300   -0.038300
H       2.702700   -4.089700    0.715200
C       1.582100   -2.316300    0.224300
C       0.807500   -2.141200    1.454500
C       0.922600   -2.983700    2.572900
C       0.146200   -2.748600    3.706200
H       0.234900   -3.398300    4.571300
C      -0.748900   -1.669100    3.718800
C      -0.865200   -0.828800    2.607800
H      -1.566700   -0.000800    2.641700
C      -0.090800   -1.037500    1.454900
C      -1.337300    2.545200    1.013000
H      -0.308700    2.780400    1.253000
C      -2.378300    3.390200    1.370800
H      -2.165100    4.311300    1.900400
C      -3.683900    3.020700    1.032700
H      -4.523300    3.655600    1.296200
C      -3.896600    1.826300    0.353900
H      -4.901100    1.523900    0.084700
C      -2.811600    1.006400    0.015800
C      -2.890100   -0.276200   -0.686500
C      -4.096300   -0.844700   -1.129900
C      -4.087600   -2.074700   -1.785300
H      -5.018600   -2.515400   -2.128200
C      -2.869600   -2.736900   -1.995200
C      -1.669200   -2.171800   -1.554400
H      -0.740500   -2.708000   -1.725800
C      -1.645900   -0.930600   -0.897500
Ir     -0.039700    0.078800   -0.208800
N      -1.542800    1.387400    0.356400
N       1.335400   -1.369300   -0.729500
H      -2.859100   -3.698300   -2.502500
H      -5.042000   -0.336100   -0.968000
H       1.614400   -3.820700    2.566300
H      -1.358500   -1.484700    4.599700
54
Irpic_ES
C       1.055600    2.231500   -1.995800
C       1.861800    2.349400   -0.711500
C       2.876000    3.292900   -0.565700
H       3.087900    3.962300   -1.390200
C       3.586900    3.344500    0.633600
H       4.382100    4.069600    0.770800
C       3.258600    2.449200    1.652800
H       3.785800    2.452900    2.600000
C       2.229300    1.535600    1.439800
H       1.924700    0.823600    2.198700
N       1.548500    1.492900    0.283500
O       0.168200    1.298600   -2.019700
O       1.298900    3.016300   -2.927300
C       2.006900   -1.304000   -1.940400
H       1.683300   -0.563600   -2.663700
C       2.986500   -2.247600   -2.248000
H       3.444800   -2.240400   -3.229500
C       3.354100   -3.208300   -1.258400
H       4.107100   -3.957600   -1.477800
C       2.740600   -3.173400   -0.029700
H       3.002300   -3.895200    0.735500
C       1.745800   -2.188000    0.259800
C       1.045500   -2.019500    1.467700
C       1.227100   -2.822500    2.642400
C       0.490300   -2.560300    3.775400
H       0.642000   -3.170200    4.661900
C      -0.472800   -1.503500    3.814700
C      -0.680800   -0.717500    2.677000
H      -1.425300    0.072200    2.707100
C       0.043900   -0.929800    1.500300
C      -1.517900    2.479900    0.974400
H      -0.504900    2.801200    1.180000
C      -2.614300    3.253600    1.329100
H      -2.463200    4.207400    1.820400
C      -3.893800    2.769000    1.040600
H      -4.774400    3.344400    1.306200
C      -4.028600    1.538400    0.407400
H      -5.012100    1.149500    0.174700
C      -2.889700    0.796800    0.067800
C      -2.881000   -0.503600   -0.607900
C      -4.045000   -1.174600   -1.015400
C      -3.948500   -2.407600   -1.659200
H      -4.848500   -2.925700   -1.975300
C      -2.687300   -2.972600   -1.896900
C      -1.526900   -2.308600   -1.490600
H      -0.559300   -2.762600   -1.679500
C      -1.596600   -1.066700   -0.841000
Ir     -0.062700    0.067000   -0.201400
N      -1.649600    1.286500    0.367000
N       1.397600   -1.259300   -0.752900
H      -2.612500   -3.933600   -2.398500
H      -5.025500   -0.744500   -0.836200
H       1.947900   -3.633700    2.644200
H      -1.039100   -1.323900    4.722800
61
Irppy_GS
Ir     -0.000200   -0.000000    0.025400
N       1.712700   -0.700900   -1.088100
C       2.274700   -1.841100   -0.595900
C       3.404400   -2.387300   -1.225700
C       3.945600   -1.765000   -2.345300
C       3.354200   -0.593700   -2.830800
C       2.239500   -0.097000   -2.167000
C       0.478000   -1.666700    1.073000
C       1.605400   -2.393400    0.588900
C       2.046400   -3.567600    1.225900
C       1.381000   -4.050900    2.350400
C       0.265200   -3.355100    2.838400
C      -0.173900   -2.189100    2.206700
H       3.855500   -3.292600   -0.838300
H       4.818700   -2.185800   -2.833700
H       3.745000   -0.075200   -3.698700
H       1.739800    0.808000   -2.493400
H       2.908500   -4.110600    0.849600
H       1.724400   -4.957000    2.840600
H      -0.261200   -3.726300    3.714700
H      -1.038200   -1.665800    2.604500
N      -1.464900   -1.132200   -1.087300
C      -2.732800   -1.049500   -0.593600
C      -3.771300   -1.754400   -1.222800
C      -3.504000   -2.533500   -2.343200
C      -2.194500   -2.606200   -2.830200
C      -1.206400   -1.889400   -2.167200
C      -1.681700    0.418600    1.075000
C      -2.875200   -0.194400    0.591800
C      -4.112100    0.010800    1.229900
C      -4.197200    0.829000    2.354200
C      -3.036300    1.447800    2.841000
C      -1.807500    1.244800    2.208500
H      -4.780300   -1.692800   -0.834100
H      -4.305300   -3.079100   -2.831000
H      -1.941700   -3.203300   -3.698800
H      -0.173300   -1.908900   -2.494900
H      -5.013700   -0.464400    0.854500
H      -5.153200    0.984900    2.845100
H      -3.093900    2.089800    3.717000
H      -0.922000    1.732000    2.605600
N      -0.250300    1.835000   -1.085700
C       0.456300    2.891200   -0.592700
C       0.363800    4.143500   -1.220900
C      -0.446400    4.302300   -2.339800
C      -1.165000    3.205000   -2.826300
C      -1.037200    1.990500   -2.164200
C       1.205000    1.246100    1.073700
C       1.270500    2.586300    0.590800
C       2.068800    3.554200    1.227200
C       2.822500    3.217900    2.349500
C       2.778100    1.903100    2.836200
C       1.985800    0.941000    2.205500
H       0.922400    4.986300   -0.832700
H      -0.519000    5.269500   -2.826900
H      -1.809800    3.285200   -3.693900
H      -1.571100    1.105600   -2.491500
H       2.108000    4.572600    0.851800
H       3.437300    3.967300    2.839000
H       3.364800    1.631600    3.710800
H       1.964800   -0.069300    2.602700
61
Irppy_ES
Ir     -0.021200    0.013600    0.031400
N       1.773100    0.115400   -1.196000
C       2.770500   -0.716800   -0.788100
C       3.990800   -0.731400   -1.481800
C       4.176300    0.105500   -2.576700
C       3.139800    0.957500   -2.972500
C       1.954500    0.929500   -2.248900
C       1.155700   -1.346300    0.959700
C       2.446100   -1.537100    0.386600
C       3.350500   -2.465600    0.932100
C       2.997700   -3.220500    2.048500
C       1.730100   -3.048500    2.622600
C       0.828600   -2.128600    2.082600
H       4.788200   -1.391300   -1.163200
H       5.118500    0.096500   -3.115000
H       3.243900    1.627400   -3.818000
H       1.116400    1.566700   -2.506700
H       4.332000   -2.606200    0.489600
H       3.700200   -3.934600    2.467400
H       1.447300   -3.634100    3.493900
H      -0.144900   -2.002300    2.546200
N      -0.926900   -1.558000   -1.085400
C      -2.125200   -2.032500   -0.494700
C      -2.835300   -3.099900   -1.139300
C      -2.348900   -3.670300   -2.289300
C      -1.120200   -3.189700   -2.838800
C      -0.464500   -2.138700   -2.192400
C      -1.620400   -0.293600    1.185900
C      -2.495900   -1.391500    0.702300
C      -3.669800   -1.729000    1.461700
C      -3.982000   -1.025900    2.603200
C      -3.158600    0.046400    3.063000
C      -2.005200    0.387300    2.345500
H      -3.765100   -3.451700   -0.707100
H      -2.887200   -4.476800   -2.776400
H      -0.694300   -3.618000   -3.738400
H       0.468200   -1.742600   -2.581600
H      -4.315800   -2.538800    1.138200
H      -4.872900   -1.291600    3.166600
H      -3.427900    0.583800    3.967200
H      -1.377300    1.196500    2.706000
N      -1.064200    1.602900   -1.018800
C      -0.821300    2.848300   -0.522600
C      -1.447600    3.959800   -1.108600
C      -2.310500    3.783300   -2.184600
C      -2.545200    2.493600   -2.674300
C      -1.898400    1.430700   -2.057600
C       0.636400    1.645600    1.055700
C       0.112400    2.893500    0.612100
C       0.481200    4.099400    1.235800
C       1.377900    4.093900    2.302100
C       1.912900    2.875800    2.744500
C       1.547100    1.677100    2.126400
H      -1.259700    4.954100   -0.722900
H      -2.796100    4.641300   -2.638300
H      -3.211800    2.313900   -3.509700
H      -2.036200    0.406800   -2.386100
H       0.073000    5.046300    0.895500
H       1.658700    5.026300    2.782600
H       2.615200    2.864200    3.574600
H       1.969300    0.744200    2.488100
54
Irpic_opt
C       1.258900    2.208600   -1.905600
C       2.014400    2.241800   -0.584900
C       3.068900    3.125300   -0.365000
H       3.349200    3.809000   -1.156700
C       3.730900    3.102200    0.862700
H       4.554700    3.781000    1.056800
C       3.316300    2.191200    1.835800
H       3.802400    2.136600    2.803200
C       2.253600    1.338200    1.549600
H       1.888100    0.614300    2.268800
N       1.617100    1.368700    0.366700
O       0.327600    1.326300   -2.002800
O       1.587400    3.010600   -2.797500
C       1.965500   -1.412300   -1.918100
H       1.702600   -0.625700   -2.615200
C       2.884800   -2.405600   -2.226300
H       3.370000   -2.408400   -3.195200
C       3.158400   -3.384400   -1.265000
H       3.871300   -4.175800   -1.471800
C       2.504800   -3.337300   -0.038300
H       2.702700   -4.089700    0.715200
C       1.582100   -2.316300    0.224300
C       0.807500   -2.141200    1.454500
C       0.922600   -2.983700    2.572900
C       0.146200   -2.748600    3.706200
H       0.234900   -3.398300    4.571300
C      -0.748900   -1.669100    3.718800
C      -0.865200   -0.828800    2.607800
H      -1.566700   -0.000800    2.641700
C      -0.090800   -1.037500    1.454900
C      -1.337300    2.545200    1.013000
H      -0.308700    2.780400    1.253000
C      -2.378300    3.390200    1.370800
H      -2.165100    4.311300    1.900400
C      -3.683900    3.020700    1.032700
H      -4.523300    3.655600    1.296200
C      -3.896600    1.826300    0.353900
H      -4.901100    1.523900    0.084700
C      -2.811600    1.006400    0.015800
C      -2.890100   -0.276200   -0.686500
C      -4.096300   -0.844700   -1.129900
C      -4.087600   -2.074700   -1.785300
H      -5.018600   -2.515400   -2.128200
C      -2.869600   -2.736900   -1.995200
C      -1.669200   -2.171800   -1.554400
H      -0.740500   -2.708000   -1.725800
C      -1.645900   -0.930600   -0.897500
Ir     -0.039700    0.078800   -0.208800
N      -1.542800    1.387400    0.356400
N       1.335400   -1.369300   -0.729500
H      -2.859100   -3.698300   -2.502500
H      -5.042000   -0.336100   -0.968000
H       1.614400   -3.820700    2.566300
H      -1.358500   -1.484700    4.599700
54
Irpic_opt_triplet
C          1.03961        2.21951       -1.97578
C          1.85910        2.32820       -0.70147
C          2.88556        3.25924       -0.56434
H          3.09786        3.92749       -1.38963
C          3.60826        3.29900        0.62835
H          4.41389        4.01359        0.75974
C          3.27852        2.40502        1.64815
H          3.81510        2.39923        2.58998
C          2.23597        1.50449        1.44347
H          1.93125        0.79415        2.20347
C          1.98356       -1.32053       -1.94955
H          1.63920       -0.59183       -2.67534
C          2.96475       -2.25001       -2.25843
H          3.41083       -2.25149       -3.24571
C          3.35573       -3.19234       -1.25797
H          4.11532       -3.93644       -1.47391
C          2.75599       -3.14753       -0.02112
H          3.03817       -3.85601        0.75018
C          1.75712       -2.17512        0.26868
C          1.06376       -1.99944        1.48697
C          1.24876       -2.78511        2.66437
C          0.52309       -2.50493        3.80628
H          0.68584       -3.10583        4.69718
C         -0.43303       -1.44887        3.84793
C         -0.65010       -0.68136        2.70321
H         -1.39031        0.11216        2.72582
C          0.06260       -0.92219        1.51838
C         -1.54299        2.45651        1.00558
H         -0.53110        2.77066        1.22757
C         -2.64149        3.23087        1.35415
H         -2.49319        4.17854        1.85788
C         -3.91870        2.75495        1.04357
H         -4.80015        3.33121        1.30405
C         -4.05094        1.53198        0.39413
H         -5.03289        1.15058        0.14334
C         -2.91044        0.79088        0.06199
C         -2.89620       -0.50099       -0.63115
C         -4.05406       -1.16653       -1.05995
C         -3.94828       -2.39152       -1.71919
H         -4.84502       -2.90447       -2.05226
C         -2.68579       -2.95613       -1.95177
C         -1.52992       -2.29935       -1.52420
H         -0.55888       -2.74768       -1.70646
C         -1.61067       -1.06677       -0.85738
Ir        -0.08409        0.04822       -0.18901
N          1.54356        1.47390        0.29366
N         -1.67314        1.27097        0.38426
N          1.38763       -1.26839       -0.74783
O          0.14060        1.29571       -1.98334
O          1.27716        2.99709       -2.91285
H         -2.60771       -3.91027       -2.46536
H         -5.03701       -0.74020       -0.88648
H          1.96433       -3.60115        2.67108
H         -0.98760       -1.25466        4.76012
54
Irpic_VH_GS
C       1.055600    2.231500   -1.995800
C       1.861800    2.349400   -0.711500
C       2.876000    3.292900   -0.565700
H       3.087900    3.962300   -1.390200
C       3.586900    3.344500    0.633600
H       4.382100    4.069600    0.770800
C       3.258600    2.449200    1.652800
H       3.785800    2.452900    2.600000
C       2.229300    1.535600    1.439800
H       1.924700    0.823600    2.198700
N       1.548500    1.492900    0.283500
O       0.168200    1.298600   -2.019700
O       1.298900    3.016300   -2.927300
C       2.006900   -1.304000   -1.940400
H       1.683300   -0.563600   -2.663700
C       2.986500   -2.247600   -2.248000
H       3.444800   -2.240400   -3.229500
C       3.354100   -3.208300   -1.258400
H       4.107100   -3.957600   -1.477800
C       2.740600   -3.173400   -0.029700
H       3.002300   -3.895200    0.735500
C       1.745800   -2.188000    0.259800
C       1.045500   -2.019500    1.467700
C       1.227100   -2.822500    2.642400
C       0.490300   -2.560300    3.775400
H       0.642000   -3.170200    4.661900
C      -0.472800   -1.503500    3.814700
C      -0.680800   -0.717500    2.677000
H      -1.425300    0.072200    2.707100
C       0.043900   -0.929800    1.500300
C      -1.517900    2.479900    0.974400
H      -0.504900    2.801200    1.180000
C      -2.614300    3.253600    1.329100
H      -2.463200    4.207400    1.820400
C      -3.893800    2.769000    1.040600
H      -4.774400    3.344400    1.306200
C      -4.028600    1.538400    0.407400
H      -5.012100    1.149500    0.174700
C      -2.889700    0.796800    0.067800
C      -2.881000   -0.503600   -0.607900
C      -4.045000   -1.174600   -1.015400
C      -3.948500   -2.407600   -1.659200
H      -4.848500   -2.925700   -1.975300
C      -2.687300   -2.972600   -1.896900
C      -1.526900   -2.308600   -1.490600
H      -0.559300   -2.762600   -1.679500
C      -1.596600   -1.066700   -0.841000
Ir     -0.062700    0.067000   -0.201400
N      -1.649600    1.286500    0.367000
N       1.397600   -1.259300   -0.752900
H      -2.612500   -3.933600   -2.398500
H      -5.025500   -0.744500   -0.836200
H       1.947900   -3.633700    2.644200
H      -1.039100   -1.323900    4.722800
54
Irpic_VH_ES
C       1.055600    2.231500   -1.995800
C       1.861800    2.349400   -0.711500
C       2.876000    3.292900   -0.565700
H       3.087900    3.962300   -1.390200
C       3.586900    3.344500    0.633600
H       4.382100    4.069600    0.770800
C       3.258600    2.449200    1.652800
H       3.785800    2.452900    2.600000
C       2.229300    1.535600    1.439800
H       1.924700    0.823600    2.198700
N       1.548500    1.492900    0.283500
O       0.168200    1.298600   -2.019700
O       1.298900    3.016300   -2.927300
C       2.006900   -1.304000   -1.940400
H       1.683300   -0.563600   -2.663700
C       2.986500   -2.247600   -2.248000
H       3.444800   -2.240400   -3.229500
C       3.354100   -3.208300   -1.258400
H       4.107100   -3.957600   -1.477800
C       2.740600   -3.173400   -0.029700
H       3.002300   -3.895200    0.735500
C       1.745800   -2.188000    0.259800
C       1.045500   -2.019500    1.467700
C       1.227100   -2.822500    2.642400
C       0.490300   -2.560300    3.775400
H       0.642000   -3.170200    4.661900
C      -0.472800   -1.503500    3.814700
C      -0.680800   -0.717500    2.677000
H      -1.425300    0.072200    2.707100
C       0.043900   -0.929800    1.500300
C      -1.517900    2.479900    0.974400
H      -0.504900    2.801200    1.180000
C      -2.614300    3.253600    1.329100
H      -2.463200    4.207400    1.820400
C      -3.893800    2.769000    1.040600
H      -4.774400    3.344400    1.306200
C      -4.028600    1.538400    0.407400
H      -5.012100    1.149500    0.174700
C      -2.889700    0.796800    0.067800
C      -2.881000   -0.503600   -0.607900
C      -4.045000   -1.174600   -1.015400
C      -3.948500   -2.407600   -1.659200
H      -4.848500   -2.925700   -1.975300
C      -2.687300   -2.972600   -1.896900
C      -1.526900   -2.308600   -1.490600
H      -0.559300   -2.762600   -1.679500
C      -1.596600   -1.066700   -0.841000
Ir     -0.062700    0.067000   -0.201400
N      -1.649600    1.286500    0.367000
N       1.397600   -1.259300   -0.752900
H      -2.612500   -3.933600   -2.398500
H      -5.025500   -0.744500   -0.836200
H       1.947900   -3.633700    2.644200
H      -1.039100   -1.323900    4.722800
54
Irpic_AH_GS
C       1.258900    2.208600   -1.905600
C       2.014400    2.241800   -0.584900
C       3.068900    3.125300   -0.365000
H       3.349200    3.809000   -1.156700
C       3.730900    3.102200    0.862700
H       4.554700    3.781000    1.056800
C       3.316300    2.191200    1.835800
H       3.802400    2.136600    2.803200
C       2.253600    1.338200    1.549600
H       1.888100    0.614300    2.268800
N       1.617100    1.368700    0.366700
O       0.327600    1.326300   -2.002800
O       1.587400    3.010600   -2.797500
C       1.965500   -1.412300   -1.918100
H       1.702600   -0.625700   -2.615200
C       2.884800   -2.405600   -2.226300
H       3.370000   -2.408400   -3.195200
C       3.158400   -3.384400   -1.265000
H       3.871300   -4.175800   -1.471800
C       2.504800   -3.337300   -0.038300
H       2.702700   -4.089700    0.715200
C       1.582100   -2.316300    0.224300
C       0.807500   -2.141200    1.454500
C       0.922600   -2.983700    2.572900
C       0.146200   -2.748600    3.706200
H       0.234900   -3.398300    4.571300
C      -0.748900   -1.669100    3.718800
C      -0.865200   -0.828800    2.607800
H      -1.566700   -0.000800    2.641700
C      -0.090800   -1.037500    1.454900
C      -1.337300    2.545200    1.013000
H      -0.308700    2.780400    1.253000
C      -2.378300    3.390200    1.370800
H      -2.165100    4.311300    1.900400
C      -3.683900    3.020700    1.032700
H      -4.523300    3.655600    1.296200
C      -3.896600    1.826300    0.353900
H      -4.901100    1.523900    0.084700
C      -2.811600    1.006400    0.015800
C      -2.890100   -0.276200   -0.686500
C      -4.096300   -0.844700   -1.129900
C      -4.087600   -2.074700   -1.785300
H      -5.018600   -2.515400   -2.128200
C      -2.869600   -2.736900   -1.995200
C      -1.669200   -2.171800   -1.554400
H      -0.740500   -2.708000   -1.725800
C      -1.645900   -0.930600   -0.897500
Ir     -0.039700    0.078800   -0.208800
N      -1.542800    1.387400    0.356400
N       1.335400   -1.369300   -0.729500
H      -2.859100   -3.698300   -2.502500
H      -5.042000   -0.336100   -0.968000
H       1.614400   -3.820700    2.566300
H      -1.358500   -1.484700    4.599700
54
Irpic_AH_ES
C       1.055600    2.231500   -1.995800
C       1.861800    2.349400   -0.711500
C       2.876000    3.292900   -0.565700
H       3.087900    3.962300   -1.390200
C       3.586900    3.344500    0.633600
H       4.382100    4.069600    0.770800
C       3.258600    2.449200    1.652800
H       3.785800    2.452900    2.600000
C       2.229300    1.535600    1.439800
H       1.924700    0.823600    2.198700
N       1.548500    1.492900    0.283500
O       0.168200    1.298600   -2.019700
O       1.298900    3.016300   -2.927300
C       2.006900   -1.304000   -1.940400
H       1.683300   -0.563600   -2.663700
C       2.986500   -2.247600   -2.248000
H       3.444800   -2.240400   -3.229500
C       3.354100   -3.208300   -1.258400
H       4.107100   -3.957600   -1.477800
C       2.740600   -3.173400   -0.029700
H       3.002300   -3.895200    0.735500
C       1.745800   -2.188000    0.259800
C       1.045500   -2.019500    1.467700
C       1.227100   -2.822500    2.642400
C       0.490300   -2.560300    3.775400
H       0.642000   -3.170200    4.661900
C      -0.472800   -1.503500    3.814700
C      -0.680800   -0.717500    2.677000
H      -1.425300    0.072200    2.707100
C       0.043900   -0.929800    1.500300
C      -1.517900    2.479900    0.974400
H      -0.504900    2.801200    1.180000
C      -2.614300    3.253600    1.329100
H      -2.463200    4.207400    1.820400
C      -3.893800    2.769000    1.040600
H      -4.774400    3.344400    1.306200
C      -4.028600    1.538400    0.407400
H      -5.012100    1.149500    0.174700
C      -2.889700    0.796800    0.067800
C      -2.881000   -0.503600   -0.607900
C      -4.045000   -1.174600   -1.015400
C      -3.948500   -2.407600   -1.659200
H      -4.848500   -2.925700   -1.975300
C      -2.687300   -2.972600   -1.896900
C      -1.526900   -2.308600   -1.490600
H      -0.559300   -2.762600   -1.679500
C      -1.596600   -1.066700   -0.841000
Ir     -0.062700    0.067000   -0.201400
N      -1.649600    1.286500    0.367000
N       1.397600   -1.259300   -0.752900
H      -2.612500   -3.933600   -2.398500
H      -5.025500   -0.744500   -0.836200
H       1.947900   -3.633700    2.644200
H      -1.039100   -1.323900    4.722800
78
C3_opt
C          0.75459       -4.05362        0.52551
C          2.08645       -3.51613        0.02209
C          3.19396       -4.34375       -0.14857
H          3.09569       -5.39806        0.07857
C          4.39186       -3.79199       -0.60325
H          5.26747       -4.41691       -0.74403
C          4.44473       -2.42334       -0.87308
H          5.35450       -1.95126       -1.22611
C          3.29906       -1.65537       -0.68253
H          3.28240       -0.58952       -0.87934
C          0.92719       -1.37425        3.05532
H          0.43451       -2.32649        2.89990
C          1.42592       -0.98528        4.29088
H          1.33034       -1.64790        5.14295
C          2.04213        0.26607        4.39880
H          2.44288        0.60272        5.34927
C          2.13518        1.07989        3.27488
H          2.60585        2.05304        3.34242
C          1.61332        0.64405        2.04991
C          1.62044        1.38799        0.78841
C          2.19902        2.65660        0.63641
C          2.17733        3.33019       -0.59471
C          1.54522        2.67590       -1.67224
C          0.96554        1.41132       -1.53378
H          0.48833        0.95127       -2.39424
C          0.99178        0.73188       -0.30678
C          0.12204       -2.04231       -2.78339
H          1.14306       -2.34294       -2.58814
C         -0.47415       -2.25417       -4.01842
H          0.08732       -2.73389       -4.81137
C         -1.79598       -1.83589       -4.20172
H         -2.29520       -1.98434       -5.15355
C         -2.46638       -1.22471       -3.14845
H         -3.49011       -0.89394       -3.27276
C         -1.81975       -1.03154       -1.92023
C         -2.39832       -0.39464       -0.73508
C         -3.70904        0.10304       -0.68353
C         -4.21569        0.71515        0.47342
C         -3.34862        0.80847        1.58134
C         -2.04096        0.31570        1.54013
H         -1.41197        0.41804        2.42001
C         -1.53207       -0.30214        0.38815
Ir         0.29767       -1.10047        0.10608
N          2.14701       -2.19381       -0.24872
N         -0.52658       -1.44909       -1.76291
N          1.01966       -0.58413        1.96951
O         -0.18481       -3.18759        0.67560
O          0.65919       -5.26976        0.76811
H         -3.69826        1.27881        2.49749
H         -4.34848        0.01502       -1.55897
H          2.67565        3.12975        1.49199
H          1.50088        3.16327       -2.64339
Si         2.97370        5.03122       -0.76423
Si        -5.98048        1.37816        0.50277
C         -7.17946       -0.03905        0.14832
H         -8.21444        0.32165        0.12228
H         -6.95993       -0.50511       -0.81917
H         -7.10726       -0.81437        0.91947
C         -6.16615        2.69421       -0.84110
H         -7.19331        3.07592       -0.87585
H         -5.49364        3.53940       -0.65548
H         -5.92517        2.28275       -1.82809
C         -6.35248        2.12872        2.19329
H         -6.25840        1.38475        2.99234
H         -5.67575        2.96000        2.42097
H         -7.37784        2.51551        2.21373
C          2.66019        5.71036       -2.49622
H          3.11030        6.70480       -2.59546
H          3.09890        5.06606       -3.26642
H          1.58794        5.80458       -2.70161
C          2.23007        6.19030        0.52957
H          1.15190        6.30978        0.37404
H          2.38304        5.79947        1.54209
H          2.69488        7.18183        0.47770
C          4.83304        4.87835       -0.46053
H          5.32119        5.85812       -0.52235
H          5.03407        4.46280        0.53365
H          5.29737        4.21825       -1.20199
78
C3_opt_triplet
C          0.51080       -4.05632        0.42566
C          1.89406       -3.58660        0.00828
C          2.96715       -4.46719       -0.10436
H          2.80536       -5.51695        0.10660
C          4.21471       -3.96924       -0.48127
H          5.06722       -4.63377       -0.57380
C          4.34801       -2.60353       -0.73665
H          5.29886       -2.17344       -1.02990
C          3.23020       -1.78258       -0.60960
H          3.27307       -0.71673       -0.80299
C          0.73765       -1.49800        3.03380
H          0.17450       -2.40800        2.85718
C          1.23559       -1.18036        4.28807
H          1.06916       -1.85610        5.11841
C          1.95235        0.04488        4.45124
H          2.34638        0.32348        5.42306
C          2.13385        0.86723        3.36359
H          2.67360        1.80221        3.46834
C          1.61803        0.50902        2.08626
C          1.73131        1.24098        0.88236
C          2.39916        2.49328        0.73923
C          2.48104        3.13748       -0.48752
C          1.86159        2.53742       -1.63797
C          1.18160        1.32656       -1.52818
H          0.70674        0.89994       -2.40666
C          1.09000        0.65157       -0.30147
C          0.02198       -1.91073       -2.86140
H          1.02202       -2.27378       -2.66142
C         -0.57016       -2.04902       -4.10951
H         -0.02757       -2.53488       -4.91163
C         -1.86182       -1.54679       -4.29440
H         -2.35410       -1.63299       -5.25730
C         -2.51402       -0.93488       -3.22919
H         -3.51625       -0.54456       -3.35485
C         -1.87364       -0.82356       -1.98889
C         -2.43986       -0.21899       -0.77909
C         -3.72490        0.33446       -0.71386
C         -4.22013        0.89791        0.47400
C         -3.37360        0.88459        1.60191
C         -2.08894        0.33885        1.55124
H         -1.46569        0.35181        2.43974
C         -1.59379       -0.22012        0.36445
Ir         0.19985       -1.06398        0.07151
N          2.03267       -2.26948       -0.24729
N         -0.60698       -1.31111       -1.83488
N          0.90471       -0.70265        1.96519
O         -0.38580       -3.13571        0.52251
O          0.32767       -5.26325        0.64935
H         -3.72162        1.31089        2.53921
H         -4.35443        0.32883       -1.60002
H          2.85965        2.94532        1.61238
H          1.91753        3.03494       -2.60227
Si         3.39133        4.78362       -0.67757
Si        -5.95698        1.64330        0.51712
C         -7.19801        0.31967       -0.00642
H         -8.21525        0.72790       -0.02303
H         -6.97038       -0.05923       -1.00925
H         -7.18160       -0.52863        0.68694
C         -6.02570        3.08445       -0.70200
H         -7.02900        3.52558       -0.72549
H         -5.31400        3.86874       -0.42083
H         -5.77871        2.75213       -1.71677
C         -6.34357        2.24686        2.26072
H         -6.30243        1.42775        2.98735
H         -5.64118        3.02395        2.58219
H         -7.35266        2.67345        2.29219
C          2.16731        6.07478       -1.31279
H          2.66883        7.03762       -1.46507
H          1.72933        5.76616       -2.26849
H          1.35027        6.22437       -0.59823
C          4.10435        5.32271        0.98236
H          3.31737        5.46099        1.73201
H          4.81956        4.58848        1.36944
H          4.63125        6.27709        0.86911
C          4.77793        4.55535       -1.94027
H          5.31308        5.49883       -2.09903
H          5.50054        3.80659       -1.59706
H          4.38032        4.22495       -2.90633
78
C3_VH_GS
C       0.525900   -4.101900    0.446000
C       1.903000   -3.630100    0.004300
C       2.973500   -4.511500   -0.129000
H       2.814600   -5.561100    0.084700
C       4.214300   -4.015700   -0.529900
H       5.063700   -4.681800   -0.639100
C       4.345200   -2.650200   -0.788400
H       5.290700   -2.221900   -1.100900
C       3.231200   -1.828000   -0.639400
H       3.271000   -0.762100   -0.834300
N       2.040100   -2.312400   -0.253300
O      -0.372300   -3.186900    0.563800
O       0.353700   -5.311800    0.669400
C       0.779600   -1.529200    3.030300
H       0.235500   -2.451300    2.858200
C       1.278800   -1.198400    4.289400
H       1.129100   -1.879200    5.118600
C       1.969300    0.039700    4.454300
H       2.358900    0.322700    5.426300
C       2.130500    0.866900    3.369100
H       2.649400    1.813200    3.472300
C       1.615300    0.496700    2.088500
C       1.712100    1.228800    0.890500
C       2.371500    2.494300    0.754400
C       2.432500    3.148900   -0.462500
C       1.804700    2.546200   -1.613500
C       1.139300    1.322100   -1.510600
H       0.662200    0.902400   -2.391600
C       1.070200    0.629100   -0.299000
C       0.025100   -1.981400   -2.839800
H       1.018300   -2.360400   -2.636100
C      -0.566600   -2.118900   -4.087800
H      -0.030800   -2.620100   -4.885100
C      -1.849400   -1.595700   -4.278900
H      -2.341700   -1.680700   -5.242000
C      -2.491700   -0.964500   -3.219600
H      -3.486600   -0.557100   -3.350100
C      -1.852400   -0.854100   -1.978000
C      -2.410500   -0.228500   -0.775700
C      -3.688700    0.344800   -0.720200
C      -4.179400    0.928100    0.458900
C      -3.333900    0.912900    1.587300
C      -2.057000    0.346800    1.544400
H      -1.438200    0.361900    2.436500
C      -1.565400   -0.234700    0.367500
Ir      0.220000   -1.112600    0.080100
N      -0.594500   -1.363800   -1.817300
N       0.924100   -0.734300    1.966600
H      -3.676200    1.354000    2.520200
H      -4.315500    0.338500   -1.608600
H       2.836100    2.940000    1.628500
H       1.843900    3.053800   -2.573400
Si      3.317200    4.808400   -0.650300
Si     -5.903200    1.698100    0.491000
C      -7.166900    0.389300   -0.017700
H      -8.177600    0.813300   -0.040700
H      -6.944100   -0.005500   -1.015600
H      -7.164900   -0.450900    0.685600
C      -5.956100    3.127200   -0.743800
H      -6.954000    3.580100   -0.773300
H      -5.235200    3.906200   -0.471200
H      -5.712200    2.780600   -1.754600
C      -6.285300    2.328100    2.227000
H      -6.257000    1.517100    2.963300
H      -5.572500    3.098800    2.541000
H      -7.288300    2.769400    2.251600
C       2.070200    6.085900   -1.268000
H       2.556900    7.056500   -1.418900
H       1.628500    5.777000   -2.221900
H       1.257100    6.220000   -0.545900
C       4.035100    5.346400    1.007900
H       3.251900    5.468000    1.764300
H       4.763800    4.620000    1.384400
H       4.547300    6.309100    0.897600
C       4.696900    4.607200   -1.925000
H       5.217100    5.559100   -2.082900
H       5.433000    3.867200   -1.591600
H       4.296700    4.276300   -2.889900
78
C3_VH_ES
C       0.525900   -4.101900    0.446000
C       1.903000   -3.630100    0.004300
C       2.973500   -4.511500   -0.129000
H       2.814600   -5.561100    0.084700
C       4.214300   -4.015700   -0.529900
H       5.063700   -4.681800   -0.639100
C       4.345200   -2.650200   -0.788400
H       5.290700   -2.221900   -1.100900
C       3.231200   -1.828000   -0.639400
H       3.271000   -0.762100   -0.834300
N       2.040100   -2.312400   -0.253300
O      -0.372300   -3.186900    0.563800
O       0.353700   -5.311800    0.669400
C       0.779600   -1.529200    3.030300
H       0.235500   -2.451300    2.858200
C       1.278800   -1.198400    4.289400
H       1.129100   -1.879200    5.118600
C       1.969300    0.039700    4.454300
H       2.358900    0.322700    5.426300
C       2.130500    0.866900    3.369100
H       2.649400    1.813200    3.472300
C       1.615300    0.496700    2.088500
C       1.712100    1.228800    0.890500
C       2.371500    2.494300    0.754400
C       2.432500    3.148900   -0.462500
C       1.804700    2.546200   -1.613500
C       1.139300    1.322100   -1.510600
H       0.662200    0.902400   -2.391600
C       1.070200    0.629100   -0.299000
C       0.025100   -1.981400   -2.839800
H       1.018300   -2.360400   -2.636100
C      -0.566600   -2.118900   -4.087800
H      -0.030800   -2.620100   -4.885100
C      -1.849400   -1.595700   -4.278900
H      -2.341700   -1.680700   -5.242000
C      -2.491700   -0.964500   -3.219600
H      -3.486600   -0.557100   -3.350100
C      -1.852400   -0.854100   -1.978000
C      -2.410500   -0.228500   -0.775700
C      -3.688700    0.344800   -0.720200
C      -4.179400    0.928100    0.458900
C      -3.333900    0.912900    1.587300
C      -2.057000    0.346800    1.544400
H      -1.438200    0.361900    2.436500
C      -1.565400   -0.234700    0.367500
Ir      0.220000   -1.112600    0.080100
N      -0.594500   -1.363800   -1.817300
N       0.924100   -0.734300    1.966600
H      -3.676200    1.354000    2.520200
H      -4.315500    0.338500   -1.608600
H       2.836100    2.940000    1.628500
H       1.843900    3.053800   -2.573400
Si      3.317200    4.808400   -0.650300
Si     -5.903200    1.698100    0.491000
C      -7.166900    0.389300   -0.017700
H      -8.177600    0.813300   -0.040700
H      -6.944100   -0.005500   -1.015600
H      -7.164900   -0.450900    0.685600
C      -5.956100    3.127200   -0.743800
H      -6.954000    3.580100   -0.773300
H      -5.235200    3.906200   -0.471200
H      -5.712200    2.780600   -1.754600
C      -6.285300    2.328100    2.227000
H      -6.257000    1.517100    2.963300
H      -5.572500    3.098800    2.541000
H      -7.288300    2.769400    2.251600
C       2.070200    6.085900   -1.268000
H       2.556900    7.056500   -1.418900
H       1.628500    5.777000   -2.221900
H       1.257100    6.220000   -0.545900
C       4.035100    5.346400    1.007900
H       3.251900    5.468000    1.764300
H       4.763800    4.620000    1.384400
H       4.547300    6.309100    0.897600
C       4.696900    4.607200   -1.925000
H       5.217100    5.559100   -2.082900
H       5.433000    3.867200   -1.591600
H       4.296700    4.276300   -2.889900
60
C3_noMe_AH_GS
C       0.498600   -4.094800    0.477000
C       1.872600   -3.633100    0.014100
C       2.931500   -4.524300   -0.142800
H       2.763900   -5.573500    0.066500
C       4.171300   -4.040600   -0.561300
H       5.010600   -4.715700   -0.690400
C       4.313400   -2.674400   -0.810200
H       5.258300   -2.254200   -1.135200
C       3.212300   -1.840400   -0.635200
H       3.265700   -0.773100   -0.816800
N       2.019800   -2.313400   -0.235600
O      -0.388600   -3.173500    0.620900
O       0.321000   -5.305800    0.695400
C       0.784000   -1.478100    3.055200
H       0.234900   -2.394100    2.873500
C       1.283000   -1.142900    4.306300
H       1.129200   -1.812600    5.144200
C       1.975900    0.063900    4.448200
H       2.379600    0.357400    5.411600
C       2.141900    0.889800    3.341400
H       2.673100    1.828900    3.435600
C       1.616000    0.509300    2.100200
C       1.693100    1.272700    0.852300
C       2.351500    2.506700    0.735900
C       2.391000    3.194200   -0.485000
C       1.742800    2.601900   -1.590600
C       1.085900    1.375700   -1.483100
H       0.598800    0.958700   -2.359300
C       1.047500    0.676300   -0.265300
C       0.059600   -2.001000   -2.807800
H       1.056700   -2.365500   -2.598000
C      -0.524200   -2.158700   -4.056800
H       0.023000   -2.659600   -4.846500
C      -1.814900   -1.659900   -4.257900
H      -2.303500   -1.764500   -5.221000
C      -2.468600   -1.025400   -3.207700
H      -3.468500   -0.633100   -3.345900
C      -1.835200   -0.889100   -1.965500
C      -2.397300   -0.236800   -0.780300
C      -3.678100    0.336900   -0.746000
C      -4.162000    0.957900    0.413900
C      -3.314200    0.986800    1.542400
C      -2.040300    0.418500    1.513800
H      -1.421700    0.469600    2.405000
C      -1.549600   -0.212800    0.358900
Ir      0.233400   -1.115600    0.099600
N      -0.572400   -1.384700   -1.790600
N       0.947400   -0.676700    1.986200
H      -3.653200    1.464800    2.459500
H      -4.308900    0.303600   -1.630100
H       2.840600    2.939900    1.604100
H       1.749300    3.107800   -2.554200
Si      3.273600    4.839800   -0.635200
Si     -5.872200    1.720300    0.457200
H      -5.810800    3.164100    0.814500
H      -6.498100    1.580500   -0.883500
H      -6.741100    1.052200    1.464800
H       4.378600    4.773000   -1.630600
H       2.343400    5.914400   -1.077500
H       3.840100    5.205800    0.688900
60
C3_noMe_AH_ES
C       0.517200   -4.084200    0.470700
C       1.894600   -3.618200    0.024300
C       2.962700   -4.502800   -0.105100
H       2.801500   -5.550600    0.115500
C       4.204000   -4.012500   -0.511200
H       5.051600   -4.681400   -0.617600
C       4.337700   -2.649000   -0.778700
H       5.283700   -2.225100   -1.095700
C       3.226100   -1.823100   -0.633100
H       3.268500   -0.758800   -0.835400
N       2.034400   -2.302200   -0.241800
O      -0.378800   -3.165900    0.585100
O       0.341900   -5.291900    0.701300
C       0.774200   -1.493500    3.033400
H       0.234100   -2.419000    2.867300
C       1.270500   -1.151300    4.292600
H       1.121900   -1.827200    5.125900
C       1.955100    0.089600    4.451000
H       2.341500    0.379900    5.422100
C       2.115600    0.910800    3.361500
H       2.630500    1.859500    3.460100
C       1.603600    0.529200    2.080900
C       1.700900    1.251700    0.880000
C       2.358300    2.521100    0.739100
C       2.417500    3.160600   -0.484900
C       1.799300    2.552300   -1.636400
C       1.137200    1.325300   -1.524100
H       0.665500    0.898300   -2.404200
C       1.065300    0.641900   -0.309400
C       0.026600   -1.993800   -2.830300
H       1.019200   -2.371900   -2.622100
C      -0.563400   -2.141200   -4.077900
H      -0.026800   -2.649800   -4.870000
C      -1.845200   -1.618700   -4.275600
H      -2.336100   -1.711700   -5.238600
C      -2.488500   -0.977300   -3.222800
H      -3.482700   -0.570100   -3.358700
C      -1.850800   -0.856800   -1.981700
C      -2.409100   -0.219300   -0.785700
C      -3.688300    0.355700   -0.738500
C      -4.171900    0.948100    0.436600
C      -3.329500    0.947100    1.569500
C      -2.056100    0.379500    1.530300
H      -1.437000    0.402800    2.421600
C      -1.566200   -0.215800    0.357300
Ir      0.217900   -1.100900    0.082100
N      -0.594000   -1.366900   -1.814100
N       0.917000   -0.705900    1.966000
H      -3.672300    1.399900    2.497500
H      -4.318300    0.345000   -1.623400
H       2.819200    2.978500    1.609300
H       1.842000    3.054200   -2.598900
Si      3.296700    4.811300   -0.649500
Si     -5.883800    1.712100    0.495800
H      -5.815000    3.144800    0.891200
H      -6.505000    1.606900   -0.849600
H      -6.749900    1.015600    1.485400
H       4.415100    4.709200   -1.625700
H       2.358500    5.853400   -1.146900
H       3.831500    5.216400    0.674900
78
C4_opt
C         -1.26030       -3.65595        1.10826
C         -2.36222       -3.15973        0.18305
C         -3.48154       -3.93678       -0.10708
H         -3.56639       -4.91675        0.34615
C         -4.45467       -3.43207       -0.96988
H         -5.33521       -4.01858       -1.21014
C         -4.27595       -2.16098       -1.51884
H         -5.00503       -1.72976       -2.19537
C         -3.13395       -1.43797       -1.18433
H         -2.94567       -0.44550       -1.57770
C          1.09409       -2.78335       -1.62298
H          1.03100       -3.42565       -0.75282
C          1.72466       -3.17632       -2.79564
H          2.17170       -4.16116       -2.86240
C          1.76718       -2.27637       -3.86588
H          2.25427       -2.54945       -4.79619
C          1.18126       -1.02279       -3.72631
H          1.20865       -0.31191       -4.54312
C          0.55961       -0.67101       -2.52121
C         -0.07789        0.61027       -2.21595
C         -0.18925        1.67066       -3.12908
C         -0.80688        2.86035       -2.74486
H         -0.88140        3.67043       -3.46462
C         -1.32668        3.01799       -1.44405
C         -1.20684        1.94164       -0.54602
H         -1.60019        2.04985        0.46159
C         -0.59489        0.73091       -0.89684
C         -2.43959       -0.09861        2.33086
H         -3.09798       -0.65025        1.67260
C         -2.91340        0.52236        3.47799
H         -3.96501        0.45461        3.73043
C         -2.00794        1.22553        4.27896
H         -2.34210        1.72594        5.18181
C         -0.67031        1.27845        3.90416
H          0.04570        1.81961        4.51040
C         -0.24110        0.63593        2.73518
C          1.12633        0.62648        2.21418
C          2.20955        1.25889        2.84546
C          3.47586        1.21888        2.26308
H          4.30086        1.71787        2.76348
C          3.68844        0.54918        1.04109
C          2.58899       -0.08279        0.43138
H          2.73903       -0.59786       -0.51433
C          1.30297       -0.06845        0.98793
Ir        -0.37517       -0.90207        0.24158
N         -2.20263       -1.92791       -0.34884
N         -1.14473       -0.04461        1.96466
N          0.52922       -1.56893       -1.49051
O         -0.26248       -2.86207        1.27608
O         -1.38262       -4.78016        1.62658
H          2.07368        1.78629        3.78556
H          0.20354        1.57652       -4.13774
Si        -2.16814        4.60462       -0.85817
Si         5.36982        0.48213        0.18357
C          5.88941       -1.32632        0.01048
H          6.00333       -1.79742        0.99330
H          5.13856       -1.89416       -0.55072
H          6.84447       -1.40943       -0.52132
C          5.18989        1.24159       -1.53761
H          4.42554        0.71240       -2.11809
H          4.89346        2.29453       -1.47178
H          6.13460        1.18618       -2.09100
C          6.65004        1.43541        1.18855
H          6.77082        1.00791        2.19030
H          7.62469        1.39973        0.68842
H          6.36770        2.48836        1.29988
C         -1.25645        5.23423        0.67231
H         -1.24995        4.47503        1.46269
H         -0.21567        5.48101        0.43415
H         -1.73860        6.13430        1.07129
C         -2.12761        5.90300       -2.22536
H         -2.65702        5.55825       -3.12072
H         -2.61141        6.82519       -1.88356
H         -1.09899        6.14912       -2.51193
C         -3.95425        4.19879       -0.39354
H         -4.51107        3.82957       -1.26220
H         -3.98693        3.42520        0.38218
H         -4.47002        5.08644       -0.00903
78
C4_opt_triplet
C      -0.550600   -3.753100    1.207600
C      -1.736000   -3.483500    0.296100
C      -2.704700   -4.452000    0.044700
H      -2.608300   -5.421100    0.518200
C      -3.765600   -4.144300   -0.807200
H      -4.533400   -4.881100   -1.018200
C      -3.822500   -2.874100   -1.382800
H      -4.627700   -2.591700   -2.051200
C      -2.820000   -1.954600   -1.085100
H      -2.820500   -0.953600   -1.500500
N      -1.803400   -2.256300   -0.260800
O       0.278500   -2.777700    1.349100
O      -0.446400   -4.869000    1.741600
C       1.587200   -2.526700   -1.615400
H       1.684200   -3.147300   -0.732600
C       2.233700   -2.820700   -2.808900
H       2.857700   -3.703600   -2.879800
C       2.064200   -1.952600   -3.892400
H       2.561000   -2.148000   -4.836800
C       1.252100   -0.831800   -3.750600
H       1.109400   -0.150300   -4.580200
C       0.620200   -0.580800   -2.526900
C      -0.268200    0.544800   -2.226700
C      -0.644900    1.522700   -3.157900
C      -1.512100    2.548700   -2.778600
H      -1.791800    3.294000   -3.517500
C      -2.025300    2.628700   -1.468100
C      -1.633900    1.641800   -0.546500
H      -2.010500    1.680500    0.471400
C      -0.762300    0.603600   -0.894600
C      -2.296900   -0.434200    2.403700
H      -2.852500   -1.153100    1.813200
C      -2.867200    0.171600    3.511500
H      -3.879100   -0.086100    3.800700
C      -2.102200    1.132700    4.238900
H      -2.528400    1.634600    5.101200
C      -0.819700    1.414200    3.829200
H      -0.220500    2.141900    4.365500
C      -0.256500    0.763300    2.696500
C       1.044700    0.941100    2.177500
C       2.041900    1.809600    2.709200
C       3.279000    1.899500    2.101100
H       4.016100    2.569000    2.537800
C       3.629300    1.156300    0.923000
C       2.639400    0.313800    0.392100
H       2.857100   -0.249400   -0.511100
C       1.368900    0.174400    0.966200
Ir     -0.147100   -0.888200    0.282400
N      -1.048900   -0.164000    1.983500
N       0.811400   -1.437300   -1.480100
H       1.836600    2.404500    3.594100
H      -0.270400    1.491800   -4.176700
Si     -3.206800    3.991100   -0.897500
Si      5.304700    1.275500    0.085900
C       6.250100   -0.347400    0.316100
H       6.436300   -0.545700    1.377800
H       5.675500   -1.188900   -0.088000
H       7.216700   -0.316700   -0.201000
C       5.042600    1.559700   -1.766000
H       4.438200    0.757700   -2.205400
H       4.523900    2.508000   -1.946600
H       6.001500    1.587400   -2.296900
C       6.296900    2.700500    0.827100
H       6.491400    2.542500    1.894000
H       7.265300    2.788700    0.321200
H       5.770200    3.655100    0.715500
C      -2.434700    4.850700    0.596000
H      -2.234300    4.132600    1.399200
H      -1.486200    5.328400    0.326200
H      -3.105900    5.621900    0.991300
C      -3.493300    5.220100   -2.297600
H      -3.945700    4.735100   -3.169800
H      -4.171400    6.015100   -1.966800
H      -2.555700    5.689100   -2.616200
C      -4.834300    3.182700   -0.383200
H      -5.300300    2.665900   -1.229600
H      -4.668000    2.447400    0.412400
H      -5.541000    3.932500   -0.009100
78
C4_VH_GS
C      -0.550200   -3.788900    1.235000
C      -1.736800   -3.529000    0.319000
C      -2.698100   -4.505600    0.068700
H      -2.595200   -5.472300    0.545800
C      -3.759700   -4.210000   -0.786700
H      -4.520900   -4.954000   -0.996400
C      -3.825900   -2.942500   -1.367700
H      -4.631900   -2.669600   -2.039200
C      -2.831400   -2.014000   -1.071200
H      -2.836800   -1.014400   -1.490400
N      -1.814200   -2.304200   -0.243400
O       0.278200   -2.814100    1.373600
O      -0.449000   -4.903800    1.774900
C       1.550200   -2.575600   -1.606600
H       1.629200   -3.202400   -0.726300
C       2.207900   -2.870300   -2.793300
H       2.821500   -3.760700   -2.862100
C       2.063100   -1.992900   -3.873300
H       2.569000   -2.188800   -4.812900
C       1.265100   -0.862400   -3.733300
H       1.143100   -0.172600   -4.559400
C       0.620400   -0.610100   -2.515900
C      -0.251500    0.528000   -2.217600
C      -0.600200    1.518500   -3.148100
C      -1.448700    2.560200   -2.772700
H      -1.705700    3.316600   -3.508600
C      -1.970800    2.640300   -1.465700
C      -1.608700    1.638800   -0.547100
H      -1.995800    1.682400    0.467100
C      -0.757000    0.582600   -0.890200
C      -2.305600   -0.482600    2.411200
H      -2.860100   -1.211000    1.831700
C      -2.874500    0.124200    3.528000
H      -3.879800   -0.147100    3.827000
C      -2.120200    1.100500    4.244000
H      -2.548800    1.599200    5.106600
C      -0.846700    1.398100    3.823300
H      -0.252500    2.136400    4.349600
C      -0.282600    0.745200    2.685000
C       1.009600    0.932300    2.163600
C       2.000700    1.815800    2.703000
C       3.229000    1.926000    2.092600
H       3.960800    2.603300    2.525700
C       3.581000    1.187800    0.905600
C       2.600200    0.328100    0.373500
H       2.827400   -0.226300   -0.533200
C       1.340000    0.162000    0.947200
Ir     -0.176600   -0.931100    0.282700
N      -1.072400   -0.197800    1.977000
N       0.785200   -1.477600   -1.473000
H       1.787800    2.400300    3.592800
H      -0.216100    1.484200   -4.163400
Si     -3.126000    4.023600   -0.895400
Si      5.249000    1.333700    0.056700
C       6.203900   -0.287700    0.255700
H       6.399800   -0.500400    1.312700
H       5.630600   -1.126200   -0.156400
H       7.166000   -0.243500   -0.268700
C       4.967600    1.644400   -1.787900
H       4.367000    0.843400   -2.234000
H       4.438300    2.590300   -1.949000
H       5.921600    1.689800   -2.326300
C       6.237800    2.753600    0.811700
H       6.441500    2.580400    1.874500
H       7.201500    2.855900    0.299600
H       5.704200    3.706300    0.718800
C      -2.360100    4.843300    0.624100
H      -2.192800    4.109600    1.420800
H      -1.394700    5.299600    0.378200
H      -3.018200    5.626400    1.018000
C      -3.357400    5.282000   -2.280000
H      -3.807700    4.823100   -3.167300
H      -4.019500    6.089700   -1.947600
H      -2.402300    5.730400   -2.575900
C      -4.784700    3.254500   -0.420000
H      -5.250600    2.763000   -1.281500
H      -4.652200    2.503400    0.367100
H      -5.476700    4.018300   -0.046500
78
C4_VH_ES
C      -0.550200   -3.788900    1.235000
C      -1.736800   -3.529000    0.319000
C      -2.698100   -4.505600    0.068700
H      -2.595200   -5.472300    0.545800
C      -3.759700   -4.210000   -0.786700
H      -4.520900   -4.954000   -0.996400
C      -3.825900   -2.942500   -1.367700
H      -4.631900   -2.669600   -2.039200
C      -2.831400   -2.014000   -1.071200
H      -2.836800   -1.014400   -1.490400
N      -1.814200   -2.304200   -0.243400
O       0.278200   -2.814100    1.373600
O      -0.449000   -4.903800    1.774900
C       1.550200   -2.575600   -1.606600
H       1.629200   -3.202400   -0.726300
C       2.207900   -2.870300   -2.793300
H       2.821500   -3.760700   -2.862100
C       2.063100   -1.992900   -3.873300
H       2.569000   -2.188800   -4.812900
C       1.265100   -0.862400   -3.733300
H       1.143100   -0.172600   -4.559400
C       0.620400   -0.610100   -2.515900
C      -0.251500    0.528000   -2.217600
C      -0.600200    1.518500   -3.148100
C      -1.448700    2.560200   -2.772700
H      -1.705700    3.316600   -3.508600
C      -1.970800    2.640300   -1.465700
C      -1.608700    1.638800   -0.547100
H      -1.995800    1.682400    0.467100
C      -0.757000    0.582600   -0.890200
C      -2.305600   -0.482600    2.411200
H      -2.860100   -1.211000    1.831700
C      -2.874500    0.124200    3.528000
H      -3.879800   -0.147100    3.827000
C      -2.120200    1.100500    4.244000
H      -2.548800    1.599200    5.106600
C      -0.846700    1.398100    3.823300
H      -0.252500    2.136400    4.349600
C      -0.282600    0.745200    2.685000
C       1.009600    0.932300    2.163600
C       2.000700    1.815800    2.703000
C       3.229000    1.926000    2.092600
H       3.960800    2.603300    2.525700
C       3.581000    1.187800    0.905600
C       2.600200    0.328100    0.373500
H       2.827400   -0.226300   -0.533200
C       1.340000    0.162000    0.947200
Ir     -0.176600   -0.931100    0.282700
N      -1.072400   -0.197800    1.977000
N       0.785200   -1.477600   -1.473000
H       1.787800    2.400300    3.592800
H      -0.216100    1.484200   -4.163400
Si     -3.126000    4.023600   -0.895400
Si      5.249000    1.333700    0.056700
C       6.203900   -0.287700    0.255700
H       6.399800   -0.500400    1.312700
H       5.630600   -1.126200   -0.156400
H       7.166000   -0.243500   -0.268700
C       4.967600    1.644400   -1.787900
H       4.367000    0.843400   -2.234000
H       4.438300    2.590300   -1.949000
H       5.921600    1.689800   -2.326300
C       6.237800    2.753600    0.811700
H       6.441500    2.580400    1.874500
H       7.201500    2.855900    0.299600
H       5.704200    3.706300    0.718800
C      -2.360100    4.843300    0.624100
H      -2.192800    4.109600    1.420800
H      -1.394700    5.299600    0.378200
H      -3.018200    5.626400    1.018000
C      -3.357400    5.282000   -2.280000
H      -3.807700    4.823100   -3.167300
H      -4.019500    6.089700   -1.947600
H      -2.402300    5.730400   -2.575900
C      -4.784700    3.254500   -0.420000
H      -5.250600    2.763000   -1.281500
H      -4.652200    2.503400    0.367100
H      -5.476700    4.018300   -0.046500
60
C4_noMe_AH_GS
C      -0.532600   -3.736600    1.227700
C      -1.730900   -3.487300    0.323300
C      -2.691300   -4.469200    0.091500
H      -2.579600   -5.431100    0.576200
C      -3.763000   -4.185900   -0.755500
H      -4.523300   -4.934800   -0.950600
C      -3.839700   -2.924100   -1.347500
H      -4.653500   -2.660600   -2.013500
C      -2.846000   -1.989000   -1.070200
H      -2.858200   -0.993600   -1.499000
N      -1.818900   -2.266600   -0.249500
O       0.304600   -2.765600    1.337400
O      -0.429500   -4.843200    1.785300
C       1.531300   -2.550500   -1.603100
H       1.632200   -3.148300   -0.705300
C       2.164200   -2.879800   -2.794100
H       2.783800   -3.767200   -2.846500
C       1.982300   -2.045000   -3.901500
H       2.463000   -2.272000   -4.847400
C       1.180300   -0.915000   -3.779300
H       1.032300   -0.255400   -4.625600
C       0.565900   -0.623500   -2.555200
C      -0.286600    0.531000   -2.265000
C      -0.638800    1.501600   -3.217100
C      -1.453000    2.570800   -2.854200
H      -1.718200    3.311000   -3.604400
C      -1.929700    2.693200   -1.531800
C      -1.570800    1.711600   -0.591800
H      -1.936600    1.798100    0.427400
C      -0.756300    0.618200   -0.926900
C      -2.319700   -0.448000    2.392000
H      -2.890300   -1.108200    1.752100
C      -2.857800    0.076700    3.558800
H      -3.871400   -0.178200    3.844900
C      -2.066000    0.927600    4.335900
H      -2.453300    1.357000    5.253900
C      -0.772600    1.220000    3.917700
H      -0.144400    1.877700    4.505700
C      -0.276300    0.666700    2.730400
C       1.054800    0.898600    2.166100
C       2.025500    1.715100    2.770700
C       3.263700    1.893100    2.160300
H       4.002400    2.529200    2.641100
C       3.556400    1.260500    0.933500
C       2.573300    0.446400    0.344500
H       2.792300   -0.039000   -0.602500
C       1.317200    0.239500    0.937200
Ir     -0.200100   -0.901900    0.254300
N      -1.067900   -0.163600    1.985300
N       0.755500   -1.456900   -1.488800
H       1.822500    2.215100    3.713200
H      -0.284100    1.427600   -4.241000
Si     -3.006200    4.145300   -1.021300
Si      5.218500    1.498700    0.092600
H       6.330500    1.009100    0.952300
H       5.228300    0.743400   -1.186600
H       5.473200    2.937400   -0.190800
H      -2.221500    5.409500   -0.978100
H      -4.120400    4.340100   -1.987400
H      -3.565000    3.885900    0.330500
60
C4_noMe_AH_ES
C      -0.536100   -3.727400    1.222900
C      -1.723800   -3.474500    0.306900
C      -2.681100   -4.455500    0.060100
H      -2.574900   -5.419700    0.541500
C      -3.742900   -4.167500   -0.797600
H      -4.501200   -4.915200   -1.004800
C      -3.812900   -2.903100   -1.384500
H      -4.619000   -2.636100   -2.058200
C      -2.822200   -1.969600   -1.091300
H      -2.831500   -0.972300   -1.515600
N      -1.805100   -2.252200   -0.260700
O       0.292900   -2.751000    1.352400
O      -0.432600   -4.837400    1.770900
C       1.540500   -2.533900   -1.626100
H       1.647200   -3.140200   -0.734500
C       2.160200   -2.855800   -2.826400
H       2.773400   -3.746500   -2.893400
C       1.976400   -2.007000   -3.922400
H       2.449800   -2.226100   -4.873700
C       1.180700   -0.874100   -3.784000
H       1.028700   -0.206600   -4.623200
C       0.576900   -0.593700   -2.552500
C      -0.289200    0.549600   -2.252400
C      -0.660300    1.519200   -3.197200
C      -1.500300    2.566200   -2.827100
H      -1.777400    3.305500   -3.573700
C      -1.989200    2.670500   -1.507400
C      -1.607300    1.694600   -0.571500
H      -1.973900    1.762700    0.448200
C      -0.761500    0.629900   -0.915300
C      -2.295400   -0.449700    2.399100
H      -2.866300   -1.137300    1.787000
C      -2.844700    0.105900    3.552300
H      -3.852600   -0.162400    3.844900
C      -2.065300    1.022300    4.314400
H      -2.475100    1.476700    5.209900
C      -0.790300    1.321800    3.898300
H      -0.177500    2.016500    4.461100
C      -0.250500    0.725000    2.717900
C       1.039000    0.919700    2.193500
C       2.044300    1.762700    2.770300
C       3.272900    1.878200    2.167800
H       4.017600    2.521000    2.631900
C       3.609700    1.183500    0.945100
C       2.617200    0.368100    0.369400
H       2.839200   -0.149500   -0.559500
C       1.354100    0.198300    0.940700
Ir     -0.168800   -0.876300    0.263600
N      -1.059900   -0.165200    1.972700
N       0.776500   -1.435100   -1.495600
H       1.842100    2.310300    3.685400
H      -0.301100    1.462700   -4.220200
Si     -3.127800    4.078000   -1.001300
Si      5.285700    1.367300    0.155100
H       6.380600    0.880000    1.043500
H       5.313200    0.583900   -1.107800
H       5.597500    2.792700   -0.154000
H      -2.481000    5.395200   -1.243900
H      -4.392600    4.044000   -1.784000
H      -3.444500    3.944300    0.443100
78
N4_opt
C         -0.11609        2.54899       -2.05169
C          0.15387        3.11563       -0.66529
C          0.31209        4.48289       -0.45022
H          0.23214        5.15506       -1.29558
C          0.56994        4.94299        0.84124
H          0.69673        6.00326        1.03309
C          0.66272        4.01656        1.88137
H          0.86367        4.32833        2.90001
C          0.49156        2.66462        1.59554
H          0.55008        1.90263        2.36426
C          2.76592        0.32161       -1.39060
H          2.21242        0.71316       -2.23601
C          4.14739        0.18532       -1.40266
H          4.69002        0.48510       -2.29232
C          4.81350       -0.33321       -0.27765
C          4.01735       -0.69466        0.81636
H          4.47436       -1.10394        1.71097
C          2.62665       -0.54575        0.78917
C          1.69221       -0.89883        1.86131
C          2.09259       -1.42159        3.10199
C          1.13839       -1.73267        4.06950
H          1.44734       -2.13633        5.02875
C         -0.21993       -1.52144        3.79322
C         -0.62176       -1.00063        2.55954
H         -1.67978       -0.84795        2.36899
C          0.31820       -0.67215        1.56895
C         -2.82863        1.15349        0.40761
H         -2.28011        2.02830        0.73269
C         -4.21213        1.08939        0.49541
H         -4.74558        1.94384        0.89690
C         -4.89064       -0.06614        0.06973
C         -4.10203       -1.10760       -0.43348
H         -4.56780       -2.02434       -0.77851
C         -2.70835       -1.00459       -0.50574
C         -1.79279       -2.03474       -1.00392
C         -2.21952       -3.27734       -1.50177
C         -1.28332       -4.20782       -1.95034
H         -1.61196       -5.16840       -2.33508
C          0.08216       -3.89390       -1.89870
C          0.50752       -2.65735       -1.40365
H          1.57125       -2.44064       -1.36970
C         -0.41294       -1.69770       -0.95177
Ir        -0.02670        0.14669       -0.22790
N          0.23871        2.22837        0.35018
N         -2.09069        0.13751       -0.07606
N          2.02557       -0.03210       -0.32515
O         -0.20177        1.26824       -2.13258
O         -0.22314        3.34055       -3.00534
H          0.81556       -4.61841       -2.24385
H         -3.27602       -3.52551       -1.54224
H          3.14379       -1.58697        3.31891
H         -0.96721       -1.76587        4.54393
Si         6.70146       -0.54451       -0.20750
Si        -6.78022       -0.24514        0.17199
C          7.43950       -0.01882       -1.85720
H          7.22551        1.03306       -2.07651
H          8.52827       -0.14071       -1.83256
H          7.05255       -0.62698       -2.68225
C          7.34845        0.53741        1.19473
H          6.89177        0.25746        2.15057
H          8.43453        0.42811        1.29350
H          7.12702        1.59405        1.00870
C          7.06720       -2.35957        0.14705
H          6.61455       -2.67635        1.09322
H          6.67490       -3.00152       -0.64921
H          8.14833       -2.52501        0.21800
C         -7.41545       -0.68196       -1.54816
H         -6.96469       -1.61180       -1.91229
H         -8.50274       -0.81874       -1.53022
H         -7.18284        0.11226       -2.26589
C         -7.51650        1.38094        0.76945
H         -8.60787        1.29778        0.82280
H         -7.15200        1.64420        1.76855
H         -7.27526        2.20431        0.08813
C         -7.15996       -1.64021        1.38246
H         -6.70040       -2.57956        1.05553
H         -6.77942       -1.40566        2.38264
H         -8.24173       -1.79998        1.45696
78
N4_opt_triplet
C         -0.07417        2.41766       -2.15913
C          0.23103        3.07175       -0.82261
C          0.45256        4.44183       -0.70764
H          0.39930        5.05571       -1.59819
C          0.73872        4.97812        0.54811
H          0.91725        6.04186        0.66432
C          0.79195        4.12433        1.65095
H          1.01290        4.49742        2.64443
C          0.55517        2.76496        1.46230
H          0.57642        2.05763        2.28344
C          2.75436        0.20943       -1.40512
H          2.21473        0.53958       -2.28648
C          4.12895        0.05711       -1.40725
H          4.67314        0.28429       -2.31800
C          4.81194       -0.40257       -0.22237
C          4.02136       -0.66298        0.88360
H          4.47475       -1.01218        1.80595
C          2.61295       -0.49198        0.86665
C          1.71263       -0.71516        1.93657
C          2.07552       -1.15735        3.24254
C          1.10638       -1.32301        4.21414
H          1.40255       -1.64922        5.20760
C         -0.27032       -1.07686        3.94670
C         -0.65403       -0.66433        2.67147
H         -1.70453       -0.49135        2.46022
C          0.29283       -0.47802        1.65062
C         -2.85933        1.16252        0.36760
H         -2.31127        2.04901        0.66174
C         -4.24493        1.10263        0.43745
H         -4.78354        1.97432        0.79183
C         -4.91787       -0.07149        0.05818
C         -4.12487       -1.13677       -0.38761
H         -4.58767       -2.06731       -0.69730
C         -2.73192       -1.03418       -0.44635
C         -1.80886       -2.07758       -0.90668
C         -2.22256       -3.33719       -1.36378
C         -1.27478       -4.26948       -1.78771
H         -1.59716       -5.24319       -2.14307
C          0.08972       -3.94726       -1.75623
C          0.50776       -2.69557       -1.29945
H          1.56611       -2.45760       -1.27636
C         -0.42694       -1.74179       -0.86607
Ir        -0.04196        0.10935       -0.20008
N          0.27847        2.25663        0.25104
N         -2.12093        0.12295       -0.05561
N          1.99750       -0.05321       -0.32507
O         -0.22910        1.13837       -2.13132
O         -0.14965        3.12769       -3.17381
H          0.82428       -4.67602       -2.08732
H         -3.27532       -3.59967       -1.39384
H          3.11458       -1.35887        3.48285
H         -1.00847       -1.21699        4.72971
Si         6.67889       -0.63091       -0.20996
Si        -6.81136       -0.24408        0.13880
C          7.15181       -1.89205       -1.53589
H          6.80321       -1.57175       -2.52440
H          8.24015       -2.01461       -1.58543
H          6.70716       -2.87048       -1.32185
C          7.50197        1.02252       -0.61130
H          7.26414        1.77344        0.15056
H          8.59197        0.91322       -0.65487
H          7.16277        1.40564       -1.58052
C          7.23219       -1.23531        1.48915
H          6.97203       -0.51748        2.27512
H          6.77527       -2.19869        1.74161
H          8.32023       -1.36694        1.50248
C         -7.42254       -0.67237       -1.59171
H         -6.97019       -1.60280       -1.95230
H         -8.51051       -0.80459       -1.58955
H         -7.17650        0.12355       -2.30297
C         -7.54515        1.38343        0.73307
H         -8.63682        1.30233        0.78238
H         -7.18348        1.64546        1.73347
H         -7.30052        2.20642        0.05257
C         -7.20376       -1.64275        1.33981
H         -6.74297       -2.58199        1.01450
H         -6.83360       -1.41224        2.34472
H         -8.28650       -1.80079        1.40210
78
N4_VH_GS
C      -0.073800    2.433900   -2.183800
C       0.211500    3.090200   -0.841700
C       0.410500    4.463900   -0.724200
H       0.354700    5.076700   -1.615300
C       0.677300    5.005400    0.533500
H       0.837500    6.072000    0.650500
C       0.734600    4.153300    1.637600
H       0.940300    4.530600    2.632800
C       0.521400    2.790400    1.447100
H       0.545700    2.083200    2.268600
N       0.264100    2.276600    0.233800
O      -0.206300    1.153300   -2.167600
O      -0.152900    3.152400   -3.194000
C       2.758000    0.245000   -1.395200
H       2.226500    0.594200   -2.274000
C       4.140100    0.084400   -1.393300
H       4.687000    0.327300   -2.298200
C       4.818600   -0.402400   -0.218100
C       4.026800   -0.680100    0.878800
H       4.474100   -1.051100    1.794900
C       2.612100   -0.499700    0.860600
C       1.713800   -0.733700    1.919300
C       2.085200   -1.189600    3.226700
C       1.119800   -1.376800    4.190800
H       1.413700   -1.715200    5.180600
C      -0.262800   -1.137100    3.919400
C      -0.652400   -0.707200    2.647900
H      -1.705800   -0.542100    2.443200
C       0.284900   -0.490600    1.631600
C      -2.851900    1.188700    0.331300
H      -2.306500    2.082800    0.606400
C      -4.236600    1.126400    0.407100
H      -4.776800    2.003300    0.746300
C      -4.907000   -0.057400    0.053000
C      -4.111800   -1.128300   -0.373000
H      -4.572500   -2.066800   -0.661400
C      -2.718500   -1.024000   -0.438500
C      -1.795100   -2.075300   -0.877800
C      -2.211100   -3.344300   -1.310600
C      -1.266300   -4.286300   -1.716800
H      -1.588900   -5.267000   -2.052600
C       0.097300   -3.961400   -1.691100
C       0.515300   -2.699900   -1.258800
H       1.575100   -2.466100   -1.242300
C      -0.415400   -1.734400   -0.845200
Ir     -0.035600    0.138000   -0.213600
N      -2.109800    0.143800   -0.074400
N       1.999100   -0.033300   -0.330400
H       0.833300   -4.695600   -2.007700
H      -3.264700   -3.604900   -1.334700
H       3.126700   -1.382500    3.462500
H      -1.000500   -1.296000    4.699500
Si      6.688600   -0.642600   -0.209600
Si     -6.799000   -0.234500    0.139400
C       7.143800   -1.878700   -1.562900
H       6.799200   -1.533100   -2.544100
H       8.230600   -2.012500   -1.615100
H       6.688200   -2.856200   -1.369400
C       7.511800    1.017700   -0.573600
H       7.270900    1.752600    0.202600
H       8.601800    0.907900   -0.613700
H       7.178300    1.420800   -1.536500
C       7.228900   -1.286800    1.477600
H       6.971800   -0.583600    2.277600
H       6.763200   -2.251600    1.707300
H       8.315700   -1.427800    1.492000
C      -7.415600   -0.664500   -1.589000
H      -6.960200   -1.592900   -1.951100
H      -8.503000   -0.801300   -1.583400
H      -7.175000    0.132400   -2.301000
C      -7.536700    1.390800    0.735700
H      -8.627800    1.305700    0.790500
H      -7.170800    1.655100    1.734000
H      -7.298600    2.214200    0.053400
C      -7.186600   -1.634400    1.340800
H      -6.725500   -2.572900    1.013600
H      -6.814000   -1.404300    2.344800
H      -8.268900   -1.794200    1.406000
78
N4_VH_ES
C      -0.073800    2.433900   -2.183800
C       0.211500    3.090200   -0.841700
C       0.410500    4.463900   -0.724200
H       0.354700    5.076700   -1.615300
C       0.677300    5.005400    0.533500
H       0.837500    6.072000    0.650500
C       0.734600    4.153300    1.637600
H       0.940300    4.530600    2.632800
C       0.521400    2.790400    1.447100
H       0.545700    2.083200    2.268600
N       0.264100    2.276600    0.233800
O      -0.206300    1.153300   -2.167600
O      -0.152900    3.152400   -3.194000
C       2.758000    0.245000   -1.395200
H       2.226500    0.594200   -2.274000
C       4.140100    0.084400   -1.393300
H       4.687000    0.327300   -2.298200
C       4.818600   -0.402400   -0.218100
C       4.026800   -0.680100    0.878800
H       4.474100   -1.051100    1.794900
C       2.612100   -0.499700    0.860600
C       1.713800   -0.733700    1.919300
C       2.085200   -1.189600    3.226700
C       1.119800   -1.376800    4.190800
H       1.413700   -1.715200    5.180600
C      -0.262800   -1.137100    3.919400
C      -0.652400   -0.707200    2.647900
H      -1.705800   -0.542100    2.443200
C       0.284900   -0.490600    1.631600
C      -2.851900    1.188700    0.331300
H      -2.306500    2.082800    0.606400
C      -4.236600    1.126400    0.407100
H      -4.776800    2.003300    0.746300
C      -4.907000   -0.057400    0.053000
C      -4.111800   -1.128300   -0.373000
H      -4.572500   -2.066800   -0.661400
C      -2.718500   -1.024000   -0.438500
C      -1.795100   -2.075300   -0.877800
C      -2.211100   -3.344300   -1.310600
C      -1.266300   -4.286300   -1.716800
H      -1.588900   -5.267000   -2.052600
C       0.097300   -3.961400   -1.691100
C       0.515300   -2.699900   -1.258800
H       1.575100   -2.466100   -1.242300
C      -0.415400   -1.734400   -0.845200
Ir     -0.035600    0.138000   -0.213600
N      -2.109800    0.143800   -0.074400
N       1.999100   -0.033300   -0.330400
H       0.833300   -4.695600   -2.007700
H      -3.264700   -3.604900   -1.334700
H       3.126700   -1.382500    3.462500
H      -1.000500   -1.296000    4.699500
Si      6.688600   -0.642600   -0.209600
Si     -6.799000   -0.234500    0.139400
C       7.143800   -1.878700   -1.562900
H       6.799200   -1.533100   -2.544100
H       8.230600   -2.012500   -1.615100
H       6.688200   -2.856200   -1.369400
C       7.511800    1.017700   -0.573600
H       7.270900    1.752600    0.202600
H       8.601800    0.907900   -0.613700
H       7.178300    1.420800   -1.536500
C       7.228900   -1.286800    1.477600
H       6.971800   -0.583600    2.277600
H       6.763200   -2.251600    1.707300
H       8.315700   -1.427800    1.492000
C      -7.415600   -0.664500   -1.589000
H      -6.960200   -1.592900   -1.951100
H      -8.503000   -0.801300   -1.583400
H      -7.175000    0.132400   -2.301000
C      -7.536700    1.390800    0.735700
H      -8.627800    1.305700    0.790500
H      -7.170800    1.655100    1.734000
H      -7.298600    2.214200    0.053400
C      -7.186600   -1.634400    1.340800
H      -6.725500   -2.572900    1.013600
H      -6.814000   -1.404300    2.344800
H      -8.268900   -1.794200    1.406000
60
N4_noMe_AH_GS
C      -0.119000    2.563200   -2.018800
C       0.146000    3.119400   -0.627300
C       0.297500    4.485400   -0.400500
H       0.215800    5.164400   -1.240200
C       0.550800    4.935600    0.895400
H       0.672300    5.994700    1.096500
C       0.646100    4.000900    1.927800
H       0.843600    4.305000    2.949400
C       0.481600    2.650600    1.630400
H       0.541800    1.882600    2.393000
N       0.233200    2.224000    0.380800
O      -0.198300    1.282200   -2.110200
O      -0.228100    3.361100   -2.966300
C       2.764400    0.334800   -1.381500
H       2.208600    0.734100   -2.221500
C       4.144000    0.198200   -1.399900
H       4.686000    0.505500   -2.288100
C       4.807200   -0.332700   -0.276900
C       4.020600   -0.703800    0.817400
H       4.483500   -1.120300    1.704600
C       2.627400   -0.552900    0.792100
C       1.696300   -0.916200    1.861800
C       2.099200   -1.449900    3.097400
C       1.146400   -1.770400    4.062500
H       1.456400   -2.182500    5.017700
C      -0.212600   -1.557700    3.789400
C      -0.616700   -1.026200    2.561200
H      -1.675100   -0.872800    2.374000
C       0.321700   -0.688400    1.572500
C      -2.826700    1.142900    0.430900
H      -2.278200    2.011200    0.772100
C      -4.208900    1.080900    0.513000
H      -4.744000    1.928700    0.927500
C      -4.882100   -0.070000    0.062100
C      -4.099900   -1.106400   -0.453700
H      -4.569900   -2.014400   -0.813300
C      -2.703200   -1.002000   -0.516600
C      -1.788000   -2.025700   -1.024500
C      -2.213900   -3.261900   -1.539600
C      -1.276300   -4.186400   -1.996100
H      -1.603400   -5.142000   -2.394200
C       0.089100   -3.873300   -1.935300
C       0.513500   -2.643600   -1.423100
H       1.577200   -2.428400   -1.383100
C      -0.408200   -1.689700   -0.962400
Ir     -0.024900    0.146600   -0.216900
N      -2.088500    0.132400   -0.067500
N       2.026700   -0.029200   -0.315800
H       0.823500   -4.593600   -2.287000
H      -3.270200   -3.509300   -1.587300
H       3.150700   -1.616200    3.311900
H      -0.958600   -1.809400    4.538800
Si      6.684100   -0.540300   -0.243900
Si     -6.762900   -0.214300    0.148500
H       7.336200    0.781300   -0.423300
H       7.068200   -1.125200    1.063100
H       7.107700   -1.435900   -1.349300
H      -7.209700   -0.076500    1.557500
H      -7.385300    0.865700   -0.657500
H      -7.156100   -1.540600   -0.384600
60
N4_noMe_AH_ES
C      -0.078300    2.465400   -2.138000
C       0.212100    3.100500   -0.787400
C       0.413900    4.471600   -0.649100
H       0.357300    5.098500   -1.530300
C       0.684700    4.992600    0.616400
H       0.847200    6.056900    0.749800
C       0.742900    4.123200    1.706800
H       0.951300    4.484300    2.707400
C       0.527000    2.763800    1.495400
H       0.552700    2.044300    2.305900
N       0.265800    2.269900    0.274800
O      -0.213200    1.184100   -2.139100
O      -0.159400    3.196900   -3.137600
C       2.754900    0.267200   -1.398700
H       2.220200    0.629600   -2.269900
C       4.133800    0.109000   -1.405400
H       4.680300    0.365800   -2.306300
C       4.811300   -0.395900   -0.235100
C       4.023400   -0.692800    0.862300
H       4.477300   -1.076400    1.770600
C       2.614700   -0.514500    0.847600
C       1.714500   -0.764900    1.907900
C       2.084500   -1.239800    3.203300
C       1.119000   -1.438700    4.167500
H       1.414000   -1.792300    5.151600
C      -0.261200   -1.190800    3.902100
C      -0.649600   -0.741500    2.640300
H      -1.702000   -0.568500    2.438300
C       0.290800   -0.515900    1.624800
C      -2.851600    1.179900    0.357500
H      -2.304800    2.067600    0.649000
C      -4.234700    1.119400    0.432700
H      -4.775000    1.990500    0.787400
C      -4.901400   -0.061300    0.055800
C      -4.114600   -1.126700   -0.390900
H      -4.580800   -2.056200   -0.695700
C      -2.718900   -1.019600   -0.454200
C      -1.797600   -2.061300   -0.916200
C      -2.213600   -3.321400   -1.373900
C      -1.268400   -4.252800   -1.802400
H      -1.590800   -5.226500   -2.157900
C       0.095200   -3.927200   -1.774600
C       0.513800   -2.675200   -1.317100
H       1.573000   -2.439900   -1.299400
C      -0.417300   -1.720700   -0.879800
Ir     -0.036800    0.135800   -0.209500
N      -2.111500    0.139600   -0.067300
N       1.998000   -0.029700   -0.333700
H       0.830400   -4.653900   -2.109200
H      -3.266700   -3.583400   -1.400500
H       3.125300   -1.439800    3.436200
H      -0.998500   -1.358700    4.680500
Si      6.664000   -0.642000   -0.201400
Si     -6.783400   -0.207200    0.148700
H       7.375600    0.639400   -0.462700
H       7.052100   -1.160100    1.135000
H       7.093400   -1.606700   -1.250900
H      -7.226900   -0.009400    1.551200
H      -7.404700    0.836700   -0.703600
H      -7.170600   -1.556700   -0.326000
78
N5_opt
C          0.14493        2.20725       -1.63569
C         -0.17786        2.63842       -0.21249
C         -0.38954        3.97510        0.11762
H         -0.32236        4.72059       -0.66504
C         -0.68280        4.31134        1.43923
H         -0.85635        5.34511        1.71896
C         -0.74930        3.29574        2.39456
H         -0.97228        3.51043        3.43347
C         -0.52659        1.98066        1.99531
H         -0.57235        1.15261        2.69332
C          2.99107        0.32619       -0.20567
H          2.64901        0.72845       -1.15311
C          4.32586        0.40250        0.19746
C          4.62630       -0.16413        1.44997
H          5.64290       -0.14105        1.83066
C          3.63266       -0.76174        2.21892
H          3.87382       -1.19794        3.18112
C          2.31543       -0.80177        1.74797
C          1.16056       -1.39444        2.42453
C          1.22592       -1.99623        3.69213
C          0.07706       -2.53552        4.26856
H          0.12604       -3.00021        5.24844
C         -1.13912       -2.47382        3.57298
C         -1.20745       -1.87581        2.31115
H         -2.16053       -1.84189        1.79192
C         -0.06751       -1.31890        1.70846
C         -2.92529        0.20574       -0.29509
H         -2.62678        1.08004        0.26700
C         -4.25273        0.00374       -0.66771
C         -4.51648       -1.17334       -1.39554
H         -5.52674       -1.40087       -1.72469
C         -3.49308       -2.06098       -1.70432
H         -3.70416       -2.96469       -2.26354
C         -2.18135       -1.79024       -1.29141
C         -1.00480       -2.62875       -1.52706
C         -1.04601       -3.84332       -2.23239
C          0.11952       -4.58774       -2.40657
H          0.08976       -5.52646       -2.95117
C          1.32715       -4.11582       -1.87227
C          1.36913       -2.90746       -1.17002
H          2.31656       -2.56636       -0.76287
C          0.21296       -2.13233       -0.98421
Ir         0.04797       -0.35408       -0.04407
N         -0.25329        1.66221        0.71879
N         -1.92564       -0.64750       -0.58899
N          2.02514       -0.24735        0.53353
O          0.31375        0.94557       -1.82026
O          0.23417        3.08285       -2.51467
H          2.23744       -4.69557       -2.00335
H         -1.98003       -4.21239       -2.64585
H          2.16697       -2.04502        4.23214
H         -2.03655       -2.89584        4.01825
Si         5.60713        1.23287       -0.92553
Si        -5.59439        1.25730       -0.20242
C          5.78682        0.19391       -2.48911
H          6.13719       -0.81626       -2.25012
H          4.82849        0.10553       -3.01305
H          6.50733        0.65230       -3.17632
C          4.96855        2.95265       -1.36245
H          3.99771        2.89787       -1.86763
H          4.84789        3.56591       -0.46261
H          5.66807        3.46421       -2.03344
C          7.24429        1.33661       -0.00125
H          7.99436        1.83189       -0.62817
H          7.14605        1.91358        0.92496
H          7.62628        0.34176        0.25337
C         -4.76834        2.71760        0.65623
H         -4.26238        2.41103        1.57851
H         -4.02954        3.20117        0.00745
H         -5.52151        3.46753        0.92305
C         -6.46210        1.80966       -1.78202
H         -6.90965        0.95686       -2.30473
H         -7.26271        2.52187       -1.55166
H         -5.75813        2.29607       -2.46612
C         -6.82175        0.41065        0.95198
H         -7.27193       -0.46566        0.47209
H         -6.32732        0.07774        1.87125
H         -7.62973        1.09800        1.22785
78
N5_opt_triplet
C      -0.139700   -2.116400   -1.710100
C       0.133100   -2.630200   -0.306900
C       0.287700   -3.987800   -0.037800
H       0.211800   -4.693800   -0.855400
C       0.535300   -4.394000    1.273600
H       0.661200   -5.445400    1.509400
C       0.618400   -3.426500    2.276200
H       0.806400   -3.697300    3.308900
C       0.458100   -2.086300    1.933700
H       0.524700   -1.292300    2.668700
N       0.224900   -1.702600    0.668400
O      -0.250500   -0.837400   -1.823300
O      -0.241900   -2.930900   -2.640500
C      -2.978500   -0.290600   -0.258500
H      -2.646300   -0.637900   -1.231000
C      -4.316500   -0.380300    0.128700
C      -4.633100    0.133700    1.437100
H      -5.657700    0.104600    1.797200
C      -3.652700    0.663800    2.240100
H      -3.898500    1.048800    3.224400
C      -2.301100    0.716800    1.795800
C      -1.180800    1.207400    2.501800
C      -1.208400    1.751600    3.821100
C      -0.038500    2.181200    4.418400
H      -0.075900    2.581500    5.428200
C       1.215600    2.112800    3.746400
C       1.266200    1.606000    2.447100
H       2.217600    1.567300    1.925800
C       0.108200    1.153200    1.796700
C       2.952300   -0.178100   -0.294400
H       2.652000   -1.074800    0.231500
C       4.277800    0.036200   -0.670000
C       4.540300    1.247000   -1.339800
H       5.549900    1.488800   -1.660300
C       3.518200    2.151600   -1.604800
H       3.729200    3.078100   -2.125000
C       2.209700    1.861400   -1.199500
C       1.025100    2.696500   -1.417400
C       1.054300    3.931700   -2.081000
C      -0.125000    4.657800   -2.250700
H      -0.101700    5.612700   -2.766300
C      -1.337100    4.152800   -1.757700
C      -1.371600    2.924700   -1.093200
H      -2.314700    2.545300   -0.713500
C      -0.198600    2.176300   -0.908400
Ir     -0.030500    0.389200   -0.013600
N       1.959000    0.694400   -0.540400
N      -2.009200    0.227900    0.506700
H      -2.253000    4.721400   -1.892200
H       1.986200    4.332600   -2.467200
H      -2.145700    1.823200    4.363500
H       2.116400    2.459200    4.242400
Si     -5.618500   -1.127500   -0.996000
Si      5.618500   -1.250300   -0.291300
C      -6.927100    0.178100   -1.392300
H      -7.383500    0.567200   -0.474800
H      -6.486000    1.022000   -1.934500
H      -7.725400   -0.247200   -2.011900
C      -4.800200   -1.730800   -2.585400
H      -4.323900   -0.908500   -3.131100
H      -4.037200   -2.490300   -2.381500
H      -5.551500   -2.179100   -3.245600
C      -6.448100   -2.572000   -0.102300
H      -7.245200   -3.004300   -0.718600
H      -5.722700   -3.362100    0.122000
H      -6.894200   -2.244400    0.843900
C       4.811500   -2.692800    0.612800
H       4.360100   -2.374600    1.559200
H       4.032400   -3.165500    0.004300
H       5.564200   -3.455400    0.842100
C       6.366500   -1.816500   -1.925900
H       6.798600   -0.972800   -2.475600
H       7.162900   -2.548700   -1.750000
H       5.606900   -2.283600   -2.562200
C       6.933400   -0.431400    0.782300
H       7.369900    0.437100    0.276400
H       6.507700   -0.092600    1.733200
H       7.743300   -1.136500    1.002100
78
N5_VH_GS
C      -0.140900   -2.123100   -1.728000
C       0.148500   -2.633900   -0.325000
C       0.325800   -3.989800   -0.059600
H       0.254500   -4.694900   -0.878400
C       0.590900   -4.396000    1.248400
H       0.735300   -5.446100    1.479700
C       0.668200   -3.430400    2.253400
H       0.870400   -3.701300    3.283300
C       0.484200   -2.092200    1.915600
H       0.546200   -1.298400    2.651600
N       0.233800   -1.708100    0.653600
O      -0.272000   -0.847800   -1.846800
O      -0.237200   -2.945400   -2.654100
C      -2.972800   -0.305300   -0.258300
H      -2.640400   -0.671500   -1.223500
C      -4.320100   -0.386000    0.128800
C      -4.644500    0.152000    1.424400
H      -5.671300    0.129700    1.777700
C      -3.669400    0.696200    2.221500
H      -3.918400    1.101400    3.196300
C      -2.310500    0.739600    1.779700
C      -1.199200    1.239500    2.480600
C      -1.242800    1.796300    3.801800
C      -0.085300    2.245400    4.397500
H      -0.128400    2.657800    5.401900
C       1.174500    2.182800    3.724800
C       1.240500    1.659800    2.429300
H       2.197500    1.629300    1.917200
C       0.100700    1.179500    1.777300
C       2.943500   -0.196400   -0.306800
H       2.638900   -1.101700    0.201200
C       4.271400    0.020600   -0.670400
C       4.541000    1.242600   -1.317300
H       5.553000    1.487100   -1.628400
C       3.522800    2.154200   -1.570200
H       3.739100    3.090000   -2.071400
C       2.210200    1.861800   -1.177300
C       1.031400    2.706800   -1.383500
C       1.071700    3.953200   -2.028500
C      -0.100300    4.691200   -2.190400
H      -0.069600    5.654300   -2.690300
C      -1.315300    4.184100   -1.707500
C      -1.358900    2.944900   -1.062900
H      -2.307800    2.569300   -0.692700
C      -0.194400    2.182000   -0.887200
Ir     -0.033500    0.372600   -0.021000
N       1.952000    0.682200   -0.542500
N      -2.009500    0.223600    0.496300
H      -2.228300    4.759800   -1.834100
H       2.008300    4.352100   -2.405800
H      -2.184800    1.859100    4.336900
H       2.068700    2.546900    4.220600
Si     -5.622900   -1.153500   -0.990200
Si      5.604700   -1.275800   -0.304800
C      -6.916400    0.157700   -1.409400
H      -7.375300    0.562100   -0.500000
H      -6.465400    0.990300   -1.960600
H      -7.713500   -0.270700   -2.028200
C      -4.795000   -1.788500   -2.560300
H      -4.314600   -0.977800   -3.119400
H      -4.034600   -2.545000   -2.336500
H      -5.542900   -2.248900   -3.215900
C      -6.452200   -2.573900   -0.061400
H      -7.246800   -3.020700   -0.670300
H      -5.727100   -3.357900    0.183700
H      -6.901500   -2.223100    0.874700
C       4.789100   -2.728000    0.576300
H       4.334100   -2.420700    1.524600
H       4.010900   -3.189700   -0.041700
H       5.538100   -3.496300    0.798900
C       6.359100   -1.823600   -1.942900
H       6.797100   -0.974300   -2.479100
H       7.151900   -2.561200   -1.773000
H       5.600900   -2.279100   -2.589200
C       6.919800   -0.479200    0.786000
H       7.362000    0.395000    0.295000
H       6.492000   -0.152700    1.740300
H       7.725800   -1.190900    0.998200
78
N5_VH_ES
C      -0.140900   -2.123100   -1.728000
C       0.148500   -2.633900   -0.325000
C       0.325800   -3.989800   -0.059600
H       0.254500   -4.694900   -0.878400
C       0.590900   -4.396000    1.248400
H       0.735300   -5.446100    1.479700
C       0.668200   -3.430400    2.253400
H       0.870400   -3.701300    3.283300
C       0.484200   -2.092200    1.915600
H       0.546200   -1.298400    2.651600
N       0.233800   -1.708100    0.653600
O      -0.272000   -0.847800   -1.846800
O      -0.237200   -2.945400   -2.654100
C      -2.972800   -0.305300   -0.258300
H      -2.640400   -0.671500   -1.223500
C      -4.320100   -0.386000    0.128800
C      -4.644500    0.152000    1.424400
H      -5.671300    0.129700    1.777700
C      -3.669400    0.696200    2.221500
H      -3.918400    1.101400    3.196300
C      -2.310500    0.739600    1.779700
C      -1.199200    1.239500    2.480600
C      -1.242800    1.796300    3.801800
C      -0.085300    2.245400    4.397500
H      -0.128400    2.657800    5.401900
C       1.174500    2.182800    3.724800
C       1.240500    1.659800    2.429300
H       2.197500    1.629300    1.917200
C       0.100700    1.179500    1.777300
C       2.943500   -0.196400   -0.306800
H       2.638900   -1.101700    0.201200
C       4.271400    0.020600   -0.670400
C       4.541000    1.242600   -1.317300
H       5.553000    1.487100   -1.628400
C       3.522800    2.154200   -1.570200
H       3.739100    3.090000   -2.071400
C       2.210200    1.861800   -1.177300
C       1.031400    2.706800   -1.383500
C       1.071700    3.953200   -2.028500
C      -0.100300    4.691200   -2.190400
H      -0.069600    5.654300   -2.690300
C      -1.315300    4.184100   -1.707500
C      -1.358900    2.944900   -1.062900
H      -2.307800    2.569300   -0.692700
C      -0.194400    2.182000   -0.887200
Ir     -0.033500    0.372600   -0.021000
N       1.952000    0.682200   -0.542500
N      -2.009500    0.223600    0.496300
H      -2.228300    4.759800   -1.834100
H       2.008300    4.352100   -2.405800
H      -2.184800    1.859100    4.336900
H       2.068700    2.546900    4.220600
Si     -5.622900   -1.153500   -0.990200
Si      5.604700   -1.275800   -0.304800
C      -6.916400    0.157700   -1.409400
H      -7.375300    0.562100   -0.500000
H      -6.465400    0.990300   -1.960600
H      -7.713500   -0.270700   -2.028200
C      -4.795000   -1.788500   -2.560300
H      -4.314600   -0.977800   -3.119400
H      -4.034600   -2.545000   -2.336500
H      -5.542900   -2.248900   -3.215900
C      -6.452200   -2.573900   -0.061400
H      -7.246800   -3.020700   -0.670300
H      -5.727100   -3.357900    0.183700
H      -6.901500   -2.223100    0.874700
C       4.789100   -2.728000    0.576300
H       4.334100   -2.420700    1.524600
H       4.010900   -3.189700   -0.041700
H       5.538100   -3.496300    0.798900
C       6.359100   -1.823600   -1.942900
H       6.797100   -0.974300   -2.479100
H       7.151900   -2.561200   -1.773000
H       5.600900   -2.279100   -2.589200
C       6.919800   -0.479200    0.786000
H       7.362000    0.395000    0.295000
H       6.492000   -0.152700    1.740300
H       7.725800   -1.190900    0.998200
60
N5_noMe_AH_GS
C      -0.150700   -2.158600   -1.732600
C       0.131500   -2.660000   -0.323900
C       0.278100   -4.016700   -0.044700
H       0.193500   -4.727200   -0.857600
C       0.527200   -4.418000    1.268000
H       0.645500   -5.469100    1.509400
C       0.621000   -3.445000    2.264600
H       0.811400   -3.710800    3.298100
C       0.466500   -2.106200    1.914600
H       0.534000   -1.309700    2.646700
N       0.231500   -1.726000    0.647500
O      -0.294700   -0.886400   -1.861800
O      -0.235200   -2.990100   -2.653300
C      -2.983600   -0.311400   -0.236600
H      -2.648600   -0.673900   -1.201800
C      -4.318900   -0.380300    0.161600
C      -4.621300    0.129900    1.439900
H      -5.641000    0.107400    1.813600
C      -3.622600    0.671200    2.238200
H      -3.860900    1.065700    3.218600
C      -2.301500    0.713500    1.772400
C      -1.145800    1.262600    2.480100
C      -1.212200    1.806200    3.774200
C      -0.062100    2.309900    4.378200
H      -0.111100    2.729300    5.378100
C       1.156200    2.271500    3.684100
C       1.225600    1.731900    2.396500
H       2.180500    1.715900    1.879900
C       0.084400    1.210500    1.765400
C       2.946400   -0.232100   -0.297200
H       2.652300   -1.132100    0.227900
C       4.273100   -0.007000   -0.663400
C       4.541300    1.199500   -1.339600
H       5.552000    1.441200   -1.655800
C       3.517000    2.096300   -1.608900
H       3.727400    3.023500   -2.127700
C       2.205300    1.806000   -1.208400
C       1.033600    2.657300   -1.410100
C       1.082000    3.900400   -2.064500
C      -0.079400    4.656400   -2.208700
H      -0.044900    5.616800   -2.713600
C      -1.289900    4.168000   -1.695500
C      -1.338900    2.931900   -1.044500
H      -2.288800    2.579600   -0.653300
C      -0.186600    2.143900   -0.890700
Ir     -0.031800    0.326100   -0.028900
N       1.947600    0.633500   -0.555100
N      -2.013200    0.212000    0.535500
H      -2.197200    4.757100   -1.803000
H       2.017900    4.282300   -2.461200
H      -2.154700    1.837400    4.312900
H       2.054700    2.666600    4.151300
Si     -5.622700   -1.119700   -0.976100
Si      5.605200   -1.272800   -0.259700
H       6.658500   -0.654300    0.584800
H       4.969000   -2.397100    0.469000
H       6.234400   -1.771600   -1.508800
H      -4.956400   -1.551500   -2.228300
H      -6.271300   -2.283600   -0.320100
H      -6.667100   -0.108700   -1.280300
60
N5_noMe_AH_ES
C      -0.151700   -2.150900   -1.700600
C       0.102800   -2.655800   -0.289400
C       0.206400   -4.014800   -0.003300
H       0.105800   -4.727300   -0.812600
C       0.433500   -4.414800    1.313800
H       0.516700   -5.467500    1.562500
C       0.551900   -3.439600    2.305400
H       0.726900   -3.705200    3.341700
C       0.442500   -2.098600    1.946500
H       0.535200   -1.299000    2.672800
N       0.225300   -1.721100    0.676500
O      -0.249600   -0.872700   -1.830300
O      -0.255000   -2.976100   -2.622200
C      -2.959300   -0.306100   -0.253000
H      -2.636900   -0.669200   -1.223500
C      -4.303700   -0.376400    0.142800
C      -4.622400    0.151000    1.444100
H      -5.647000    0.131400    1.802900
C      -3.636700    0.684000    2.236700
H      -3.878100    1.083600    3.215600
C      -2.284000    0.724100    1.787400
C      -1.164900    1.225200    2.484400
C      -1.200300    1.783100    3.799800
C      -0.037500    2.232800    4.389800
H      -0.076600    2.646500    5.393800
C       1.217900    2.168800    3.713100
C       1.275700    1.643900    2.420900
H       2.229100    1.610600    1.902700
C       0.127900    1.165600    1.775800
C       2.973600   -0.195600   -0.302800
H       2.684600   -1.097400    0.222700
C       4.297200    0.037500   -0.676600
C       4.555200    1.248600   -1.347800
H       5.563400    1.497500   -1.666000
C       3.525300    2.141600   -1.612100
H       3.729000    3.070300   -2.130800
C       2.218200    1.840700   -1.207400
C       1.034500    2.674700   -1.421500
C       1.065100    3.911400   -2.085200
C      -0.111700    4.640500   -2.250700
H      -0.088800    5.595900   -2.765400
C      -1.321800    4.135500   -1.753000
C      -1.356100    2.906600   -1.089400
H      -2.300500    2.532300   -0.707800
C      -0.186000    2.153200   -0.909500
Ir     -0.013500    0.359500   -0.019800
N       1.973400    0.669000   -0.551000
N      -1.991000    0.212000    0.503300
H      -2.237900    4.705200   -1.882900
H       1.996800    4.310200   -2.474000
H      -2.138600    1.849300    4.340900
H       2.114600    2.533100    4.203700
Si     -5.592300   -1.113200   -0.987800
Si      5.640500   -1.222600   -0.285500
H       6.692900   -0.597600    0.554500
H       5.014000   -2.352400    0.442400
H       6.262600   -1.710000   -1.542200
H      -4.930500   -1.555200   -2.241100
H      -6.262900   -2.276800   -0.344800
H      -6.651500   -0.118000   -1.310800
102
C3N4_opt
C          0.20573       -2.84240       -2.91564
C         -0.39739       -3.59900       -1.74095
C         -0.74242       -4.94545       -1.83495
H         -0.56605       -5.46409       -2.76914
C         -1.30443       -5.58247       -0.72843
H         -1.58089       -6.63040       -0.77802
C         -1.50591       -4.84887        0.44205
H         -1.94212       -5.30168        1.32516
C         -1.13484       -3.50710        0.46735
H         -1.26537       -2.89128        1.34984
C         -2.48239       -0.35730       -2.34632
H         -1.81683       -0.67519       -3.14030
C         -3.80585       -0.00817       -2.57810
H         -4.18549       -0.05887       -3.59254
C         -4.62284        0.40310       -1.50964
C         -4.03277        0.43656       -0.24007
H         -4.61223        0.74910        0.62205
C         -2.69407        0.07972       -0.04675
C         -1.96560        0.08840        1.22503
C         -2.54862        0.42945        2.45385
C         -1.80666        0.42339        3.64550
C         -0.44713        0.06146        3.55248
C          0.14571       -0.28185        2.33365
H          1.19771       -0.55156        2.31480
C         -0.59502       -0.28462        1.14224
C          2.50457       -2.31253        0.21914
H          1.81085       -3.14282        0.25439
C          3.83942       -2.46609        0.56631
H          4.18446       -3.44657        0.87535
C          4.71028       -1.36343        0.51433
C          4.15719       -0.14552        0.10171
H          4.77844        0.74160        0.04184
C          2.80498       -0.03092       -0.23938
C          2.12602        1.19409       -0.67126
C          2.77186        2.43142       -0.80993
C          2.07562        3.58094       -1.21533
C          0.69757        3.43683       -1.47644
C          0.04447        2.20791       -1.34138
H         -1.02072        2.15218       -1.54830
C          0.73751        1.05545       -0.94165
Ir         0.01566       -0.81118       -0.69107
N         -0.58867       -2.90090       -0.60015
N          1.99431       -1.13038       -0.17196
N         -1.94090       -0.31529       -1.11607
O          0.44840       -1.59461       -2.72036
O          0.41193       -3.45973       -3.97586
H          0.11751        4.30236       -1.78837
H          3.83576        2.50496       -0.59635
H         -3.60082        0.70341        2.48564
H          0.16652        0.04714        4.45024
Si        -2.62930        0.88250        5.27854
Si         2.97938        5.22558       -1.39347
C          4.25637        5.08801       -2.78030
H          4.81977        6.02237       -2.88807
H          4.97166        4.28353       -2.57367
H          3.77114        4.86923       -3.73827
C          3.87109        5.61645        0.22660
H          4.43275        6.55449        0.14585
H          3.15715        5.71582        1.05208
H          4.57938        4.82181        0.48796
C          1.74270        6.59333       -1.79390
H          1.22464        6.40268       -2.74050
H          0.98696        6.69251       -1.00659
H          2.26262        7.55401       -1.88435
C         -1.36366        0.79908        6.67516
H         -1.83740        1.06616        7.62677
H         -0.94678       -0.20899        6.77925
H         -0.53390        1.49463        6.50632
C         -3.33095        2.63225        5.14587
H         -2.53324        3.36006        4.95900
H         -4.05201        2.70443        4.32347
H         -3.84482        2.91833        6.07108
C         -4.04380       -0.32483        5.61610
H         -4.56621       -0.06609        6.54459
H         -4.77600       -0.30690        4.80056
H         -3.66875       -1.35035        5.70957
Si         6.54989       -1.47988        0.97740
Si        -6.44219        0.90339       -1.73912
C         -6.89917        0.74085       -3.55775
H         -6.78075       -0.28929       -3.91149
H         -7.94669        1.02722       -3.70444
H         -6.28246        1.39251       -4.18652
C         -6.62603        2.68644       -1.15487
H         -6.32725        2.78971       -0.10583
H         -6.00406        3.36111       -1.75326
H         -7.66834        3.01349       -1.24349
C         -7.49399       -0.24356       -0.67460
H         -7.38109       -1.28608       -0.99170
H         -7.20641       -0.17602        0.38050
H         -8.55364        0.02493       -0.75388
C          6.85893       -0.28909        2.40628
H          6.59528        0.73733        2.12800
H          6.26422       -0.56668        3.28344
H          7.91674       -0.30057        2.69292
C          7.55843       -0.96630       -0.53027
H          7.30670        0.05275       -0.84429
H          8.63004       -0.99484       -0.30214
H          7.37076       -1.63809       -1.37498
C          6.94502       -3.25006        1.48050
H          6.75368       -3.95248        0.66177
H          8.00362       -3.33174        1.75171
H          6.35211       -3.56298        2.34703
102
C3N4_opt_triplet
C          0.17421       -2.18178       -3.44588
C         -0.42778       -3.15131       -2.44216
C         -0.78875       -4.44793       -2.80033
H         -0.62805       -4.76986       -3.82173
C         -1.34561       -5.28796       -1.83599
H         -1.63408       -6.30247       -2.09005
C         -1.52565       -4.80149       -0.54024
H         -1.95588       -5.41773        0.24086
C         -1.14014       -3.49486       -0.25236
H         -1.25359       -3.07022        0.73818
C         -2.51660        0.16900       -2.34465
H         -1.86752        0.03924       -3.20291
C         -3.84907        0.54105       -2.46673
H         -4.25308        0.70178       -3.45993
C         -4.64157        0.70848       -1.31730
C         -4.02314        0.47283       -0.08242
H         -4.58498        0.58291        0.83867
C         -2.67919        0.09680       -0.00206
C         -1.92905       -0.18805        1.22665
C         -2.48914       -0.14673        2.50965
C         -1.72839       -0.44481        3.65236
C         -0.37408       -0.78708        3.46029
C          0.20120       -0.83057        2.18787
H          1.24726       -1.09878        2.07958
C         -0.55954       -0.53119        1.04943
C          2.52363       -2.28467       -0.30082
H          1.84598       -3.11730       -0.45227
C          3.84748       -2.49616        0.03525
H          4.19744       -3.51857        0.13404
C          4.73433       -1.37868        0.25269
C          4.18046       -0.12000        0.09224
H          4.79206        0.76431        0.24046
C          2.82230        0.07488       -0.26246
C          2.16838        1.31432       -0.46623
C          2.78254        2.59434       -0.35083
C          2.06819        3.76467       -0.56543
C          0.67287        3.67831       -0.90067
C          0.03980        2.44484       -1.00329
H         -1.01948        2.40897       -1.23962
C          0.74204        1.24334       -0.80172
Ir         0.03366       -0.59959       -0.85674
N         -0.60028       -2.69279       -1.18479
N          1.99219       -1.05579       -0.44753
N         -1.94766       -0.04097       -1.14607
O          0.44700       -1.00729       -2.99557
O          0.35400       -2.56539       -4.61360
H          0.10295        4.58819       -1.06917
H          3.83519        2.65158       -0.09150
H         -3.53705        0.11855        2.62468
H          0.24688       -1.02488        4.32006
Si        -2.52789       -0.38112        5.36397
Si         2.88872        5.46211       -0.42417
C          2.74237        6.33807       -2.09140
H          3.18370        7.34021       -2.03933
H          3.26208        5.77621       -2.87543
H          1.69352        6.44497       -2.38973
C          4.70213        5.26167        0.05085
H          5.17671        6.24611        0.13412
H          4.81044        4.75421        1.01585
H          5.25315        4.68618       -0.70119
C          1.97400        6.45898        0.89427
H          0.91284        6.56470        0.64278
H          2.04328        5.97043        1.87256
H          2.40281        7.46397        0.98294
C         -1.25399       -0.84377        6.67433
H         -1.71248       -0.80854        7.66917
H         -0.86765       -1.85725        6.51870
H         -0.40514       -0.15090        6.67157
C         -3.17103        1.36870        5.66590
H         -2.35106        2.09536        5.64911
H         -3.89534        1.65881        4.89625
H         -3.66835        1.43670        6.64047
C         -3.97436       -1.59508        5.40131
H         -4.47989       -1.56621        6.37357
H         -4.71315       -1.35007        4.62971
H         -3.62982       -2.62039        5.22585
Si         6.53184       -1.64282        0.73343
Si        -6.46653        1.24157       -1.39601
C         -6.99511        1.34256       -3.19915
H         -6.88534        0.37660       -3.70438
H         -8.04922        1.63560       -3.26063
H         -6.40879        2.08675       -3.74931
C         -6.60525        2.92328       -0.55571
H         -6.26336        2.87328        0.48401
H         -5.99983        3.67266       -1.07717
H         -7.64642        3.26566       -0.55412
C         -7.48229       -0.04390       -0.46411
H         -7.38659       -1.03171       -0.92786
H         -7.15908       -0.12492        0.57959
H         -8.54253        0.23373       -0.46765
C          6.59911       -2.57125        2.37888
H          6.13725       -1.98257        3.17955
H          6.06604       -3.52662        2.31173
H          7.63615       -2.78291        2.66486
C          7.39402        0.02728        0.89527
H          6.92711        0.64745        1.66867
H          8.44417       -0.11935        1.17273
H          7.37117        0.58391       -0.04830
C          7.37708       -2.68807       -0.59526
H          7.37407       -2.17106       -1.56143
H          8.41819       -2.89675       -0.32231
H          6.86391       -3.64793       -0.72457
102
C3N4_VH_GS
C       0.179600   -2.199100   -3.473700
C      -0.420000   -3.175100   -2.472100
C      -0.781300   -4.470100   -2.837100
H      -0.622600   -4.785600   -3.860800
C      -1.336000   -5.316700   -1.877200
H      -1.624600   -6.329600   -2.137700
C      -1.514000   -4.839300   -0.577700
H      -1.942800   -5.461100    0.199800
C      -1.128400   -3.534400   -0.282300
H      -1.240200   -3.114200    0.710700
N      -0.590600   -2.726000   -1.210400
O       0.447500   -1.023800   -3.025200
O       0.361000   -2.584800   -4.641700
C      -2.525300    0.103500   -2.356200
H      -1.879800   -0.044900   -3.214100
C      -3.855400    0.481700   -2.480800
H      -4.261900    0.627300   -3.475400
C      -4.642800    0.674700   -1.331500
C      -4.021100    0.458500   -0.095300
H      -4.578600    0.590100    0.825700
C      -2.678700    0.075700   -0.011500
C      -1.924600   -0.185900    1.219200
C      -2.481000   -0.115300    2.503600
C      -1.717900   -0.388300    3.650300
C      -0.365500   -0.737000    3.458000
C       0.204100   -0.809800    2.183600
H       1.250200   -1.081300    2.081100
C      -0.558200   -0.537600    1.039600
C       2.525000   -2.301300   -0.345600
H       1.858300   -3.139400   -0.512500
C       3.859200   -2.506100   -0.014700
H       4.218200   -3.527200    0.060800
C       4.735400   -1.387300    0.229500
C       4.173900   -0.132900    0.096400
H       4.776100    0.753600    0.264300
C       2.807200    0.058000   -0.258600
C       2.150200    1.289500   -0.447600
C       2.770400    2.574400   -0.317900
C       2.055800    3.742700   -0.510900
C       0.655000    3.654000   -0.841200
C       0.019700    2.417000   -0.961000
H      -1.041300    2.388400   -1.192600
C       0.717000    1.216500   -0.787000
Ir      0.025400   -0.643700   -0.871900
N       1.982400   -1.082300   -0.462000
N      -1.952600   -0.089500   -1.155900
H       0.082100    4.565000   -0.993500
H       3.824700    2.625900   -0.064800
H      -3.528300    0.154600    2.615400
H       0.260000   -0.956400    4.319700
Si     -2.507500   -0.280800    5.361800
Si      2.870000    5.440000   -0.348700
C       2.715300    6.340600   -2.002000
H       3.152300    7.343900   -1.936600
H       3.235100    5.792900   -2.796000
H       1.665200    6.447500   -2.295900
C       4.686100    5.238200    0.116300
H       5.158500    6.222600    0.211900
H       4.799700    4.717100    1.073400
H       5.235700    4.675100   -0.646200
C       1.958600    6.416400    0.987400
H       0.896000    6.522700    0.742200
H       2.033400    5.914700    1.958600
H       2.384700    7.421400    1.088200
C      -1.228600   -0.712500    6.678900
H      -1.682600   -0.652200    7.674600
H      -0.843800   -1.729900    6.546700
H      -0.378800   -0.021100    6.655200
C      -3.148000    1.476400    5.628300
H      -2.327500    2.201700    5.591100
H      -3.875200    1.749700    4.855100
H      -3.641300    1.567700    6.603100
C      -3.957400   -1.489300    5.443100
H      -4.457400   -1.432200    6.417000
H      -4.699900   -1.263700    4.669100
H      -3.616900   -2.520200    5.294000
Si      6.538900   -1.651000    0.706200
Si     -6.464200    1.217100   -1.412600
C      -6.996000    1.306000   -3.215700
H      -6.894800    0.334700   -3.712400
H      -8.047800    1.606800   -3.277900
H      -6.404700    2.040400   -3.773700
C      -6.593900    2.907000   -0.586900
H      -6.249800    2.864700    0.452400
H      -5.986200    3.649000   -1.116300
H      -7.633500    3.254300   -0.585900
C      -7.487200   -0.053700   -0.468400
H      -7.399000   -1.045900   -0.924300
H      -7.161700   -0.128500    0.575100
H      -8.545600    0.230800   -0.471600
C       6.599100   -2.640300    2.314300
H       6.124700   -2.087000    3.132400
H       6.077100   -3.597900    2.206000
H       7.635900   -2.851900    2.600800
C       7.376500    0.022600    0.932200
H       6.898200    0.607500    1.725700
H       8.427200   -0.120600    1.208900
H       7.350500    0.612600    0.009400
C       7.388500   -2.634300   -0.664300
H       7.377900   -2.079400   -1.609000
H       8.432300   -2.842500   -0.401700
H       6.885100   -3.593600   -0.830100
102
C3N4_VH_ES
C       0.179600   -2.199100   -3.473700
C      -0.420000   -3.175100   -2.472100
C      -0.781300   -4.470100   -2.837100
H      -0.622600   -4.785600   -3.860800
C      -1.336000   -5.316700   -1.877200
H      -1.624600   -6.329600   -2.137700
C      -1.514000   -4.839300   -0.577700
H      -1.942800   -5.461100    0.199800
C      -1.128400   -3.534400   -0.282300
H      -1.240200   -3.114200    0.710700
N      -0.590600   -2.726000   -1.210400
O       0.447500   -1.023800   -3.025200
O       0.361000   -2.584800   -4.641700
C      -2.525300    0.103500   -2.356200
H      -1.879800   -0.044900   -3.214100
C      -3.855400    0.481700   -2.480800
H      -4.261900    0.627300   -3.475400
C      -4.642800    0.674700   -1.331500
C      -4.021100    0.458500   -0.095300
H      -4.578600    0.590100    0.825700
C      -2.678700    0.075700   -0.011500
C      -1.924600   -0.185900    1.219200
C      -2.481000   -0.115300    2.503600
C      -1.717900   -0.388300    3.650300
C      -0.365500   -0.737000    3.458000
C       0.204100   -0.809800    2.183600
H       1.250200   -1.081300    2.081100
C      -0.558200   -0.537600    1.039600
C       2.525000   -2.301300   -0.345600
H       1.858300   -3.139400   -0.512500
C       3.859200   -2.506100   -0.014700
H       4.218200   -3.527200    0.060800
C       4.735400   -1.387300    0.229500
C       4.173900   -0.132900    0.096400
H       4.776100    0.753600    0.264300
C       2.807200    0.058000   -0.258600
C       2.150200    1.289500   -0.447600
C       2.770400    2.574400   -0.317900
C       2.055800    3.742700   -0.510900
C       0.655000    3.654000   -0.841200
C       0.019700    2.417000   -0.961000
H      -1.041300    2.388400   -1.192600
C       0.717000    1.216500   -0.787000
Ir      0.025400   -0.643700   -0.871900
N       1.982400   -1.082300   -0.462000
N      -1.952600   -0.089500   -1.155900
H       0.082100    4.565000   -0.993500
H       3.824700    2.625900   -0.064800
H      -3.528300    0.154600    2.615400
H       0.260000   -0.956400    4.319700
Si     -2.507500   -0.280800    5.361800
Si      2.870000    5.440000   -0.348700
C       2.715300    6.340600   -2.002000
H       3.152300    7.343900   -1.936600
H       3.235100    5.792900   -2.796000
H       1.665200    6.447500   -2.295900
C       4.686100    5.238200    0.116300
H       5.158500    6.222600    0.211900
H       4.799700    4.717100    1.073400
H       5.235700    4.675100   -0.646200
C       1.958600    6.416400    0.987400
H       0.896000    6.522700    0.742200
H       2.033400    5.914700    1.958600
H       2.384700    7.421400    1.088200
C      -1.228600   -0.712500    6.678900
H      -1.682600   -0.652200    7.674600
H      -0.843800   -1.729900    6.546700
H      -0.378800   -0.021100    6.655200
C      -3.148000    1.476400    5.628300
H      -2.327500    2.201700    5.591100
H      -3.875200    1.749700    4.855100
H      -3.641300    1.567700    6.603100
C      -3.957400   -1.489300    5.443100
H      -4.457400   -1.432200    6.417000
H      -4.699900   -1.263700    4.669100
H      -3.616900   -2.520200    5.294000
Si      6.538900   -1.651000    0.706200
Si     -6.464200    1.217100   -1.412600
C      -6.996000    1.306000   -3.215700
H      -6.894800    0.334700   -3.712400
H      -8.047800    1.606800   -3.277900
H      -6.404700    2.040400   -3.773700
C      -6.593900    2.907000   -0.586900
H      -6.249800    2.864700    0.452400
H      -5.986200    3.649000   -1.116300
H      -7.633500    3.254300   -0.585900
C      -7.487200   -0.053700   -0.468400
H      -7.399000   -1.045900   -0.924300
H      -7.161700   -0.128500    0.575100
H      -8.545600    0.230800   -0.471600
C       6.599100   -2.640300    2.314300
H       6.124700   -2.087000    3.132400
H       6.077100   -3.597900    2.206000
H       7.635900   -2.851900    2.600800
C       7.376500    0.022600    0.932200
H       6.898200    0.607500    1.725700
H       8.427200   -0.120600    1.208900
H       7.350500    0.612600    0.009400
C       7.388500   -2.634300   -0.664300
H       7.377900   -2.079400   -1.609000
H       8.432300   -2.842500   -0.401700
H       6.885100   -3.593600   -0.830100
66
C3N4_noMe_AH_GS
C       0.194700   -2.831200   -2.900100
C      -0.404900   -3.590500   -1.725800
C      -0.748300   -4.936900   -1.821400
H      -0.573300   -5.453800   -2.756800
C      -1.307000   -5.576300   -0.714500
H      -1.582200   -6.624500   -0.765200
C      -1.506800   -4.845100    0.457600
H      -1.940100   -5.300000    1.341000
C      -1.137500   -3.502900    0.484600
H      -1.266800   -2.889600    1.369000
N      -0.594800   -2.894400   -0.583400
O       0.435500   -1.582300   -2.702200
O       0.400300   -3.444200   -3.961700
C      -2.485600   -0.347400   -2.330400
H      -1.819500   -0.665200   -3.123600
C      -3.806600    0.002900   -2.563700
H      -4.187200   -0.046300   -3.578500
C      -4.619600    0.413200   -1.490100
C      -4.037300    0.447200   -0.219600
H      -4.621300    0.759300    0.638500
C      -2.696300    0.088500   -0.028800
C      -1.967100    0.097200    1.241500
C      -2.549900    0.440300    2.471300
C      -1.800200    0.430700    3.655600
C      -0.438600    0.068000    3.565000
C       0.148200   -0.274800    2.346500
H       1.199400   -0.545700    2.324400
C      -0.597900   -0.276300    1.156300
C       2.495700   -2.312300    0.230900
H       1.797300   -3.137600    0.279000
C       3.830900   -2.472500    0.565800
H       4.174900   -3.452600    0.879100
C       4.704200   -1.371300    0.493700
C       4.161600   -0.152100    0.079700
H       4.791200    0.727200    0.008300
C       2.803900   -0.034500   -0.247700
C       2.127700    1.190500   -0.680800
C       2.780500    2.423800   -0.835700
C       2.079600    3.566600   -1.245200
C       0.696400    3.431500   -1.493900
C       0.042500    2.208500   -1.341200
H      -1.024000    2.154400   -1.539100
C       0.737400    1.056500   -0.937500
Ir      0.010100   -0.805400   -0.676500
N       1.989700   -1.128100   -0.164600
N      -1.945700   -0.306200   -1.097900
H       0.118100    4.297800   -1.809400
H       3.845600    2.500400   -0.635200
H      -3.600000    0.716500    2.511500
H       0.176700    0.053100    4.462500
Si     -2.584600    0.882500    5.296000
Si      2.953600    5.210700   -1.449700
Si      6.533100   -1.530200    0.937600
Si     -6.424900    0.904700   -1.749800
H      -6.499300    2.055000   -2.685000
H      -7.173400   -0.236400   -2.333800
H      -7.001800    1.276000   -0.435600
H       4.383000    5.047500   -1.077300
H       2.874900    5.697800   -2.854300
H       2.344300    6.257000   -0.583800
H       7.176300   -0.206600    0.759800
H       6.666400   -1.978700    2.346500
H       7.175300   -2.534600    0.053300
H      -1.901400    2.048400    5.919800
H      -4.013100    1.223200    5.069500
H      -2.505200   -0.247200    6.262200
66
C3N4_noMe_AH_ES
C       0.158300   -2.179100   -3.455400
C      -0.441100   -3.157000   -2.456100
C      -0.805900   -4.449700   -2.824200
H      -0.650300   -4.762600   -3.849200
C      -1.360100   -5.298000   -1.865400
H      -1.651500   -6.309400   -2.128100
C      -1.533800   -4.824200   -0.564000
H      -1.961800   -5.447500    0.212600
C      -1.144900   -3.521100   -0.265200
H      -1.253300   -3.104700    0.729500
N      -0.607900   -2.711200   -1.192600
O       0.430200   -1.005300   -3.001500
O       0.336600   -2.558300   -4.624800
C      -2.536400    0.117100   -2.334400
H      -1.891900   -0.032100   -3.192500
C      -3.865300    0.493300   -2.458500
H      -4.275200    0.636800   -3.452600
C      -4.646600    0.684900   -1.303200
C      -4.029400    0.474300   -0.066500
H      -4.590100    0.607300    0.851400
C      -2.683700    0.093300    0.012600
C      -1.926600   -0.166100    1.240800
C      -2.479900   -0.089100    2.527800
C      -1.707500   -0.362500    3.665300
C      -0.354300   -0.716100    3.473600
C       0.206500   -0.793600    2.198800
H       1.250900   -1.068400    2.091500
C      -0.562700   -0.521000    1.057200
C       2.507100   -2.300600   -0.340900
H       1.835500   -3.135700   -0.501200
C       3.841700   -2.513600   -0.020300
H       4.197300   -3.535500    0.054000
C       4.721900   -1.394500    0.214700
C       4.169600   -0.135100    0.084000
H       4.781300    0.746400    0.245900
C       2.803300    0.059600   -0.260500
C       2.149600    1.293800   -0.452000
C       2.777700    2.575500   -0.338700
C       2.059500    3.741800   -0.535900
C       0.658000    3.662100   -0.851200
C       0.020000    2.426200   -0.955400
H      -1.042300    2.399800   -1.178800
C       0.716100    1.225200   -0.778000
Ir      0.014900   -0.632200   -0.855400
N       1.970000   -1.078400   -0.453700
N      -1.962400   -0.073000   -1.132700
H       0.088500    4.574600   -1.004800
H       3.834900    2.630300   -0.097600
H      -3.524300    0.183800    2.649700
H       0.273900   -0.934600    4.334500
Si     -2.455100   -0.263500    5.383400
Si      2.902800    5.413800   -0.391300
Si      6.518900   -1.632100    0.677000
Si     -6.458500    1.212100   -1.413000
H      -6.547100    2.564000   -2.019300
H      -7.201300    0.252200   -2.266600
H      -7.024000    1.229400   -0.043000
H       4.333700    5.211200   -0.051800
H       2.796800    6.162000   -1.672700
H       2.252000    6.233300    0.666000
H       7.148500   -0.296900    0.833000
H       6.641600   -2.392600    1.950600
H       7.237000   -2.404300   -0.373000
H      -1.728100    0.724500    6.224900
H      -3.877400    0.147800    5.265000
H      -2.384600   -1.580000    6.073200
102
C3N5_opt
C          0.13878       -2.08954       -2.95595
C          0.42518       -3.03928       -1.80192
C          0.70268       -4.38775       -2.01429
H          0.71639       -4.76194       -3.03045
C          0.95607       -5.21113       -0.91720
H          1.17932       -6.26340       -1.05825
C          0.91706       -4.65850        0.36420
H          1.10472       -5.26084        1.24576
C          0.63383       -3.30247        0.50386
H          0.59777       -2.81957        1.47369
C         -2.87514       -1.02708       -1.06901
H         -2.47307       -1.00480       -2.07604
C         -4.21955       -1.30002       -0.80884
C         -4.59961       -1.29555        0.54627
H         -5.62796       -1.50332        0.82609
C         -3.67119       -1.02596        1.54666
H         -3.97382       -1.02181        2.58715
C         -2.34013       -0.75621        1.20867
C         -1.24672       -0.44406        2.13095
C         -1.39200       -0.40363        3.52530
C         -0.31089       -0.09880        4.36706
C          0.92808        0.16775        3.74840
C          1.08611        0.13022        2.35981
H          2.06126        0.34521        1.93232
C          0.00984       -0.18131        1.51544
C          3.02619       -0.67191       -0.75665
H          2.75766       -1.70938       -0.60579
C          4.35409       -0.28862       -0.94368
C          4.57656        1.08846       -1.13147
H          5.58295        1.46482       -1.28910
C          3.51511        1.98672       -1.12001
H          3.69443        3.04545       -1.26502
C          2.20750        1.52574       -0.92173
C          0.99378        2.34339       -0.87349
C          0.99024        3.73688       -1.03431
C         -0.19974        4.47879       -0.97157
C         -1.39102        3.76119       -0.73827
C         -1.39843        2.37234       -0.57656
H         -2.34350        1.86792       -0.39468
C         -0.21290        1.62557       -0.64477
Ir         0.01721       -0.37063       -0.47771
N          0.40074       -2.51247       -0.55787
N          1.99136        0.18791       -0.74461
N         -1.97209       -0.76792       -0.10685
O         -0.10257       -0.86738       -2.63639
O          0.14461       -2.54463       -4.11360
H         -2.33594        4.29634       -0.67853
H          1.93034        4.25496       -1.21063
H         -2.36481       -0.61395        3.96430
H          1.79180        0.41253        4.36220
Si        -0.54137       -0.06358        6.23810
Si        -0.16730        6.35064       -1.19336
C          0.53484        6.75994       -2.89972
H          0.59639        7.84456       -3.04741
H          1.54261        6.34542       -3.01821
H         -0.09620        6.34238       -3.69245
C          0.94810        7.11109        0.12957
H          1.01406        8.19856        0.00692
H          0.56141        6.90339        1.13373
H          1.96343        6.70263        0.06851
C         -1.91586        7.04162       -1.03504
H         -2.58262        6.62429       -1.79798
H         -2.34593        6.82313       -0.05112
H         -1.90157        8.13034       -1.16098
C          1.06688        0.47040        7.06754
H          0.93529        0.50078        8.15525
H          1.88334       -0.22683        6.84827
H          1.37468        1.46921        6.73821
C         -1.92375        1.15144        6.66677
H         -1.66634        2.16651        6.34380
H         -2.86168        0.86916        6.17486
H         -2.10345        1.17205        7.74805
C         -1.03114       -1.78970        6.83235
H         -1.20606       -1.79652        7.91462
H         -1.95061       -2.12572        6.33915
H         -0.24343       -2.51823        6.60905
Si         5.72593       -1.59527       -0.90989
Si        -5.41473       -1.63452       -2.24126
C          7.21982       -0.92665       -1.84136
H          7.62227       -0.02707       -1.36244
H          8.01714       -1.67824       -1.86058
H          6.96371       -0.67713       -2.87689
C          6.16928       -1.94458        0.89014
H          6.53066       -1.03754        1.38729
H          5.29471       -2.30826        1.44123
H          6.95460       -2.70649        0.95577
C          5.06119       -3.15961       -1.72714
H          4.19143       -3.55809       -1.19285
H          4.76168       -2.96608       -2.76299
H          5.83136       -3.93933       -1.73517
C         -4.61769       -2.90729       -3.38169
H         -3.66262       -2.54434       -3.77761
H         -4.42896       -3.84661       -2.85032
H         -5.27296       -3.12252       -4.23351
C         -7.03539       -2.28350       -1.53522
H         -7.51534       -1.54511       -0.88331
H         -7.73179       -2.51105       -2.35017
H         -6.88107       -3.20159       -0.95751
C         -5.69240       -0.01716       -3.17084
H         -6.13612        0.73994       -2.51485
H         -4.74596        0.37950       -3.55508
H         -6.36658       -0.17052       -4.02143
102
C3N5_opt_triplet
C         -0.01844       -1.68117       -3.19980
C          0.25731       -2.77692       -2.18412
C          0.46723       -4.09871       -2.56929
H          0.43515       -4.34558       -3.62320
C          0.71288       -5.05997       -1.58895
H          0.88355       -6.09543       -1.86392
C          0.73531       -4.66748       -0.24979
H          0.92057       -5.38020        0.54557
C          0.51815       -3.32821        0.06279
H          0.53323       -2.97030        1.08553
C         -2.96202       -0.78668       -1.07316
H         -2.61117       -0.62448       -2.08676
C         -4.29547       -1.08790       -0.78528
C         -4.60822       -1.26549        0.57463
H         -5.62492       -1.49947        0.87505
C         -3.62766       -1.14806        1.55563
H         -3.87882       -1.28993        2.59998
C         -2.31237       -0.84644        1.18892
C         -1.16288       -0.70782        2.08839
C         -1.23243       -0.88479        3.47607
C         -0.09378       -0.75868        4.28910
C          1.12603       -0.44303        3.65551
C          1.21250       -0.26028        2.27323
H          2.16918       -0.01852        1.82137
C          0.07520       -0.38558        1.46371
C          2.96942       -0.60981       -0.96103
H          2.68146       -1.65392       -0.97452
C          4.30598       -0.24019       -1.09806
C          4.58195        1.17460       -1.04651
H          5.60314        1.53373       -1.13712
C          3.55981        2.07822       -0.88224
H          3.77110        3.14204       -0.84444
C          2.21170        1.64092       -0.75886
C          1.05658        2.44163       -0.60855
C          1.04118        3.86404       -0.55052
C         -0.14531        4.57512       -0.40571
C         -1.38172        3.85587       -0.30155
C         -1.39935        2.46324       -0.33386
H         -2.34653        1.94121       -0.23418
C         -0.21792        1.72037       -0.48706
Ir        -0.01736       -0.24356       -0.52603
N          0.28974       -2.40617       -0.88694
N          1.95606        0.25230       -0.79424
N         -2.01320       -0.66608       -0.13030
O         -0.18550       -0.49923       -2.71699
O         -0.07556       -1.98146       -4.40345
H         -2.31378        4.40092       -0.19009
H          1.98261        4.40273       -0.62465
H         -2.18809       -1.12784        3.93386
H          2.02868       -0.33647        4.25145
Si        -0.22848       -1.02347        6.15636
Si        -0.09033        6.46652       -0.33150
C          0.80007        7.10694       -1.86889
H          0.87529        8.20032       -1.84340
H          1.81494        6.69927       -1.93484
H          0.26158        6.82258       -2.77976
C          0.87046        6.97668        1.21317
H          0.94419        8.06847        1.27983
H          0.37548        6.61147        2.11994
H          1.88678        6.56758        1.19396
C         -1.84375        7.15625       -0.26059
H         -2.42590        6.86210       -1.14101
H         -2.37608        6.80861        0.63177
H         -1.81341        8.25137       -0.22751
C          1.43983       -0.68289        6.96535
H          1.36497       -0.82704        8.04926
H          2.21474       -1.36076        6.59036
H          1.77032        0.34619        6.78538
C         -1.53983        0.15153        6.83866
H         -1.25577        1.19602        6.66834
H         -2.50963       -0.01760        6.35702
H         -1.66876        0.00386        7.91717
C         -0.75535       -2.80874        6.47732
H         -0.86992       -2.99267        7.55193
H         -1.71342       -3.02861        5.99271
H         -0.01043       -3.51187        6.08808
Si         5.64253       -1.53479       -1.33313
Si        -5.55959       -1.22727       -2.19286
C          6.55167       -1.20678       -2.95742
H          6.98166       -0.19863       -2.97013
H          7.36943       -1.92370       -3.09659
H          5.87084       -1.29423       -3.81155
C          6.87919       -1.42731        0.09265
H          7.31937       -0.42536        0.15485
H          6.39195       -1.64220        1.05038
H          7.69543       -2.14621       -0.04530
C          4.84332       -3.24536       -1.37093
H          4.31437       -3.46527       -0.43671
H          4.12751       -3.33760       -2.19556
H          5.61210       -4.01445       -1.50781
C         -4.88137       -2.45013       -3.45722
H         -3.91359       -2.11924       -3.85033
H         -4.74455       -3.44077       -3.00985
H         -5.57115       -2.54947       -4.30311
C         -7.19301       -1.82978       -1.47730
H         -7.59520       -1.12414       -0.74198
H         -7.93291       -1.93434       -2.27884
H         -7.08298       -2.80588       -0.99201
C         -5.75542        0.47685       -2.97510
H         -6.12750        1.20282       -2.24384
H         -4.79766        0.84373       -3.36082
H         -6.46439        0.43821       -3.81012
102
C3N5_VH_GS
C      -0.087300   -1.694600   -3.215000
C       0.208700   -2.795500   -2.207300
C       0.399400   -4.117900   -2.601500
H       0.337000   -4.361400   -3.654800
C       0.665200   -5.084400   -1.631600
H       0.821200   -6.120000   -1.914800
C       0.726600   -4.697400   -0.292000
H       0.928200   -5.414600    0.495400
C       0.526800   -3.357800    0.030700
H       0.570600   -3.001800    1.053600
N       0.279200   -2.430700   -0.909300
O      -0.239600   -0.512600   -2.731100
O      -0.171100   -1.998400   -4.417700
C      -2.963600   -0.828500   -1.013900
H      -2.627300   -0.688100   -2.035600
C      -4.294100   -1.114700   -0.700500
C      -4.587500   -1.263500    0.667600
H      -5.601000   -1.485300    0.987800
C      -3.591700   -1.131700    1.630500
H      -3.827900   -1.249700    2.681400
C      -2.279300   -0.845700    1.239200
C      -1.117200   -0.690900    2.118300
C      -1.168600   -0.838900    3.511300
C      -0.020600   -0.697000    4.306900
C       1.189300   -0.397600    3.647300
C       1.255900   -0.244700    2.259600
H       2.208600   -0.013700    1.793000
C       0.110100   -0.387000    1.465200
C       2.946900   -0.638400   -1.061700
H       2.660700   -1.682500   -1.088200
C       4.285300   -0.263700   -1.241600
C       4.569200    1.146200   -1.164800
H       5.588400    1.502300   -1.281600
C       3.558700    2.048300   -0.945500
H       3.773400    3.110000   -0.889900
C       2.208300    1.608700   -0.788000
C       1.067100    2.408100   -0.596600
C       1.073700    3.839800   -0.525200
C      -0.093400    4.556500   -0.331500
C      -1.336700    3.839100   -0.191700
C      -1.372900    2.443600   -0.241300
H      -2.324300    1.934600   -0.113500
C      -0.214700    1.688900   -0.448900
Ir     -0.015200   -0.285500   -0.529200
N       1.946000    0.215800   -0.838200
N      -1.998400   -0.696400   -0.088400
H      -2.259700    4.391900   -0.038700
H       2.017700    4.366100   -0.628000
H      -2.119000   -1.071400    3.986000
H       2.101500   -0.280000    4.227000
Si     -0.131000   -0.911900    6.179500
Si     -0.095900    6.443500   -0.237600
C       1.659200    7.101200   -0.441500
H       1.656200    8.195700   -0.383800
H       2.322400    6.725600    0.345700
H       2.084500    6.817500   -1.410500
C      -0.793600    6.957000    1.441500
H      -0.841500    8.049300    1.521500
H      -1.805700    6.562700    1.585000
H      -0.165500    6.582100    2.257400
C      -1.207500    7.112400   -1.610800
H      -0.826200    6.826500   -2.597400
H      -2.227800    6.724100   -1.516500
H      -1.256800    8.206700   -1.567500
C       1.569100   -0.643800    6.950400
H       1.509900   -0.766100    8.038000
H       2.300600   -1.366100    6.571200
H       1.947900    0.364000    6.746400
C      -1.362400    0.345400    6.865900
H      -1.026800    1.369600    6.667600
H      -2.349400    0.219000    6.406400
H      -1.476900    0.227000    7.949700
C      -0.746900   -2.657500    6.558100
H      -0.851600   -2.807800    7.639000
H      -1.724400   -2.837300    6.096100
H      -0.048800   -3.410300    6.174800
Si      5.613800   -1.557200   -1.561900
Si     -5.579700   -1.271500   -2.085300
C       6.465800   -1.160500   -3.199700
H       6.907600   -0.157800   -3.180800
H       7.268800   -1.879300   -3.400400
H       5.753900   -1.201500   -4.031400
C       6.881800   -1.493700   -0.163600
H       7.329800   -0.496700   -0.084500
H       6.416100   -1.733500    0.798700
H       7.689100   -2.213600   -0.342200
C       4.800400   -3.258000   -1.636600
H       4.305900   -3.511700   -0.692200
H       4.053800   -3.312800   -2.436800
H       5.557700   -4.025500   -1.833000
C      -4.919200   -2.502900   -3.351200
H      -3.958200   -2.173200   -3.761800
H      -4.773300   -3.489900   -2.898600
H      -5.621600   -2.609900   -4.185700
C      -7.199400   -1.873700   -1.338300
H      -7.591400   -1.163500   -0.601800
H      -7.952600   -1.987200   -2.126100
H      -7.077600   -2.845300   -0.846800
C      -5.797100    0.423800   -2.881500
H      -6.161700    1.155100   -2.151700
H      -4.847000    0.791800   -3.284900
H      -6.518300    0.373700   -3.705400
102
C3N5_VH_ES
C      -0.087300   -1.694600   -3.215000
C       0.208700   -2.795500   -2.207300
C       0.399400   -4.117900   -2.601500
H       0.337000   -4.361400   -3.654800
C       0.665200   -5.084400   -1.631600
H       0.821200   -6.120000   -1.914800
C       0.726600   -4.697400   -0.292000
H       0.928200   -5.414600    0.495400
C       0.526800   -3.357800    0.030700
H       0.570600   -3.001800    1.053600
N       0.279200   -2.430700   -0.909300
O      -0.239600   -0.512600   -2.731100
O      -0.171100   -1.998400   -4.417700
C      -2.963600   -0.828500   -1.013900
H      -2.627300   -0.688100   -2.035600
C      -4.294100   -1.114700   -0.700500
C      -4.587500   -1.263500    0.667600
H      -5.601000   -1.485300    0.987800
C      -3.591700   -1.131700    1.630500
H      -3.827900   -1.249700    2.681400
C      -2.279300   -0.845700    1.239200
C      -1.117200   -0.690900    2.118300
C      -1.168600   -0.838900    3.511300
C      -0.020600   -0.697000    4.306900
C       1.189300   -0.397600    3.647300
C       1.255900   -0.244700    2.259600
H       2.208600   -0.013700    1.793000
C       0.110100   -0.387000    1.465200
C       2.946900   -0.638400   -1.061700
H       2.660700   -1.682500   -1.088200
C       4.285300   -0.263700   -1.241600
C       4.569200    1.146200   -1.164800
H       5.588400    1.502300   -1.281600
C       3.558700    2.048300   -0.945500
H       3.773400    3.110000   -0.889900
C       2.208300    1.608700   -0.788000
C       1.067100    2.408100   -0.596600
C       1.073700    3.839800   -0.525200
C      -0.093400    4.556500   -0.331500
C      -1.336700    3.839100   -0.191700
C      -1.372900    2.443600   -0.241300
H      -2.324300    1.934600   -0.113500
C      -0.214700    1.688900   -0.448900
Ir     -0.015200   -0.285500   -0.529200
N       1.946000    0.215800   -0.838200
N      -1.998400   -0.696400   -0.088400
H      -2.259700    4.391900   -0.038700
H       2.017700    4.366100   -0.628000
H      -2.119000   -1.071400    3.986000
H       2.101500   -0.280000    4.227000
Si     -0.131000   -0.911900    6.179500
Si     -0.095900    6.443500   -0.237600
C       1.659200    7.101200   -0.441500
H       1.656200    8.195700   -0.383800
H       2.322400    6.725600    0.345700
H       2.084500    6.817500   -1.410500
C      -0.793600    6.957000    1.441500
H      -0.841500    8.049300    1.521500
H      -1.805700    6.562700    1.585000
H      -0.165500    6.582100    2.257400
C      -1.207500    7.112400   -1.610800
H      -0.826200    6.826500   -2.597400
H      -2.227800    6.724100   -1.516500
H      -1.256800    8.206700   -1.567500
C       1.569100   -0.643800    6.950400
H       1.509900   -0.766100    8.038000
H       2.300600   -1.366100    6.571200
H       1.947900    0.364000    6.746400
C      -1.362400    0.345400    6.865900
H      -1.026800    1.369600    6.667600
H      -2.349400    0.219000    6.406400
H      -1.476900    0.227000    7.949700
C      -0.746900   -2.657500    6.558100
H      -0.851600   -2.807800    7.639000
H      -1.724400   -2.837300    6.096100
H      -0.048800   -3.410300    6.174800
Si      5.613800   -1.557200   -1.561900
Si     -5.579700   -1.271500   -2.085300
C       6.465800   -1.160500   -3.199700
H       6.907600   -0.157800   -3.180800
H       7.268800   -1.879300   -3.400400
H       5.753900   -1.201500   -4.031400
C       6.881800   -1.493700   -0.163600
H       7.329800   -0.496700   -0.084500
H       6.416100   -1.733500    0.798700
H       7.689100   -2.213600   -0.342200
C       4.800400   -3.258000   -1.636600
H       4.305900   -3.511700   -0.692200
H       4.053800   -3.312800   -2.436800
H       5.557700   -4.025500   -1.833000
C      -4.919200   -2.502900   -3.351200
H      -3.958200   -2.173200   -3.761800
H      -4.773300   -3.489900   -2.898600
H      -5.621600   -2.609900   -4.185700
C      -7.199400   -1.873700   -1.338300
H      -7.591400   -1.163500   -0.601800
H      -7.952600   -1.987200   -2.126100
H      -7.077600   -2.845300   -0.846800
C      -5.797100    0.423800   -2.881500
H      -6.161700    1.155100   -2.151700
H      -4.847000    0.791800   -3.284900
H      -6.518300    0.373700   -3.705400
66
C3N5_noMe_AH_GS
C      -0.103100   -1.692200   -3.208600
C       0.181200   -2.803800   -2.209500
C       0.331800   -4.129300   -2.610200
H       0.250100   -4.367100   -3.663500
C       0.580200   -5.106900   -1.646600
H       0.701300   -6.145800   -1.934800
C       0.669300   -4.726300   -0.306500
H       0.858900   -5.452000    0.476000
C       0.511300   -3.382900    0.023500
H       0.574800   -3.032000    1.047000
N       0.276900   -2.445400   -0.910200
O      -0.260100   -0.514100   -2.714200
O      -0.177500   -1.982200   -4.415100
C      -2.948900   -0.818100   -1.016500
H      -2.614400   -0.673900   -2.037500
C      -4.281400   -1.084100   -0.700100
C      -4.583400   -1.244800    0.666900
H      -5.601200   -1.452600    0.984700
C      -3.586800   -1.136400    1.627700
H      -3.825200   -1.257300    2.677500
C      -2.268700   -0.864100    1.238900
C      -1.113600   -0.706500    2.122700
C      -1.177800   -0.846700    3.518100
C      -0.036500   -0.683900    4.314700
C       1.176900   -0.371600    3.663000
C       1.249300   -0.231100    2.277000
H       2.204000    0.010800    1.820000
C       0.111900   -0.399400    1.469600
C       2.978600   -0.651600   -1.037900
H       2.693500   -1.696100   -1.021300
C       4.302200   -0.264100   -1.245500
C       4.558600    1.121000   -1.241500
H       5.566400    1.495700   -1.395100
C       3.525800    2.026100   -1.039800
H       3.727400    3.090300   -1.037000
C       2.218000    1.565200   -0.837200
C       1.036100    2.395600   -0.605200
C       1.069500    3.799100   -0.571600
C      -0.094200    4.544200   -0.338000
C      -1.297100    3.832400   -0.136700
C      -1.336300    2.438300   -0.169000
H      -2.284400    1.934800   -0.004400
C      -0.176800    1.682500   -0.409100
Ir     -0.002600   -0.321600   -0.527000
N       1.972200    0.220900   -0.839600
N      -1.981000   -0.713000   -0.087100
H      -2.220500    4.376900    0.051600
H       2.009800    4.320600   -0.728100
H      -2.125900   -1.087100    3.991600
H       2.083700   -0.234500    4.249000
Si     -0.124400   -0.875900    6.176400
Si     -0.047100    6.416400   -0.294300
Si      5.646400   -1.553200   -1.515500
Si     -5.581600   -1.215300   -2.054600
H       0.306600    0.369100    6.868600
H      -1.525400   -1.184900    6.563400
H       0.760700   -1.975600    6.648800
H      -4.924000   -0.953500   -3.357400
H      -6.182300   -2.573600   -2.055200
H      -6.660700   -0.222500   -1.820800
H       1.351800    6.869400   -0.509600
H      -0.912800    7.006100   -1.352100
H      -0.528700    6.938200    1.013900
H       6.695500   -1.422000   -0.472800
H       5.021300   -2.895800   -1.438200
H       6.276500   -1.364100   -2.846600
66
C3N5_noMe_AH_ES
C      -0.093600   -1.694900   -3.213300
C       0.169600   -2.805100   -2.207800
C       0.303700   -4.134300   -2.601500
H       0.224100   -4.376300   -3.654000
C       0.533700   -5.109900   -1.631400
H       0.642000   -6.151800   -1.913600
C       0.621200   -4.723900   -0.292900
H       0.797000   -5.448000    0.494300
C       0.480100   -3.376700    0.029200
H       0.544800   -3.022700    1.051600
N       0.263400   -2.441900   -0.910700
O      -0.224000   -0.510800   -2.724100
O      -0.175500   -1.989200   -4.417200
C      -2.958700   -0.817100   -1.011700
H      -2.630700   -0.681300   -2.036100
C      -4.288500   -1.085800   -0.685400
C      -4.582700   -1.228300    0.685200
H      -5.598300   -1.433900    1.011000
C      -3.581800   -1.106700    1.640400
H      -3.814800   -1.217400    2.692400
C      -2.267100   -0.836500    1.240400
C      -1.103300   -0.688500    2.116500
C      -1.156700   -0.831800    3.511400
C      -0.004300   -0.693300    4.297100
C       1.211100   -0.403600    3.639000
C       1.274800   -0.257100    2.253500
H       2.227800   -0.034100    1.784600
C       0.124100   -0.394400    1.462000
C       2.965800   -0.650100   -1.051500
H       2.688600   -1.698000   -1.070600
C       4.303800   -0.263200   -1.226300
C       4.584900    1.146900   -1.164400
H       5.602900    1.505700   -1.280300
C       3.567700    2.043300   -0.957100
H       3.777200    3.106100   -0.910100
C       2.221000    1.596900   -0.799900
C       1.077900    2.396700   -0.614400
C       1.085300    3.828000   -0.557800
C      -0.086200    4.539500   -0.367100
C      -1.329300    3.829800   -0.214600
C      -1.361200    2.434600   -0.252800
H      -2.311500    1.926400   -0.118600
C      -0.201700    1.680800   -0.457900
Ir     -0.003300   -0.293700   -0.531600
N       1.962600    0.203100   -0.840100
N      -1.989200   -0.694000   -0.087700
H      -2.251100    4.384600   -0.062600
H       2.025500    4.359500   -0.669700
H      -2.104000   -1.056500    3.993300
H       2.124800   -0.289900    4.218400
Si     -0.079400   -0.892100    6.161500
Si     -0.056600    6.416400   -0.303700
Si      5.633300   -1.544300   -1.514900
Si     -5.596700   -1.238900   -2.031500
H       0.377700    0.345800    6.848100
H      -1.481500   -1.181400    6.557100
H       0.795400   -2.007100    6.614300
H      -4.946400   -0.989400   -3.340100
H      -6.189300   -2.600100   -2.010000
H      -6.677300   -0.247400   -1.800800
H       1.338700    6.890500   -0.482800
H      -0.916900    6.985900   -1.375500
H      -0.581900    6.899500    1.001700
H       6.672800   -1.472600   -0.452600
H       5.004000   -2.888700   -1.506300
H       6.310200   -1.318300   -2.820500
102
C4N4_opt
C         -0.10681       -2.89651       -2.89670
C          0.10916       -3.69242       -1.61770
C          0.21761       -5.08142       -1.62653
H          0.15098       -5.60286       -2.57336
C          0.40723       -5.75667       -0.42068
H          0.49483       -6.83790       -0.40290
C          0.48166       -5.01801        0.76170
H          0.62647       -5.50044        1.72167
C          0.36744       -3.63188        0.69726
H          0.42213       -3.00805        1.58217
C         -2.97927       -1.22622       -1.15406
H         -2.62635       -1.49972       -2.14157
C         -4.32975       -1.14087       -0.84312
H         -5.05494       -1.36818       -1.61658
C         -4.73196       -0.74742        0.44587
C         -3.71482       -0.48114        1.37080
H         -3.96221       -0.17001        2.38025
C         -2.36458       -0.57708        1.01974
C         -1.22059       -0.27942        1.88435
C         -1.32237        0.05222        3.24464
C         -0.17289        0.33596        3.98297
H         -0.27330        0.59711        5.03271
C          1.10149        0.29034        3.38228
C          1.17988       -0.05047        2.02005
H          2.15573       -0.08402        1.54453
C          0.04770       -0.33823        1.24719
C          2.98676       -1.35702       -0.87823
H          2.66968       -2.38256       -0.73693
C          4.33036       -1.01141       -0.91989
H          5.07059       -1.79698       -0.81592
C          4.70536        0.33463       -1.07580
C          3.66746        1.26381       -1.21285
H          3.89235        2.31771       -1.33691
C          2.32416        0.87583       -1.16859
C          1.16806        1.77004       -1.26467
C          1.25793        3.15133       -1.50129
C          0.10005        3.92830       -1.54931
H          0.19060        4.99670       -1.72447
C         -1.16994        3.34445       -1.36691
C         -1.23386        1.95766       -1.14060
H         -2.20724        1.49884       -0.99133
C         -0.09373        1.14560       -1.08306
Ir        -0.00865       -0.83255       -0.69273
N          0.18859       -2.98707       -0.46802
N          2.00515       -0.44269       -0.98262
N         -2.02225       -0.94227       -0.25316
O         -0.21584       -1.62279       -2.75848
O         -0.17384       -3.51355       -3.97536
H          2.22377        3.62847       -1.64326
H         -2.29227        0.09383        3.73282
Si         2.70492        0.66023        4.30982
Si        -2.78214        4.32735       -1.40285
C         -3.73887        3.87360       -2.96845
H         -3.17114        4.13996       -3.86712
H         -3.93615        2.79591       -3.00053
H         -4.70176        4.39666       -3.00449
C         -3.80857        3.84024        0.10740
H         -4.01119        2.76364        0.11770
H         -3.28441        4.09098        1.03660
H         -4.77259        4.36214        0.10827
C         -2.41443        6.17742       -1.37976
H         -1.83352        6.48101       -2.25797
H         -3.34941        6.74941       -1.38271
H         -1.84888        6.45904       -0.48440
C          3.73119        1.85656        3.26787
H          3.94524        1.43661        2.27889
H          3.20163        2.80473        3.12131
H          4.68958        2.07285        3.75393
C          2.32004        1.41395        5.99530
H          1.73901        0.72513        6.61884
H          3.24980        1.64436        6.52801
H          1.74942        2.34393        5.89374
C          3.66659       -0.95320        4.52078
H          3.09669       -1.67537        5.11629
H          3.87410       -1.40792        3.54529
H          4.62460       -0.77582        5.02348
Si         6.51684        0.90739       -1.05452
Si        -6.55542       -0.52471        0.93208
C          6.85116        1.86140       -2.64549
H          6.18351        2.72525       -2.73760
H          7.88323        2.22999       -2.65955
H          6.70437        1.22326       -3.52374
C          6.73189        2.03221        0.44358
H          6.04750        2.88635        0.39508
H          6.52749        1.48972        1.37277
H          7.75607        2.41964        0.49068
C          7.63491       -0.60148       -0.92552
H          7.49501       -1.27898       -1.77509
H          8.68455       -0.28680       -0.91630
H          7.44609       -1.16302       -0.00384
C         -7.64337       -1.01274       -0.52427
H         -7.48841       -2.05951       -0.80834
H         -8.69909       -0.89016       -0.25723
H         -7.44525       -0.38622       -1.40092
C         -6.80082        1.29122        1.37663
H         -6.14021        1.58787        2.19885
H         -6.58223        1.93704        0.51958
H         -7.83518        1.47450        1.68929
C         -6.90013       -1.61827        2.42840
H         -7.93743       -1.49599        2.76051
H         -6.74107       -2.67496        2.18709
H         -6.24468       -1.35856        3.26706
102
C4N4_opt_triplet
C         -0.32405       -2.79904       -3.06250
C         -0.04133       -3.63053       -1.82276
C          0.04807       -5.01956       -1.87235
H         -0.08550       -5.51723       -2.82479
C          0.30599       -5.72456       -0.69664
H          0.38128       -6.80673       -0.70904
C          0.46535       -5.01498        0.49468
H          0.66633       -5.52102        1.43197
C          0.36369       -3.62650        0.46985
H          0.48452       -3.02744        1.36484
C         -3.09810       -1.16354       -1.04403
H         -2.83946       -1.38670       -2.07277
C         -4.41336       -1.11228       -0.60099
H         -5.20750       -1.31436       -1.31095
C         -4.69280       -0.77805        0.73593
C         -3.59453       -0.54386        1.57350
H         -3.74745       -0.28702        2.61630
C         -2.28455       -0.60851        1.09031
C         -1.06255       -0.36879        1.86548
C         -1.03020       -0.10904        3.24327
C          0.19093        0.11597        3.88438
H          0.18940        0.32051        4.95129
C          1.40844        0.08329        3.17468
C          1.35752       -0.18698        1.79713
H          2.28105       -0.21552        1.22870
C          0.14977       -0.40303        1.12541
C          2.90812       -1.30584       -1.17443
H          2.60746       -2.34740       -1.15660
C          4.23969       -0.94598       -1.10771
H          4.98528       -1.73318       -1.06318
C          4.61810        0.44424       -1.05386
C          3.58819        1.36396       -1.16117
H          3.80188        2.42769       -1.12449
C          2.23138        0.97309       -1.26737
C          1.10472        1.83077       -1.32752
C          1.14113        3.24776       -1.44850
C         -0.03452        3.97448       -1.44629
H          0.03278        5.05607       -1.54508
C         -1.32915        3.36631       -1.31522
C         -1.36027        1.97233       -1.19162
H         -2.31753        1.47750       -1.07040
C         -0.19963        1.18185       -1.19067
Ir        -0.07741       -0.75533       -0.82579
N          0.11784       -2.95387       -0.66642
N          1.90780       -0.40267       -1.22010
N         -2.06518       -0.90147       -0.22692
O         -0.38967       -1.52657       -2.87728
O         -0.47831       -3.37751       -4.15061
H          2.09063        3.76560       -1.54652
H         -1.94837       -0.07558        3.82240
Si         3.10553        0.42197        3.93755
Si        -2.90499        4.38631       -1.25123
C         -3.19043        5.24575       -2.91179
H         -2.34211        5.89053       -3.16932
H         -3.31260        4.51168       -3.71624
H         -4.09133        5.87003       -2.87839
C         -4.35795        3.24687       -0.85486
H         -4.50607        2.49224       -1.63539
H         -4.20658        2.72191        0.09470
H         -5.28309        3.82901       -0.77288
C         -2.73919        5.70426        0.09510
H         -1.87755        6.35515       -0.09303
H         -3.63515        6.33511        0.13380
H         -2.60411        5.24213        1.07956
C          3.86560        1.88481        3.01450
H          3.93830        1.67230        1.94202
H          3.25581        2.78678        3.13879
H          4.87431        2.10066        3.38534
C          2.92631        0.80694        5.77370
H          2.47991       -0.03404        6.31627
H          3.90893        1.00816        6.21541
H          2.29763        1.68960        5.93639
C          4.18868       -1.10311        3.67630
H          3.76684       -1.97763        4.18417
H          4.27622       -1.33837        2.60967
H          5.19883       -0.93434        4.06678
Si         6.40167        0.94922       -0.74193
Si        -6.46592       -0.59353        1.39885
C          6.51276        2.82869       -0.62846
H          5.89632        3.21537        0.19070
H          7.54923        3.13146       -0.44051
H          6.18682        3.30898       -1.55788
C          6.96016        0.16661        0.88571
H          6.35066        0.52633        1.72121
H          6.86722       -0.92479        0.84838
H          8.00843        0.40921        1.09604
C          7.49481        0.30844       -2.14376
H          7.20982        0.75930       -3.10100
H          8.54842        0.54519       -1.95451
H          7.40684       -0.77956       -2.24331
C         -7.67865       -1.05071        0.03467
H         -7.53640       -2.08420       -0.29999
H         -8.70579       -0.95607        0.40460
H         -7.57392       -0.39070       -0.83346
C         -6.68298        1.20535        1.91858
H         -5.95197        1.48457        2.68546
H         -6.54963        1.87676        1.06374
H         -7.68558        1.36768        2.33040
C         -6.65184       -1.73947        2.88354
H         -7.65216       -1.63981        3.32003
H         -6.50967       -2.78557        2.59104
H         -5.91891       -1.50144        3.66230
102
C4N4_VH_GS
C      -0.321800   -2.802000   -3.085100
C      -0.041600   -3.641300   -1.847600
C       0.041800   -5.030700   -1.904900
H      -0.094500   -5.522100   -2.860200
C       0.297100   -5.744400   -0.733900
H       0.367300   -6.826900   -0.753400
C       0.460500   -5.043600    0.462200
H       0.659600   -5.556900    1.396000
C       0.365200   -3.654600    0.445900
H       0.488500   -3.060100    1.343900
N       0.121800   -2.973600   -0.686000
O      -0.389300   -1.530800   -2.899000
O      -0.472200   -3.381100   -4.174800
C      -3.085600   -1.208900   -1.048200
H      -2.820000   -1.446500   -2.071800
C      -4.403600   -1.155400   -0.614400
H      -5.192600   -1.371600   -1.325900
C      -4.692400   -0.802300    0.715900
C      -3.600200   -0.549100    1.555200
H      -3.760500   -0.274900    2.592600
C      -2.286300   -0.615900    1.081800
C      -1.070900   -0.355000    1.859300
C      -1.049900   -0.072400    3.233900
C       0.163800    0.172700    3.879900
H       0.154900    0.397200    4.942800
C       1.384400    0.134400    3.176100
C       1.343100   -0.160900    1.802800
H       2.272700   -0.193600    1.243900
C       0.143200   -0.397300    1.124100
C       2.901800   -1.324800   -1.195300
H       2.604500   -2.367200   -1.181500
C       4.240100   -0.962300   -1.147000
H       4.985200   -1.750600   -1.123500
C       4.621300    0.426000   -1.078300
C       3.595000    1.346900   -1.164000
H       3.809000    2.409800   -1.119900
C       2.230400    0.956300   -1.256600
C       1.110900    1.812000   -1.305800
C       1.158900    3.236000   -1.425000
C      -0.007700    3.967500   -1.408200
H       0.061900    5.049100   -1.503700
C      -1.307800    3.361300   -1.264700
C      -1.348900    1.963200   -1.147900
H      -2.310500    1.478600   -1.016900
C      -0.201900    1.163200   -1.165100
Ir     -0.073700   -0.787700   -0.825100
N       1.905300   -0.426200   -1.208400
N      -2.057500   -0.931900   -0.228900
H       2.112100    3.744600   -1.533800
H      -1.973000   -0.036200    3.805400
Si      3.074400    0.494800    3.942100
Si     -2.874500    4.393000   -1.176500
C      -3.169800    5.263500   -2.829800
H      -2.318400    5.901600   -3.093600
H      -3.308000    4.534700   -3.636400
H      -4.064400    5.895800   -2.782900
C      -4.333400    3.265300   -0.769500
H      -4.496900    2.515800   -1.551900
H      -4.176100    2.734300    0.175600
H      -5.252200    3.855400   -0.674400
C      -2.680800    5.702700    0.174300
H      -1.817000    6.348300   -0.021900
H      -3.571600    6.339700    0.227800
H      -2.536300    5.234600    1.154600
C       3.852500    1.921000    2.976600
H       3.934600    1.672100    1.912700
H       3.246900    2.830200    3.063400
H       4.858800    2.143900    3.349800
C       2.881600    0.947000    5.761800
H       2.428700    0.127400    6.331100
H       3.860900    1.162400    6.204200
H       2.253200    1.836000    5.886800
C       4.158400   -1.040400    3.748500
H       3.731200   -1.894800    4.285300
H       4.254100   -1.316100    2.692200
H       5.165600   -0.858200    4.140700
Si      6.411600    0.924200   -0.770900
Si     -6.469200   -0.619800    1.367800
C       6.525100    2.802500   -0.660900
H       5.911200    3.191400    0.159100
H       7.562400    3.103600   -0.475300
H       6.198400    3.281700   -1.590600
C       6.955800    0.138700    0.858900
H       6.341800    0.500500    1.690300
H       6.860000   -0.952400    0.820300
H       8.003200    0.378200    1.076200
C       7.491900    0.273000   -2.176000
H       7.203300    0.721700   -3.133100
H       8.547100    0.507100   -1.993200
H       7.400100   -0.815000   -2.270900
C      -7.674000   -1.090800    0.001100
H      -7.526700   -2.126200   -0.325500
H      -8.703300   -0.997100    0.365200
H      -7.567100   -0.436900   -0.871400
C      -6.698200    1.181000    1.876000
H      -5.971800    1.468700    2.644200
H      -6.564700    1.848300    1.018100
H      -7.703300    1.340400    2.282800
C      -6.659500   -1.756800    2.859100
H      -7.662600   -1.658600    3.289400
H      -6.511100   -2.804200    2.574400
H      -5.931800   -1.510500    3.640300
102
C4N4_VH_ES
C      -0.321800   -2.802000   -3.085100
C      -0.041600   -3.641300   -1.847600
C       0.041800   -5.030700   -1.904900
H      -0.094500   -5.522100   -2.860200
C       0.297100   -5.744400   -0.733900
H       0.367300   -6.826900   -0.753400
C       0.460500   -5.043600    0.462200
H       0.659600   -5.556900    1.396000
C       0.365200   -3.654600    0.445900
H       0.488500   -3.060100    1.343900
N       0.121800   -2.973600   -0.686000
O      -0.389300   -1.530800   -2.899000
O      -0.472200   -3.381100   -4.174800
C      -3.085600   -1.208900   -1.048200
H      -2.820000   -1.446500   -2.071800
C      -4.403600   -1.155400   -0.614400
H      -5.192600   -1.371600   -1.325900
C      -4.692400   -0.802300    0.715900
C      -3.600200   -0.549100    1.555200
H      -3.760500   -0.274900    2.592600
C      -2.286300   -0.615900    1.081800
C      -1.070900   -0.355000    1.859300
C      -1.049900   -0.072400    3.233900
C       0.163800    0.172700    3.879900
H       0.154900    0.397200    4.942800
C       1.384400    0.134400    3.176100
C       1.343100   -0.160900    1.802800
H       2.272700   -0.193600    1.243900
C       0.143200   -0.397300    1.124100
C       2.901800   -1.324800   -1.195300
H       2.604500   -2.367200   -1.181500
C       4.240100   -0.962300   -1.147000
H       4.985200   -1.750600   -1.123500
C       4.621300    0.426000   -1.078300
C       3.595000    1.346900   -1.164000
H       3.809000    2.409800   -1.119900
C       2.230400    0.956300   -1.256600
C       1.110900    1.812000   -1.305800
C       1.158900    3.236000   -1.425000
C      -0.007700    3.967500   -1.408200
H       0.061900    5.049100   -1.503700
C      -1.307800    3.361300   -1.264700
C      -1.348900    1.963200   -1.147900
H      -2.310500    1.478600   -1.016900
C      -0.201900    1.163200   -1.165100
Ir     -0.073700   -0.787700   -0.825100
N       1.905300   -0.426200   -1.208400
N      -2.057500   -0.931900   -0.228900
H       2.112100    3.744600   -1.533800
H      -1.973000   -0.036200    3.805400
Si      3.074400    0.494800    3.942100
Si     -2.874500    4.393000   -1.176500
C      -3.169800    5.263500   -2.829800
H      -2.318400    5.901600   -3.093600
H      -3.308000    4.534700   -3.636400
H      -4.064400    5.895800   -2.782900
C      -4.333400    3.265300   -0.769500
H      -4.496900    2.515800   -1.551900
H      -4.176100    2.734300    0.175600
H      -5.252200    3.855400   -0.674400
C      -2.680800    5.702700    0.174300
H      -1.817000    6.348300   -0.021900
H      -3.571600    6.339700    0.227800
H      -2.536300    5.234600    1.154600
C       3.852500    1.921000    2.976600
H       3.934600    1.672100    1.912700
H       3.246900    2.830200    3.063400
H       4.858800    2.143900    3.349800
C       2.881600    0.947000    5.761800
H       2.428700    0.127400    6.331100
H       3.860900    1.162400    6.204200
H       2.253200    1.836000    5.886800
C       4.158400   -1.040400    3.748500
H       3.731200   -1.894800    4.285300
H       4.254100   -1.316100    2.692200
H       5.165600   -0.858200    4.140700
Si      6.411600    0.924200   -0.770900
Si     -6.469200   -0.619800    1.367800
C       6.525100    2.802500   -0.660900
H       5.911200    3.191400    0.159100
H       7.562400    3.103600   -0.475300
H       6.198400    3.281700   -1.590600
C       6.955800    0.138700    0.858900
H       6.341800    0.500500    1.690300
H       6.860000   -0.952400    0.820300
H       8.003200    0.378200    1.076200
C       7.491900    0.273000   -2.176000
H       7.203300    0.721700   -3.133100
H       8.547100    0.507100   -1.993200
H       7.400100   -0.815000   -2.270900
C      -7.674000   -1.090800    0.001100
H      -7.526700   -2.126200   -0.325500
H      -8.703300   -0.997100    0.365200
H      -7.567100   -0.436900   -0.871400
C      -6.698200    1.181000    1.876000
H      -5.971800    1.468700    2.644200
H      -6.564700    1.848300    1.018100
H      -7.703300    1.340400    2.282800
C      -6.659500   -1.756800    2.859100
H      -7.662600   -1.658600    3.289400
H      -6.511100   -2.804200    2.574400
H      -5.931800   -1.510500    3.640300
66
C4N4_noMe_AH_GS
C      -0.168200   -2.617900   -2.962600
C       0.037500   -3.494600   -1.735900
C       0.114200   -4.882200   -1.830400
H       0.031200   -5.342900   -2.806900
C       0.292900   -5.633900   -0.668900
H       0.355700   -6.715900   -0.717700
C       0.388800   -4.971100    0.555900
H       0.526300   -5.514600    1.483700
C       0.305800   -3.581500    0.577300
H       0.377500   -3.015800    1.499100
N       0.137800   -2.863100   -0.545600
O      -0.262200   -1.352900   -2.744700
O      -0.244000   -3.164400   -4.076700
C      -2.987500   -1.108100   -1.096200
H      -2.647700   -1.231400   -2.117600
C      -4.325700   -1.190300   -0.742000
H      -5.057700   -1.389500   -1.517600
C      -4.704500   -1.011900    0.602100
C      -3.687600   -0.756800    1.527000
H      -3.927100   -0.609200    2.573800
C      -2.347800   -0.678500    1.125400
C      -1.198900   -0.400200    1.988900
C      -1.290400   -0.213200    3.377800
C      -0.143600    0.047500    4.122800
H      -0.231800    0.184900    5.197200
C       1.117000    0.129500    3.494800
C       1.192100   -0.064200    2.104400
H       2.160500   -0.007300    1.615400
C       0.055900   -0.333400    1.325300
C       2.945700   -1.291600   -0.979000
H       2.617300   -2.298900   -0.758200
C       4.280700   -0.999400   -1.211200
H       5.003700   -1.807300   -1.171400
C       4.666500    0.325300   -1.488100
C       3.656900    1.291200   -1.516100
H       3.900200    2.326700   -1.723900
C       2.319200    0.951500   -1.273300
C       1.187300    1.880000   -1.260800
C       1.303800    3.256400   -1.518200
C       0.175900    4.070900   -1.472200
H       0.283100    5.133200   -1.675600
C      -1.089500    3.527500   -1.165900
C      -1.187400    2.147600   -0.916100
H      -2.160000    1.724600   -0.680400
C      -0.071400    1.297000   -0.960800
Ir     -0.021300   -0.695700   -0.644600
N       1.986600   -0.346300   -1.005000
N      -2.025300   -0.858800   -0.188500
H       2.267100    3.698600   -1.754500
H      -2.249700   -0.273100    3.883500
Si      2.667900    0.516800    4.481400
Si     -2.614300    4.619100   -1.063000
Si      6.470700    0.785800   -1.804400
Si     -6.512900   -1.105300    1.140000
H      -2.702900    5.515300   -2.246900
H      -3.825600    3.761300   -1.001100
H      -2.580600    5.480400    0.151100
H       6.977800    0.039600   -2.983000
H       6.545000    2.245400   -2.052200
H       7.290800    0.425200   -0.620800
H       3.863500    0.154800    3.677200
H       2.746700    1.965000    4.817400
H       2.677400   -0.245400    5.758200
H      -6.577500   -0.886000    2.604700
H      -7.298200   -0.063900    0.431500
H      -7.067000   -2.438900    0.797000
66
C4N4_noMe_AH_ES
C      -0.178400   -2.623700   -2.958500
C       0.011300   -3.489800   -1.723000
C       0.071000   -4.878900   -1.802800
H      -0.015600   -5.349100   -2.774500
C       0.238200   -5.619400   -0.632500
H       0.287900   -6.702500   -0.669100
C       0.340000   -4.944500    0.585000
H       0.469700   -5.479000    1.519000
C       0.274000   -3.553700    0.590700
H       0.352500   -2.980600    1.507200
N       0.116400   -2.847000   -0.540500
O      -0.240200   -1.354200   -2.751700
O      -0.269700   -3.177900   -4.066100
C      -3.009900   -1.098700   -1.077200
H      -2.685400   -1.227600   -2.102900
C      -4.342100   -1.188900   -0.701400
H      -5.084100   -1.403000   -1.463400
C      -4.702100   -0.995200    0.645500
C      -3.673800   -0.724700    1.553600
H      -3.899200   -0.569700    2.602300
C      -2.341200   -0.644400    1.130600
C      -1.177800   -0.380200    1.981400
C      -1.248200   -0.198300    3.371200
C      -0.085500    0.030600    4.103000
H      -0.161400    0.169100    5.178000
C       1.172900    0.082900    3.466900
C       1.228000   -0.093800    2.074100
H       2.187900   -0.049600    1.568800
C       0.073900   -0.323700    1.311800
C       2.932500   -1.282400   -1.015900
H       2.613300   -2.302100   -0.836200
C       4.273000   -0.980400   -1.211200
H       4.993400   -1.790900   -1.191500
C       4.683900    0.382500   -1.424200
C       3.685600    1.338600   -1.440400
H       3.933100    2.383200   -1.598400
C       2.317300    1.001600   -1.251900
C       1.221400    1.888800   -1.276100
C       1.306600    3.296400   -1.507100
C       0.166400    4.065400   -1.503100
H       0.262300    5.133000   -1.687300
C      -1.142600    3.509900   -1.261400
C      -1.225300    2.129200   -1.019300
H      -2.197500    1.689500   -0.816300
C      -0.102300    1.293500   -1.023300
Ir     -0.028000   -0.653900   -0.660400
N       1.967800   -0.351300   -1.018700
N      -2.039200   -0.828500   -0.186600
H       2.267800    3.766100   -1.690000
H      -2.202000   -0.234900    3.888400
Si      2.750300    0.361100    4.451400
Si     -2.667800    4.582900   -1.256600
Si      6.483000    0.842900   -1.661700
Si     -6.503600   -1.090900    1.210300
H      -2.892500    5.233600   -2.579200
H      -3.847700    3.740600   -0.930000
H      -2.561900    5.680200   -0.253200
H       7.056800    0.135800   -2.838300
H       6.574800    2.310100   -1.867300
H       7.286900    0.455100   -0.470900
H       3.854700    0.687400    3.514100
H       2.568700    1.474100    5.420000
H       3.120200   -0.857800    5.221100
H      -6.545200   -0.868700    2.675000
H      -7.297900   -0.051300    0.509900
H      -7.056700   -2.426700    0.875900
102
C4N5_opt
C         -0.32200       -3.20140       -1.48540
C          0.51390       -3.42964       -0.23391
C          1.00868       -4.68953        0.09636
H          0.78841       -5.52276       -0.55937
C          1.77206       -4.83926        1.25422
H          2.17241       -5.80966        1.52836
C          2.01204       -3.71983        2.05291
H          2.59904       -3.78879        2.96168
C          1.48573       -2.49096        1.66452
H          1.64700       -1.58841        2.24283
C         -2.84716       -1.30416        0.59952
H         -2.77978       -1.78796       -0.36785
C         -4.01320       -1.32654        1.36444
C         -3.95626       -0.65207        2.60058
H         -4.82627       -0.62703        3.25099
C         -2.79963        0.00523        3.00182
H         -2.76891        0.53578        3.94630
C         -1.67536        0.00895        2.16640
C         -0.41311        0.70911        2.40478
C         -0.09789        1.39000        3.59160
C          1.13956        2.01982        3.72834
H          1.37025        2.53117        4.65864
C          2.08338        1.99206        2.68158
C          1.74161        1.31529        1.49712
H          2.46106        1.28734        0.68346
C          0.51668        0.65629        1.32982
C          2.78486       -0.62694       -1.28968
H          2.80258       -1.48047       -0.62545
C          3.92800       -0.21918       -1.97442
C          3.77910        0.90626       -2.80896
H          4.62509        1.28557       -3.37551
C          2.55594        1.55751       -2.90964
H          2.45092        2.43056       -3.54286
C          1.45718        1.10492       -2.16664
C          0.13299        1.72461       -2.11126
C         -0.25645        2.82333       -2.89469
C         -1.54156        3.35110       -2.76695
H         -1.82791        4.19597       -3.38708
C         -2.46024        2.80039       -1.85051
C         -2.04428        1.70528       -1.07196
H         -2.74402        1.27571       -0.36007
C         -0.76848        1.13739       -1.18247
Ir        -0.05252       -0.47869       -0.21585
N          0.75859       -2.35129        0.54279
N          1.59728        0.00308       -1.37017
N         -1.72458       -0.66462        0.97925
O         -0.71112       -1.99397       -1.69501
O         -0.57985       -4.17844       -2.21157
H          0.43226        3.26615       -3.60909
H         -0.80715        1.42328        4.41420
Si         3.79145        2.79127        2.78683
Si        -4.22023        3.44296       -1.61618
C         -5.41047        1.99651       -1.86857
H         -5.34803        1.60925       -2.89178
H         -5.17018        1.17502       -1.18449
H         -6.44662        2.30091       -1.68048
C         -4.39631        4.08010        0.15428
H         -4.16117        3.28819        0.87466
H         -3.71496        4.91810        0.33978
H         -5.41980        4.42190        0.34789
C         -4.58340        4.82268       -2.84942
H         -4.48115        4.47077       -3.88216
H         -5.60828        5.18824       -2.71796
H         -3.90401        5.67125       -2.71052
C          3.90831        4.13912        1.46807
H          3.72299        3.72192        0.47165
H          3.16916        4.92816        1.64650
H          4.90411        4.59752        1.46399
C          4.06757        3.52288        4.50263
H          3.99914        2.75345        5.27988
H          5.06342        3.97648        4.56463
H          3.32979        4.30105        4.72840
C          5.07901        1.45712        2.41869
H          5.05053        0.66324        3.17360
H          4.89039        0.99791        1.44194
H          6.09080        1.87855        2.40381
Si         5.57577       -1.12079       -1.73290
Si        -5.58686       -2.17835        0.74350
C          6.88319        0.16526       -1.29490
H          7.86049       -0.31278       -1.16208
H          6.98146        0.91657       -2.08643
H          6.62754        0.68334       -0.36441
C          6.03381       -1.99555       -3.33893
H          6.11918       -1.28020       -4.16459
H          6.99560       -2.51123       -3.23641
H          5.27498       -2.73793       -3.60980
C          5.36728       -2.36186       -0.32984
H          5.06761       -1.86571        0.59996
H          4.61576       -3.12280       -0.56767
H          6.31614       -2.87778       -0.14445
C         -5.32355       -2.69490       -1.04832
H         -5.09351       -1.83107       -1.68179
H         -4.50694       -3.41849       -1.14716
H         -6.23409       -3.16437       -1.43752
C         -5.93054       -3.67954        1.83190
H         -6.04974       -3.38486        2.88067
H         -6.85121       -4.18264        1.51460
H         -5.10873       -4.40170        1.77301
C         -7.00465       -0.94211        0.87783
H         -7.94308       -1.39972        0.54425
H         -7.14346       -0.60669        1.91171
H         -6.81612       -0.05995        0.25667
102
C4N5_opt_triplet
C         -0.38720       -2.91836       -1.96614
C          0.46127       -3.33615       -0.77717
C          0.94974       -4.63381       -0.64461
H          0.71827       -5.35852       -1.41530
C          1.72114       -4.95762        0.47139
H          2.11743       -5.95991        0.59498
C          1.97454       -3.97086        1.42524
H          2.56787       -4.17682        2.30867
C          1.45446       -2.69467        1.22800
H          1.63065       -1.89141        1.93346
C         -2.87440       -1.34751        0.49377
H         -2.86274       -1.67693       -0.53878
C         -3.99526       -1.49887        1.31167
C         -3.86969       -1.01489        2.62826
H         -4.70311       -1.09186        3.32088
C         -2.69015       -0.42123        3.06373
H         -2.60528       -0.04572        4.07658
C         -1.61492       -0.28743        2.17834
C         -0.32085        0.33679        2.46691
C          0.07200        0.80617        3.72835
C          1.34734        1.34791        3.90606
H          1.63319        1.69191        4.89607
C          2.26000        1.44365        2.83511
C          1.83963        0.99177        1.57362
H          2.52050        1.05996        0.73298
C          0.57121        0.43680        1.36402
C          2.73287       -0.39310       -1.42938
H          2.75664       -1.35634       -0.93438
C          3.88939        0.14895       -1.98378
C          3.74899        1.43771       -2.61034
H          4.60997        1.91818       -3.06640
C          2.53316        2.07923       -2.62079
H          2.43444        3.05858       -3.07768
C          1.39524        1.49165       -2.00387
C          0.11061        2.06295       -1.85302
C         -0.31323        3.31594       -2.38077
C         -1.60728        3.75499       -2.17217
H         -1.89829        4.70930       -2.60699
C         -2.57609        3.01072       -1.41640
C         -2.14446        1.79491       -0.86788
H         -2.83884        1.21380       -0.27127
C         -0.84740        1.29351       -1.05205
Ir        -0.10044       -0.38137       -0.32452
N          0.71894       -2.38691        0.14656
N          1.53644        0.21569       -1.42138
N         -1.73712       -0.75931        0.90387
O         -0.76023       -1.68629       -1.98185
O         -0.67193       -3.76724       -2.82671
H          0.37186        3.92664       -2.96135
H         -0.60201        0.74230        4.57752
Si         4.03798        2.06377        3.02049
Si        -4.32741        3.63103       -1.15711
C         -5.33311        2.28230       -0.29818
H         -5.35602        1.36445       -0.89610
H         -4.92060        2.03106        0.68534
H         -6.36734        2.61455       -0.15182
C         -4.30883        5.19498       -0.09208
H         -3.88834        4.98710        0.89844
H         -3.70035        5.97844       -0.55870
H         -5.32289        5.58996        0.04278
C         -5.10861        4.04661       -2.82891
H         -5.16982        3.15582       -3.46425
H         -6.12265        4.44225       -2.69658
H         -4.52056        4.80192       -3.36301
C          4.48635        3.06750        1.48562
H          4.41171        2.46387        0.57447
H          3.82388        3.93297        1.37304
H          5.51685        3.43398        1.55800
C          4.19465        3.11608        4.57666
H          3.95424        2.53941        5.47682
H          5.22091        3.48618        4.68171
H          3.52446        3.98210        4.53816
C          5.16676        0.55222        3.13143
H          4.92985       -0.04980        4.01592
H          5.04526       -0.08378        2.24730
H          6.21963        0.85121        3.19275
Si         5.54139       -0.72267       -1.81051
Si        -5.59932       -2.27327        0.66116
C          6.71941        0.40567       -0.85500
H          7.70934       -0.05575       -0.75941
H          6.84316        1.36708       -1.36653
H          6.33748        0.60761        0.15134
C          6.26663       -1.06886       -3.52041
H          6.37587       -0.14178       -4.09491
H          7.25665       -1.53237       -3.43678
H          5.61923       -1.74486       -4.09019
C          5.28908       -2.33844       -0.86721
H          4.88140       -2.15995        0.13411
H          4.60686       -3.01357       -1.39602
H          6.24775       -2.85652       -0.74982
C         -5.45284       -2.47212       -1.20559
H         -5.26973       -1.51030       -1.69720
H         -4.64202       -3.15623       -1.47909
H         -6.38528       -2.88339       -1.60848
C         -5.83589       -3.94657        1.49714
H         -5.88640       -3.83793        2.58636
H         -6.76699       -4.41625        1.15976
H         -5.00700       -4.62278        1.26062
C         -7.01781       -1.11408        1.10361
H         -7.96967       -1.52415        0.74721
H         -7.09661       -0.97718        2.18788
H         -6.87514       -0.12967        0.64598
102
C4N5_VH_GS
C      -0.393600   -2.937900   -1.972100
C       0.454200   -3.357400   -0.780700
C       0.934600   -4.658100   -0.645600
H       0.697400   -5.382900   -1.414500
C       1.705100   -4.985500    0.470100
H       2.094300   -5.990400    0.594800
C       1.966900   -3.999000    1.422100
H       2.559900   -4.208000    2.305200
C       1.455200   -2.719800    1.223100
H       1.636300   -1.915200    1.926300
N       0.720400   -2.408800    0.142100
O      -0.765400   -1.706800   -1.993900
O      -0.676700   -3.792000   -2.829900
C      -2.862000   -1.375300    0.495600
H      -2.840700   -1.719700   -0.531800
C      -3.990700   -1.513200    1.304400
C      -3.877700   -1.008800    2.614900
H      -4.717800   -1.074500    3.300500
C      -2.702800   -0.407500    3.051200
H      -2.628100   -0.014200    4.058200
C      -1.618600   -0.286000    2.174200
C      -0.330800    0.349500    2.462900
C       0.050100    0.836400    3.722500
C       1.319800    1.388400    3.904000
H       1.597300    1.747000    4.891200
C       2.237100    1.475100    2.836500
C       1.827400    1.004800    1.577400
H       2.516400    1.068000    0.742500
C       0.565500    0.437600    1.363100
C       2.727800   -0.418100   -1.435700
H       2.755200   -1.384100   -0.946600
C       3.886400    0.126900   -1.998900
C       3.746700    1.415500   -2.623000
H       4.606100    1.891300   -3.086000
C       2.534600    2.060700   -2.623800
H       2.433600    3.039100   -3.081200
C       1.397500    1.474600   -1.993400
C       0.121500    2.049500   -1.834100
C      -0.294500    3.310900   -2.364600
C      -1.580100    3.757300   -2.151800
H      -1.869100    4.713500   -2.583300
C      -2.552500    3.013600   -1.389200
C      -2.128200    1.792900   -0.840000
H      -2.827300    1.220200   -0.240300
C      -0.841800    1.278100   -1.027100
Ir     -0.093000   -0.412700   -0.319000
N       1.538900    0.193400   -1.410700
N      -1.727600   -0.781100    0.906800
H       0.394400    3.913900   -2.948500
H      -0.630500    0.777700    4.567100
Si      4.010200    2.104700    3.024300
Si     -4.299300    3.645100   -1.126100
C      -5.314500    2.303200   -0.268100
H      -5.342900    1.385600   -0.866200
H      -4.904000    2.049000    0.715500
H      -6.346600    2.642300   -0.122300
C      -4.266200    5.207900   -0.059600
H      -3.845700    4.995900    0.929900
H      -3.652900    5.987300   -0.526600
H      -5.277200    5.610100    0.077200
C      -5.077900    4.068400   -2.797300
H      -5.144800    3.179100   -3.434100
H      -6.089500    4.469700   -2.663700
H      -4.485700    4.821100   -3.330200
C       4.459000    3.113700    1.492300
H       4.392000    2.510300    0.580400
H       3.791400    3.974900    1.377400
H       5.486800    3.486800    1.569300
C       4.162600    3.156000    4.582000
H       3.923700    2.577200    5.481200
H       5.187400    3.530000    4.688100
H       3.489100    4.019500    4.544400
C       5.149900    0.600600    3.133000
H       4.918000   -0.003800    4.017300
H       5.031200   -0.035800    2.248700
H       6.201000    0.906100    3.193300
Si      5.544500   -0.743800   -1.830400
Si     -5.589500   -2.291700    0.648100
C       6.710000    0.395500   -0.875000
H       7.700700   -0.062200   -0.770700
H       6.833400    1.354300   -1.391300
H       6.320600    0.601000    0.127700
C       6.256600   -1.080800   -3.546100
H       6.361500   -0.151400   -4.117400
H       7.247300   -1.543700   -3.469600
H       5.606300   -1.755600   -4.113800
C       5.293600   -2.358400   -0.887400
H       4.889700   -2.179200    0.115300
H       4.609600   -3.033200   -1.414300
H       6.252400   -2.876700   -0.773200
C      -5.434600   -2.492800   -1.217900
H      -5.250300   -1.530700   -1.708800
H      -4.621400   -3.175700   -1.487500
H      -6.364500   -2.905600   -1.625000
C      -5.830800   -3.964400    1.484200
H      -5.886700   -3.854600    2.573100
H      -6.760200   -4.434600    1.142700
H      -5.000700   -4.640900    1.252600
C      -7.012600   -1.133800    1.080200
H      -7.961700   -1.544800    0.717600
H      -7.099100   -0.996100    2.163800
H      -6.867700   -0.149400    0.623000
102
C4N5_VH_ES
C      -0.393600   -2.937900   -1.972100
C       0.454200   -3.357400   -0.780700
C       0.934600   -4.658100   -0.645600
H       0.697400   -5.382900   -1.414500
C       1.705100   -4.985500    0.470100
H       2.094300   -5.990400    0.594800
C       1.966900   -3.999000    1.422100
H       2.559900   -4.208000    2.305200
C       1.455200   -2.719800    1.223100
H       1.636300   -1.915200    1.926300
N       0.720400   -2.408800    0.142100
O      -0.765400   -1.706800   -1.993900
O      -0.676700   -3.792000   -2.829900
C      -2.862000   -1.375300    0.495600
H      -2.840700   -1.719700   -0.531800
C      -3.990700   -1.513200    1.304400
C      -3.877700   -1.008800    2.614900
H      -4.717800   -1.074500    3.300500
C      -2.702800   -0.407500    3.051200
H      -2.628100   -0.014200    4.058200
C      -1.618600   -0.286000    2.174200
C      -0.330800    0.349500    2.462900
C       0.050100    0.836400    3.722500
C       1.319800    1.388400    3.904000
H       1.597300    1.747000    4.891200
C       2.237100    1.475100    2.836500
C       1.827400    1.004800    1.577400
H       2.516400    1.068000    0.742500
C       0.565500    0.437600    1.363100
C       2.727800   -0.418100   -1.435700
H       2.755200   -1.384100   -0.946600
C       3.886400    0.126900   -1.998900
C       3.746700    1.415500   -2.623000
H       4.606100    1.891300   -3.086000
C       2.534600    2.060700   -2.623800
H       2.433600    3.039100   -3.081200
C       1.397500    1.474600   -1.993400
C       0.121500    2.049500   -1.834100
C      -0.294500    3.310900   -2.364600
C      -1.580100    3.757300   -2.151800
H      -1.869100    4.713500   -2.583300
C      -2.552500    3.013600   -1.389200
C      -2.128200    1.792900   -0.840000
H      -2.827300    1.220200   -0.240300
C      -0.841800    1.278100   -1.027100
Ir     -0.093000   -0.412700   -0.319000
N       1.538900    0.193400   -1.410700
N      -1.727600   -0.781100    0.906800
H       0.394400    3.913900   -2.948500
H      -0.630500    0.777700    4.567100
Si      4.010200    2.104700    3.024300
Si     -4.299300    3.645100   -1.126100
C      -5.314500    2.303200   -0.268100
H      -5.342900    1.385600   -0.866200
H      -4.904000    2.049000    0.715500
H      -6.346600    2.642300   -0.122300
C      -4.266200    5.207900   -0.059600
H      -3.845700    4.995900    0.929900
H      -3.652900    5.987300   -0.526600
H      -5.277200    5.610100    0.077200
C      -5.077900    4.068400   -2.797300
H      -5.144800    3.179100   -3.434100
H      -6.089500    4.469700   -2.663700
H      -4.485700    4.821100   -3.330200
C       4.459000    3.113700    1.492300
H       4.392000    2.510300    0.580400
H       3.791400    3.974900    1.377400
H       5.486800    3.486800    1.569300
C       4.162600    3.156000    4.582000
H       3.923700    2.577200    5.481200
H       5.187400    3.530000    4.688100
H       3.489100    4.019500    4.544400
C       5.149900    0.600600    3.133000
H       4.918000   -0.003800    4.017300
H       5.031200   -0.035800    2.248700
H       6.201000    0.906100    3.193300
Si      5.544500   -0.743800   -1.830400
Si     -5.589500   -2.291700    0.648100
C       6.710000    0.395500   -0.875000
H       7.700700   -0.062200   -0.770700
H       6.833400    1.354300   -1.391300
H       6.320600    0.601000    0.127700
C       6.256600   -1.080800   -3.546100
H       6.361500   -0.151400   -4.117400
H       7.247300   -1.543700   -3.469600
H       5.606300   -1.755600   -4.113800
C       5.293600   -2.358400   -0.887400
H       4.889700   -2.179200    0.115300
H       4.609600   -3.033200   -1.414300
H       6.252400   -2.876700   -0.773200
C      -5.434600   -2.492800   -1.217900
H      -5.250300   -1.530700   -1.708800
H      -4.621400   -3.175700   -1.487500
H      -6.364500   -2.905600   -1.625000
C      -5.830800   -3.964400    1.484200
H      -5.886700   -3.854600    2.573100
H      -6.760200   -4.434600    1.142700
H      -5.000700   -4.640900    1.252600
C      -7.012600   -1.133800    1.080200
H      -7.961700   -1.544800    0.717600
H      -7.099100   -0.996100    2.163800
H      -6.867700   -0.149400    0.623000
66
C4N5_noMe_AH_GS
C      -0.328800   -2.885500   -1.962500
C       0.467400   -3.332700   -0.745400
C       0.898600   -4.648500   -0.594600
H       0.662600   -5.365400   -1.371200
C       1.617600   -5.002000    0.547400
H       1.964600   -6.020500    0.686300
C       1.882500   -4.023900    1.507500
H       2.436100   -4.253600    2.410700
C       1.424000   -2.727200    1.291400
H       1.605800   -1.928100    2.000800
N       0.735800   -2.392100    0.186900
O      -0.697100   -1.652400   -1.975600
O      -0.580800   -3.721600   -2.847400
C      -2.773800   -1.474000    0.445100
H      -2.717200   -1.791400   -0.589900
C      -3.892300   -1.723800    1.241100
C      -3.839300   -1.252200    2.567700
H      -4.676100   -1.411600    3.241700
C      -2.720500   -0.572500    3.031000
H      -2.686200   -0.206600    4.050000
C      -1.634500   -0.350700    2.174400
C      -0.400500    0.362800    2.499900
C      -0.117300    0.897700    3.768000
C       1.084000    1.564200    3.989700
H       1.287500    1.971300    4.976700
C       2.025900    1.711800    2.948800
C       1.726900    1.172000    1.686200
H       2.446700    1.284700    0.880600
C       0.527500    0.487800    1.430900
C       2.753100   -0.489200   -1.493400
H       2.778000   -1.429300   -0.956900
C       3.850300   -0.047800   -2.232800
C       3.709000    1.190800   -2.888300
H       4.522600    1.596500   -3.482800
C       2.527400    1.911300   -2.780200
H       2.422700    2.865000   -3.283000
C       1.466800    1.409400   -2.014100
C       0.177900    2.063800   -1.793000
C      -0.175100    3.301600   -2.357500
C      -1.419600    3.860900   -2.084300
H      -1.676500    4.819300   -2.527700
C      -2.335200    3.196700   -1.240300
C      -1.964600    1.959900   -0.684700
H      -2.664500    1.448200   -0.030000
C      -0.720700    1.363200   -0.946300
Ir     -0.032400   -0.408400   -0.271000
N       1.605000    0.205400   -1.381900
N      -1.688200   -0.815700    0.891500
H       0.514000    3.832700   -3.007600
H      -0.827600    0.795900    4.583200
Si      3.653500    2.605800    3.234100
Si     -4.018800    3.938200   -0.860800
Si      5.420900   -1.081000   -2.319000
Si     -5.381500   -2.640600    0.544900
H      -3.882400    5.317800   -0.320100
H      -4.860000    4.018100   -2.086200
H      -4.709200    3.086300    0.141300
H      -5.607500   -3.897200    1.303400
H      -6.596400   -1.794800    0.660100
H      -5.112200   -2.951500   -0.879500
H       4.409000    2.655100    1.956300
H       3.421500    3.992700    3.719900
H       4.476000    1.903100    4.256300
H       6.570900   -0.304000   -1.791200
H       5.215100   -2.300000   -1.499700
H       5.710400   -1.458300   -3.725400
66
C4N5_noMe_AH_ES
C      -0.315800   -2.875800   -1.958800
C       0.461600   -3.319400   -0.729800
C       0.884400   -4.636000   -0.565200
H       0.654600   -5.357500   -1.339300
C       1.588200   -4.983500    0.588000
H       1.929200   -6.002300    0.738700
C       1.845900   -3.999700    1.544000
H       2.387800   -4.224800    2.455300
C       1.395600   -2.702600    1.312900
H       1.574300   -1.900500    2.019300
N       0.722500   -2.374000    0.197900
O      -0.664800   -1.636300   -1.985900
O      -0.570900   -3.714100   -2.838500
C      -2.786700   -1.456100    0.462700
H      -2.739700   -1.781700   -0.570500
C      -3.896000   -1.705200    1.272300
C      -3.833600   -1.216900    2.592100
H      -4.664500   -1.370500    3.274400
C      -2.712600   -0.530000    3.040600
H      -2.670500   -0.156200    4.056400
C      -1.635800   -0.315000    2.172000
C      -0.388200    0.381200    2.490200
C      -0.085700    0.907500    3.755900
C       1.135800    1.540300    3.971800
H       1.352000    1.940100    4.958900
C       2.082800    1.663200    2.932500
C       1.764600    1.137300    1.669300
H       2.480900    1.227700    0.858600
C       0.541800    0.496400    1.422000
C       2.734600   -0.482800   -1.504900
H       2.756200   -1.443000   -1.002300
C       3.852100   -0.025000   -2.215900
C       3.739300    1.266900   -2.833600
H       4.574600    1.680300   -3.390600
C       2.576200    1.987500   -2.721200
H       2.489800    2.963100   -3.186200
C       1.466700    1.469500   -1.991400
C       0.212400    2.083600   -1.806300
C      -0.168200    3.353600   -2.339200
C      -1.426100    3.854000   -2.094800
H      -1.688500    4.819900   -2.520500
C      -2.402000    3.150700   -1.298100
C      -2.021100    1.910900   -0.757100
H      -2.730000    1.369300   -0.137600
C      -0.761600    1.344800   -0.980800
Ir     -0.047800   -0.366700   -0.284200
N       1.597500    0.205600   -1.375800
N      -1.704100   -0.784800    0.892800
H       0.528500    3.927400   -2.942100
H      -0.794100    0.825500    4.574500
Si      3.742700    2.497900    3.221500
Si     -4.097900    3.857800   -0.987900
Si      5.399800   -1.065800   -2.321700
Si     -5.388100   -2.639000    0.601400
H      -4.025600    5.204000   -0.351000
H      -4.871800    4.027400   -2.251500
H      -4.845200    2.938600   -0.090400
H      -5.593200   -3.888800    1.376000
H      -6.605000   -1.798000    0.724800
H      -5.131300   -2.960300   -0.822700
H       4.444300    2.634900    1.920300
H       3.554600    3.841100    3.830600
H       4.587200    1.693300    4.145200
H       6.566700   -0.336600   -1.755100
H       5.177700   -2.318500   -1.556500
H       5.723600   -1.397500   -3.735600
