96
6CN
C      -4.686900    3.520600    3.094000
C       5.392400    2.298700    3.094000
C      -0.705500   -5.819300    3.094000
C      -5.392400    2.298700    3.094000
C       4.686900    3.520600    3.094000
C       0.705500   -5.819300    3.094000
C      -5.212100    1.396100    2.066100
C       3.815100    3.815700    2.066100
C       1.397000   -5.211900    2.066100
C      -3.815100    3.815700    2.066100
C       5.212100    1.396100    2.066100
C      -1.397000   -5.211900    2.066100
C      -3.537500   -1.230200    1.247600
C      -3.617300    2.919200    0.984700
C       0.703400    3.678700    1.247600
C       4.336700    1.673100    0.984700
C       2.834100   -2.448500    1.247600
C      -0.719500   -4.592300    0.984700
C      -2.834100   -2.448500    1.247600
C      -4.336700    1.673100    0.984700
C      -0.703400    3.678700    1.247600
C       3.617300    2.919200    0.984700
C       3.537500   -1.230200    1.247600
C       0.719500   -4.592300    0.984700
C      -4.138300    0.738000   -0.094800
C      -1.430000    3.952800    0.094800
C       2.708200    3.214800   -0.094800
C       4.138300   -0.738000    0.094800
C       1.430000   -3.952800   -0.094800
C      -2.708200   -3.214800    0.094800
C      -4.138300   -0.738000    0.094800
C      -2.708200    3.214800   -0.094800
C       1.430000    3.952800    0.094800
C       4.138300    0.738000   -0.094800
C       2.708200   -3.214800    0.094800
C      -1.430000   -3.952800   -0.094800
C      -4.336700   -1.673100   -0.984700
C      -2.834100    2.448500   -1.247600
C       0.719500    4.592300   -0.984700
C       3.537500    1.230200   -1.247600
C       3.617300   -2.919200   -0.984700
C      -0.703400   -3.678700   -1.247600
C      -3.617300   -2.919200   -0.984700
C      -3.537500    1.230200   -1.247600
C      -0.719500    4.592300   -0.984700
C       2.834100    2.448500   -1.247600
C       4.336700   -1.673100   -0.984700
C       0.703400   -3.678700   -1.247600
C      -1.397000    5.211900   -2.066100
C       5.212100   -1.396100   -2.066100
C      -3.815100   -3.815700   -2.066100
C      -5.212100   -1.396100   -2.066100
C       1.397000    5.211900   -2.066100
C       3.815100   -3.815700   -2.066100
C      -5.392400   -2.298700   -3.094000
C       0.705500    5.819300   -3.094000
C       4.686900   -3.520600   -3.094000
C      -4.686900   -3.520600   -3.094000
C      -0.705500    5.819300   -3.094000
C       5.392400   -2.298700   -3.094000
H      -4.838700    4.234600    3.898900
H       6.086700    2.073200    3.898900
H      -1.247900   -6.307800    3.898900
H      -6.086700    2.073200    3.898900
H       4.838700    4.234600    3.898900
H       1.247900   -6.307800    3.898900
H      -5.764900    0.461200    2.058000
H       3.281900    4.762000    2.058000
H       2.483100   -5.223200    2.058000
H      -3.281900    4.762000    2.058000
H       5.764900    0.461200    2.058000
H      -2.483100   -5.223200    2.058000
H      -3.407500   -0.575500    2.102900
H       1.205400    3.238800    2.102900
H       2.202200   -2.663300    2.102900
H      -2.202200   -2.663300    2.102900
H      -1.205400    3.238800    2.102900
H       3.407500   -0.575500    2.102900
H      -2.202200    2.663300   -2.102900
H       3.407500    0.575500   -2.102900
H      -1.205400   -3.238800   -2.102900
H      -3.407500    0.575500   -2.102900
H       2.202200    2.663300   -2.102900
H       1.205400   -3.238800   -2.102900
H      -2.483100    5.223200   -2.058000
H       5.764900   -0.461200   -2.058000
H      -3.281900   -4.762000   -2.058000
H      -5.764900   -0.461200   -2.058000
H       2.483100    5.223200   -2.058000
H       3.281900   -4.762000   -2.058000
H      -6.086700   -2.073200   -3.898900
H       1.247900    6.307800   -3.898900
H       4.838700   -4.234600   -3.898900
H      -4.838700   -4.234600   -3.898900
H      -1.247900    6.307800   -3.898900
H       6.086700   -2.073200   -3.898900
112
7CN
C      -6.445600   -2.249300   -3.157400
C      -4.237700   -1.269700    1.039500
C      -4.885000   -0.764400   -0.078400
C      -5.215200   -1.695800   -1.123500
C      -6.091200   -1.341000   -2.182500
C      -6.053700    1.247300    1.906800
C      -5.154100    1.604800    0.868200
C      -4.869400    0.717200   -0.229000
C      -3.570400    2.503200   -1.262700
C      -4.211900    1.251100   -1.329000
C      -5.682300    3.364100    3.015000
C      -6.319800    2.105800    2.952200
C      -4.790200    3.737200    2.032400
C      -4.501900    2.884700    0.934100
C      -2.400800    4.146000    0.157300
C      -3.570500    3.259600   -0.097400
C      -1.811300    4.997700   -0.841100
C      -2.572400    5.525500   -1.917400
C      -0.633800    6.686900   -2.776000
C      -2.003100    6.353900   -2.860900
C      -0.289500    4.215500    1.381100
C      -1.657800    3.900400    1.305000
C       0.385500    4.795000    0.314700
C      -0.413100    5.331200   -0.758000
C       0.139100    6.181400   -1.752300
C       2.555000    5.287700    2.445200
C       2.756300    4.483800    1.292500
C       1.840100    4.506900    0.180800
C       3.388800    3.072900   -1.041700
C       2.264200    3.913500   -1.000400
C       4.575700    4.427700    3.456300
C       3.442000    5.267100    3.500700
C       4.798700    3.624900    2.357400
C       3.912700    3.625200    1.248400
C       4.812900    1.464800    0.142800
C       4.138000    2.792400    0.095100
C       5.396000    0.865400   -1.031700
C       6.021800    1.635900   -2.046300
C       6.401700   -0.348000   -3.378500
C       6.526000    1.045600   -3.186300
C       4.479400   -0.780000    1.046300
C       4.530800    0.620500    1.210600
C       4.688000   -1.361100   -0.194000
C       5.300900   -0.556900   -1.213500
C       5.793800   -1.126400   -2.417100
C       0.203100   -4.845600   -0.481600
C      -0.629800   -4.772700   -1.592700
C      -0.413500   -5.601200    3.183200
C       0.249600   -5.344800    2.001800
C      -1.877200   -4.885000    0.886600
C      -0.445800   -5.043700    0.798300
C      -2.616100   -4.368900   -0.242600
C      -2.005600   -4.494000   -1.483400
C      -5.063500   -3.937500   -2.113000
C      -5.934300   -3.563700   -3.115700
C      -1.820600   -5.552100    3.236200
C      -2.526800   -5.178900    2.113500
C      -3.658300   -2.547100    1.039900
C      -3.729900   -3.396200   -0.060100
C      -4.664900   -3.029300   -1.098000
C       2.787600   -2.294800   -1.350600
C       3.872200   -2.568600   -0.533700
C       3.937500   -3.860900    0.078100
C       2.816100   -4.767000   -0.032200
C       1.595900   -4.316500   -0.648300
C       1.664900   -3.132200   -1.374600
C       5.104300   -4.296200    0.762100
C       5.208000   -5.578100    1.254500
C       4.141400   -6.489900    1.082700
C       2.978100   -6.089800    0.460900
H      -7.134200   -1.959200   -3.946400
H      -4.001000   -0.604700    1.863600
H      -6.506900   -0.337700   -2.193500
H      -6.551800    0.284000    1.851300
H      -2.905500    2.779000   -2.075300
H      -4.011200    0.617800   -2.188000
H      -5.902600    4.043100    3.834400
H      -7.029000    1.818200    3.723700
H      -4.307900    4.709200    2.073800
H      -3.629800    5.283700   -1.970400
H      -0.191100    7.352100   -3.512500
H      -2.611700    6.762000   -3.663400
H       0.276400    3.824200    2.220300
H      -2.083000    3.287400    2.093000
H       1.188600    6.450100   -1.679100
H       1.693300    5.948100    2.471700
H       3.547100    2.489500   -1.942000
H       1.616500    3.935600   -1.870600
H       5.280600    4.423900    4.283300
H       3.275300    5.908200    4.362100
H       5.681500    2.993900    2.314000
H       6.114000    2.708200   -1.900900
H       6.794800   -0.807500   -4.281400
H       7.021600    1.653900   -3.938100
H       4.048600   -1.375700    1.846900
H       4.124800    1.035900    2.127300
H       5.705400   -2.200000   -2.555900
H      -0.180400   -4.722100   -2.580400
H       0.155700   -5.854700    4.073700
H       1.328600   -5.403300    1.989500
H      -2.526900   -4.181500   -2.381600
H      -4.691400   -4.956700   -2.072700
H      -6.236300   -4.287200   -3.868200
H      -2.344300   -5.795000    4.156700
H      -3.610000   -5.111300    2.150500
H      -2.989300   -2.784400    1.857600
H       2.728700   -1.333900   -1.852200
H       0.773500   -2.761600   -1.867800
H       5.932900   -3.599900    0.858700
H       6.118000   -5.897700    1.755100
H       4.241500   -7.512000    1.438100
H       2.163400   -6.795300    0.324100
128
8CN
C      -4.653700    5.652200    3.092200
C       5.652200    4.653700    3.092200
C       4.653700   -5.652200    3.092200
C      -5.652200   -4.653700    3.092200
C      -5.652200    4.653700    3.092200
C       4.653700    5.652200    3.092200
C       5.652200   -4.653700    3.092200
C      -4.653700   -5.652200    3.092200
C       3.728900    5.705000    2.071900
C       5.705000   -3.728900    2.071900
C      -3.728900   -5.705000    2.071900
C      -5.705000    3.728900    2.071900
C      -3.728900    5.705000    2.071900
C       5.705000    3.728900    2.071900
C       3.728900   -5.705000    2.071900
C      -5.705000   -3.728900    2.071900
C      -3.756400    4.774500    0.998900
C       0.703000    5.020600    1.196700
C       4.774500    3.756400    0.998900
C       5.020600   -0.703000    1.196700
C       3.756400   -4.774500    0.998900
C      -0.703000   -5.020600    1.196700
C      -4.774500   -3.756400    0.998900
C      -5.020600    0.703000    1.196700
C      -4.774500    3.756400    0.998900
C      -0.703000    5.020600    1.196700
C       3.756400    4.774500    0.998900
C       5.020600    0.703000    1.196700
C       4.774500   -3.756400    0.998900
C       0.703000   -5.020600    1.196700
C      -3.756400   -4.774500    0.998900
C      -5.020600   -0.703000    1.196700
C      -1.431600    5.392200    0.075000
C       2.800600    4.825100   -0.075000
C       5.392200    1.431600    0.075000
C       4.825100   -2.800600   -0.075000
C       1.431600   -5.392200    0.075000
C      -2.800600   -4.825100   -0.075000
C      -5.392200   -1.431600    0.075000
C      -4.825100    2.800600   -0.075000
C      -2.800600    4.825100   -0.075000
C       1.431600    5.392200    0.075000
C       4.825100    2.800600   -0.075000
C       5.392200   -1.431600    0.075000
C       2.800600   -4.825100   -0.075000
C      -1.431600   -5.392200    0.075000
C      -4.825100   -2.800600   -0.075000
C      -5.392200    1.431600    0.075000
C      -3.053000    4.047200   -1.196700
C       0.719900    6.032200   -0.998900
C       4.047200    3.053000   -1.196700
C       6.032200   -0.719900   -0.998900
C       3.053000   -4.047200   -1.196700
C      -0.719900   -6.032200   -0.998900
C      -4.047200   -3.053000   -1.196700
C      -6.032200    0.719900   -0.998900
C      -4.047200    3.053000   -1.196700
C      -0.719900    6.032200   -0.998900
C       3.053000    4.047200   -1.196700
C       6.032200    0.719900   -0.998900
C       4.047200   -3.053000   -1.196700
C       0.719900   -6.032200   -0.998900
C      -3.053000   -4.047200   -1.196700
C      -6.032200   -0.719900   -0.998900
C      -1.397300    6.670800   -2.071900
C       6.670800    1.397300   -2.071900
C       1.397300   -6.670800   -2.071900
C      -6.670800   -1.397300   -2.071900
C       1.397300    6.670800   -2.071900
C       6.670800   -1.397300   -2.071900
C      -1.397300   -6.670800   -2.071900
C      -6.670800    1.397300   -2.071900
C       0.706100    7.287400   -3.092200
C       7.287400   -0.706100   -3.092200
C      -0.706100   -7.287400   -3.092200
C      -7.287400    0.706100   -3.092200
C      -0.706100    7.287400   -3.092200
C       7.287400    0.706100   -3.092200
C       0.706100   -7.287400   -3.092200
C      -7.287400   -0.706100   -3.092200
H      -4.622500    6.387700    3.891600
H       6.387700    4.622500    3.891600
H       4.622500   -6.387700    3.891600
H      -6.387700   -4.622500    3.891600
H      -6.387700    4.622500    3.891600
H       4.622500    6.387700    3.891600
H       6.387700   -4.622500    3.891600
H      -4.622500   -6.387700    3.891600
H       2.972300    6.483600    2.062700
H       6.483600   -2.972300    2.062700
H      -2.972300   -6.483600    2.062700
H      -6.483600    2.972300    2.062700
H      -2.972300    6.483600    2.062700
H       6.483600    2.972300    2.062700
H       2.972300   -6.483600    2.062700
H      -6.483600   -2.972300    2.062700
H       1.215200    4.557200    2.033900
H       4.557200   -1.215200    2.033900
H      -1.215200   -4.557200    2.033900
H      -4.557200    1.215200    2.033900
H      -1.215200    4.557200    2.033900
H       4.557200    1.215200    2.033900
H       1.215200   -4.557200    2.033900
H      -4.557200   -1.215200    2.033900
H      -2.363200    4.081700   -2.033900
H       4.081700    2.363200   -2.033900
H       2.363200   -4.081700   -2.033900
H      -4.081700   -2.363200   -2.033900
H      -4.081700    2.363200   -2.033900
H       2.363200    4.081700   -2.033900
H       4.081700   -2.363200   -2.033900
H      -2.363200   -4.081700   -2.033900
H      -2.482900    6.686300   -2.062700
H       6.686300    2.482900   -2.062700
H       2.482900   -6.686300   -2.062700
H      -6.686300   -2.482900   -2.062700
H       2.482900    6.686300   -2.062700
H       6.686300   -2.482900   -2.062700
H      -2.482900   -6.686300   -2.062700
H      -6.686300    2.482900   -2.062700
H       1.248200    7.785400   -3.891600
H       7.785400   -1.248200   -3.891600
H      -1.248200   -7.785400   -3.891600
H      -7.785400    1.248200   -3.891600
H      -1.248200    7.785400   -3.891600
H       7.785400    1.248200   -3.891600
H       1.248200   -7.785400   -3.891600
H      -7.785400   -1.248200   -3.891600
144
9CN
C      -1.955400    5.826900    0.293800
C      -1.929800    5.599500    1.680800
C      -0.877200    6.036800    2.474500
C       0.062000    6.954400    1.884700
C       0.044500    7.174600    0.460800
C      -0.609500    5.277600    3.730100
C      -1.661200    4.817200    4.599600
C      -1.478400    3.608800    5.363000
C      -0.225900    2.909500    5.283500
C       0.830400    3.537900    4.647000
C       0.645700    4.705100    3.879900
C      -0.108700    1.428600    5.502600
C      -0.049900    0.721300    6.746000
C       0.049900   -0.721300    6.746000
C       0.108700   -1.428600    5.502600
C       0.051700   -0.699500    4.327200
C      -0.051700    0.699500    4.327200
C       0.225900   -2.909500    5.283500
C      -0.830400   -3.537900    4.647000
C      -0.645700   -4.705100    3.879900
C       0.609500   -5.277600    3.730100
C       1.661200   -4.817200    4.599600
C       1.478400   -3.608800    5.363000
C       0.877200   -6.036800    2.474500
C      -0.062000   -6.954400    1.884700
C      -0.044500   -7.174600    0.460800
C       0.924000   -6.491500   -0.353700
C       1.955400   -5.826900    0.293800
C       1.929800   -5.599500    1.680800
C       0.725700   -6.197100   -1.801300
C      -0.476600   -5.616800   -2.180700
C      -0.586300   -4.846900   -3.353400
C       0.500800   -4.633400   -4.189100
C       1.687000   -5.413100   -3.957800
C       1.800200   -6.199400   -2.756900
C       0.476600   -3.434800   -5.075800
C      -0.641100   -3.090700   -5.912100
C      -0.806100   -1.730900   -6.359300
C       0.149400   -0.730600   -5.967000
C       1.308100   -1.154300   -5.332600
C       1.468500   -2.481300   -4.895200
C      -0.149400    0.730600   -5.967000
C      -1.308100    1.154300   -5.332600
C      -1.468500    2.481300   -4.895200
C      -0.476600    3.434800   -5.075800
C       0.641100    3.090700   -5.912100
C       0.806100    1.730900   -6.359300
C      -0.500800    4.633400   -4.189100
C      -1.687000    5.413100   -3.957800
C      -1.800200    6.199400   -2.756900
C       0.476600    5.616800   -2.180700
C       0.586300    4.846900   -3.353400
C      -0.725700    6.197100   -1.801300
C      -0.924000    6.491500   -0.353700
C       1.020300    7.654500    2.666000
C       0.992200    8.073900   -0.098500
C       1.903700    8.740000    0.692600
C       1.916200    8.530000    2.089800
C      -2.903300    5.500700    4.700300
C      -2.573600    3.119100    6.126800
C      -3.764200    3.809100    6.197700
C      -3.926600    5.020800    5.489100
C      -2.982300    6.962200   -2.553500
C      -2.763000    5.437400   -4.886800
C      -4.002100    6.966900   -3.480600
C      -3.890700    6.196600   -4.660100
C       1.595200    4.060600   -6.325400
C       1.916200    1.421900   -7.192400
C       2.655700    3.724200   -7.138500
C       2.818100    2.390400   -7.576400
C      -1.916200   -1.421900   -7.192400
C      -1.595200   -4.060600   -6.325400
C      -2.818100   -2.390400   -7.576400
C      -2.655700   -3.724200   -7.138500
C       2.763000   -5.437400   -4.886800
C       2.982300   -6.962200   -2.553500
C       3.890700   -6.196600   -4.660100
C       4.002100   -6.966900   -3.480600
C      -0.992200   -8.073900   -0.098500
C      -1.020300   -7.654500    2.666000
C      -1.903700   -8.740000    0.692600
C      -1.916200   -8.530000    2.089800
C       2.903300   -5.500700    4.700300
C       2.573600   -3.119100    6.126800
C       3.926600   -5.020800    5.489100
C       3.764200   -3.809100    6.197700
C       0.074500   -1.399200    7.996300
C      -0.074500    1.399200    7.996300
C       0.033600   -0.706900    9.186300
C      -0.033600    0.706900    9.186300
H      -2.716800    5.323100   -0.293300
H      -2.668600    4.923400    2.097600
H       1.794200    3.038300    4.602400
H       1.468600    5.045600    3.259900
H       0.099000   -1.221500    3.376600
H      -0.099000    1.221500    3.376600
H      -1.794200   -3.038300    4.602400
H      -1.468600   -5.045600    3.259900
H       2.716800   -5.323100   -0.293300
H       2.668600   -4.923400    2.097600
H      -1.311800   -5.619000   -1.487200
H      -1.502900   -4.288800   -3.517300
H       2.054600   -0.421900   -5.040900
H       2.331700   -2.720400   -4.282000
H      -2.054600    0.421900   -5.040900
H      -2.331700    2.720400   -4.282000
H       1.311800    5.619000   -1.487200
H       1.502900    4.288800   -3.517300
H       1.022100    7.506000    3.741500
H       0.971000    8.249900   -1.169600
H       2.605600    9.437100    0.243300
H       2.626400    9.067400    2.712000
H      -3.031800    6.427900    4.150200
H      -2.452400    2.194100    6.680600
H      -4.578800    3.423700    6.804800
H      -4.859700    5.572300    5.564000
H      -3.062100    7.566800   -1.655400
H      -2.673600    4.859500   -5.801300
H      -4.888100    7.572300   -3.310400
H      -4.691200    6.212000   -5.394700
H       1.462300    5.089200   -6.005400
H       2.032900    0.402000   -7.545000
H       3.361700    4.487600   -7.453500
H       3.648600    2.131100   -8.227100
H      -2.032900   -0.402000   -7.545000
H      -1.462300   -5.089200   -6.005400
H      -3.648600   -2.131100   -8.227100
H      -3.361700   -4.487600   -7.453500
H       2.673600   -4.859500   -5.801300
H       3.062100   -7.566800   -1.655400
H       4.691200   -6.212000   -5.394700
H       4.888100   -7.572300   -3.310400
H      -0.971000   -8.249900   -1.169600
H      -1.022100   -7.506000    3.741500
H      -2.605600   -9.437100    0.243300
H      -2.626400   -9.067400    2.712000
H       3.031800   -6.427900    4.150200
H       2.452400   -2.194100    6.680600
H       4.859700   -5.572300    5.564000
H       4.578800   -3.423700    6.804800
H       0.125100   -2.484300    7.995700
H      -0.125100    2.484300    7.995700
H       0.054300   -1.246000   10.129400
H      -0.054300    1.246000   10.129400
160
D5d-10CN
C       5.712000    6.660100    3.078600
C       8.099200   -3.374300    3.078600
C      -0.706400   -8.745500    3.078600
C      -8.535800   -2.030700    3.078600
C      -4.569000    7.490500    3.078600
C       4.569000    7.490500    3.078600
C       8.535800   -2.030700    3.078600
C       0.706400   -8.745500    3.078600
C      -8.099200   -3.374300    3.078600
C      -5.712000    6.660100    3.078600
C       3.639200    7.386900    2.067900
C       8.149900   -1.178400    2.067900
C       1.397800   -8.115200    2.067900
C      -7.286100   -3.837100    2.067900
C      -5.900800    5.743700    2.067900
C      -3.639200    7.386900    2.067900
C       5.900800    5.743700    2.067900
C       7.286100   -3.837100    2.067900
C      -1.397800   -8.115200    2.067900
C      -8.149900   -1.178400    2.067900
C       0.703100    6.372500    1.158200
C       4.966500    5.610900    1.004600
C       6.277900    1.300500    1.158200
C       6.871000   -2.989500    1.004600
C       3.176900   -5.568700    1.158200
C      -0.719900   -7.458600    1.004600
C      -4.314500   -4.742200    1.158200
C      -7.316000   -1.620100    1.004600
C      -5.843400    2.637900    1.158200
C      -3.801600    6.457300    1.004600
C      -0.703100    6.372500    1.158200
C       3.801600    6.457300    1.004600
C       5.843400    2.637900    1.158200
C       7.316000   -1.620100    1.004600
C       4.314500   -4.742200    1.158200
C       0.719900   -7.458600    1.004600
C      -3.176900   -5.568700    1.158200
C      -6.871000   -2.989500    1.004600
C      -6.277900    1.300500    1.158200
C      -4.966500    5.610900    1.004600
C      -1.431200    6.809100    0.061600
C       2.844400    6.349900   -0.061600
C       6.033600    3.465300    0.061600
C       6.918100   -0.742900   -0.061600
C       5.160200   -4.667400    0.061600
C       1.431200   -6.809100   -0.061600
C      -2.844400   -6.349900    0.061600
C      -6.033600   -3.465300   -0.061600
C      -6.918100    0.742900    0.061600
C      -5.160200    4.667400   -0.061600
C      -2.844400    6.349900   -0.061600
C       1.431200    6.809100    0.061600
C       5.160200    4.667400   -0.061600
C       6.918100    0.742900    0.061600
C       6.033600   -3.465300   -0.061600
C       2.844400   -6.349900    0.061600
C      -1.431200   -6.809100   -0.061600
C      -5.160200   -4.667400    0.061600
C      -6.918100   -0.742900   -0.061600
C      -6.033600    3.465300    0.061600
C       0.719900    7.458600   -1.004600
C       4.314500    4.742200   -1.158200
C       7.316000    1.620100   -1.004600
C       5.843400   -2.637900   -1.158200
C       3.801600   -6.457300   -1.004600
C      -0.703100   -6.372500   -1.158200
C      -4.966500   -5.610900   -1.004600
C      -6.277900   -1.300500   -1.158200
C      -6.871000    2.989500   -1.004600
C      -3.176900    5.568700   -1.158200
C      -0.719900    7.458600   -1.004600
C       3.176900    5.568700   -1.158200
C       6.871000    2.989500   -1.004600
C       6.277900   -1.300500   -1.158200
C       4.966500   -5.610900   -1.004600
C       0.703100   -6.372500   -1.158200
C      -3.801600   -6.457300   -1.004600
C      -5.843400   -2.637900   -1.158200
C      -7.316000    1.620100   -1.004600
C      -4.314500    4.742200   -1.158200
C      -1.397800    8.115200   -2.067900
C       7.286100    3.837100   -2.067900
C       5.900800   -5.743700   -2.067900
C      -3.639200   -7.386900   -2.067900
C      -8.149900    1.178400   -2.067900
C       1.397800    8.115200   -2.067900
C       8.149900    1.178400   -2.067900
C       3.639200   -7.386900   -2.067900
C      -5.900800   -5.743700   -2.067900
C      -7.286100    3.837100   -2.067900
C       0.706400    8.745500   -3.078600
C       8.535800    2.030700   -3.078600
C       4.569000   -7.490500   -3.078600
C      -5.712000   -6.660100   -3.078600
C      -8.099200    3.374300   -3.078600
C      -0.706400    8.745500   -3.078600
C       8.099200    3.374300   -3.078600
C       5.712000   -6.660100   -3.078600
C      -4.569000   -7.490500   -3.078600
C      -8.535800    2.030700   -3.078600
H       6.449500    6.753600    3.871100
H       8.416100   -4.046900    3.871100
H      -1.248100   -9.254700    3.871100
H      -9.187400   -1.672800    3.871100
H      -4.430000    8.220800    3.871100
H       4.430000    8.220800    3.871100
H       9.187400   -1.672800    3.871100
H       1.248100   -9.254700    3.871100
H      -8.416100   -4.046900    3.871100
H      -6.449500    6.753600    3.871100
H       2.770400    8.037600    2.059200
H       8.500300   -0.151100    2.059200
H       2.483000   -8.131000    2.059200
H      -6.965700   -4.874100    2.059200
H      -6.788100    5.118600    2.059200
H      -2.770400    8.037600    2.059200
H       6.788100    5.118600    2.059200
H       6.965700   -4.874100    2.059200
H      -2.483000   -8.131000    2.059200
H      -8.500300   -0.151100    2.059200
H       1.221200    5.891300    1.982100
H       5.980300    0.659100    1.982100
H       2.474800   -5.483900    1.982100
H      -4.450800   -4.048300    1.982100
H      -5.225600    2.981900    1.982100
H      -1.221200    5.891300    1.982100
H       5.225600    2.981900    1.982100
H       4.450800   -4.048300    1.982100
H      -2.474800   -5.483900    1.982100
H      -5.980300    0.659100    1.982100
H       4.450800    4.048300   -1.982100
H       5.225600   -2.981900   -1.982100
H      -1.221200   -5.891300   -1.982100
H      -5.980300   -0.659100   -1.982100
H      -2.474800    5.483900   -1.982100
H       2.474800    5.483900   -1.982100
H       5.980300   -0.659100   -1.982100
H       1.221200   -5.891300   -1.982100
H      -5.225600   -2.981900   -1.982100
H      -4.450800    4.048300   -1.982100
H      -2.483000    8.131000   -2.059200
H       6.965700    4.874100   -2.059200
H       6.788100   -5.118600   -2.059200
H      -2.770400   -8.037600   -2.059200
H      -8.500300    0.151100   -2.059200
H       2.483000    8.131000   -2.059200
H       8.500300    0.151100   -2.059200
H       2.770400   -8.037600   -2.059200
H      -6.788100   -5.118600   -2.059200
H      -6.965700    4.874100   -2.059200
H       1.248100    9.254700   -3.871100
H       9.187400    1.672800   -3.871100
H       4.430000   -8.220800   -3.871100
H      -6.449500   -6.753600   -3.871100
H      -8.416100    4.046900   -3.871100
H      -1.248100    9.254700   -3.871100
H       8.416100    4.046900   -3.871100
H       6.449500   -6.753600   -3.871100
H      -4.430000   -8.220800   -3.871100
H      -9.187400    1.672800   -3.871100
176
11CN
C       5.745000   -5.773400    1.090700
C       4.797400   -5.835100    0.012700
C       4.988500   -4.995000   -1.073200
C       3.849400   -7.881000   -2.008200
C       3.360200   -8.679400   -3.017800
C       6.658400   -6.660900    3.173100
C       5.734100   -6.717500    2.153900
C       2.668000   -6.308900    1.166300
C       3.510100   -6.583800    0.099900
C       1.615000   -7.773200   -0.986600
C       3.006900   -7.404300   -0.966400
C       1.147000   -8.596100   -2.047800
C       1.994300   -9.040400   -3.038100
C       1.308900   -6.670500    1.147200
C      -0.743600   -7.319700   -0.060700
C       0.743400   -7.319800    0.060900
C      -1.309100   -6.670500   -1.147000
C      -1.994600   -9.040400    3.038300
C      -1.147300   -8.596100    2.048000
C      -3.007100   -7.404200    0.966600
C      -1.615200   -7.773200    0.986800
C      -3.510200   -6.583700   -0.099700
C      -2.668200   -6.308700   -1.166200
C      -5.734100   -6.717400   -2.153900
C      -6.658400   -6.660800   -3.173100
C      -3.360500   -8.679400    3.018000
C      -3.849700   -7.881000    2.008300
C      -4.988800   -4.994900    1.073300
C      -4.797600   -5.835000   -0.012600
C      -6.748700   -4.740200   -1.100400
C      -5.745100   -5.773300   -1.090600
C      -7.683800   -4.713800   -2.171100
C      -7.644300   -5.648700   -3.181500
C      -5.966700   -3.984600    1.062600
C      -7.481500   -2.461800   -0.145700
C      -6.790000   -3.778200   -0.034100
C      -7.179700   -1.656600   -1.233700
C      -9.521800   -2.124300    2.994800
C      -8.777000   -2.682800    1.979800
C      -8.505500   -0.472000    0.939300
C      -8.249200   -1.888600    0.925300
C      -7.993000    0.353900   -0.118600
C      -7.432200   -0.272800   -1.221100
C      -8.984100    2.464500   -2.073200
C      -9.272700    3.383700   -3.057500
C      -9.771700   -0.733800    3.009200
C      -9.272200    0.068600    2.007400
C      -7.062300    2.266000    1.118300
C      -7.790800    1.824200    0.024500
C      -7.461700    4.068700   -0.996100
C      -8.083800    2.769700   -1.016300
C      -7.783700    4.989000   -2.030600
C      -8.667600    4.660100   -3.034700
C      -6.446400    3.529200    1.132900
C      -5.498000    5.458700   -0.066900
C      -6.542500    4.401100    0.057900
C      -4.707400    5.454100   -1.205600
C      -5.502900    7.242400    3.243000
C      -5.925500    6.498200    2.164100
C      -3.775500    6.882100    1.032200
C      -5.084500    6.280200    1.038700
C      -2.918200    6.694200   -0.104200
C      -3.439300    6.065100   -1.221200
C      -4.199500    7.787500    3.259100
C      -3.358500    7.604900    2.184200
C       2.918400    6.694200    0.104400
C       3.775700    6.882000   -1.032100
C       3.358600    7.604800   -2.184100
C       5.502900    7.242200   -3.243000
C       4.199500    7.787400   -3.259000
C       4.707600    5.454000    1.205700
C       3.439500    6.065000    1.221300
C       5.498100    5.458600    0.066900
C       5.084600    6.280100   -1.038700
C       5.925500    6.498100   -2.164100
C       7.784000    4.988800    2.030400
C       7.461900    4.068600    0.996000
C       6.542700    4.401000   -0.057900
C       7.062300    2.265800   -1.118400
C       6.446400    3.529100   -1.133000
C       9.273100    3.383500    3.057200
C       8.668000    4.659900    3.034400
C       8.984300    2.464300    2.072900
C       8.084000    2.769500    1.016100
C       7.993000    0.353700    0.118400
C       7.790900    1.824000   -0.024700
C       8.505400   -0.472300   -0.939500
C       9.272000    0.068300   -2.007700
C       9.521500   -2.124600   -2.995100
C       9.771400   -0.734100   -3.009500
C       7.179800   -1.656700    1.233700
C       7.432400   -0.273000    1.221000
C       7.481400   -2.461900    0.145600
C       8.249100   -1.888800   -0.925400
C       8.776700   -2.683100   -1.980000
C       7.683800   -4.713900    2.171000
C       6.748600   -4.740300    1.100300
C       6.789900   -3.778400    0.034100
C       5.966500   -3.984700   -1.062600
C       7.644300   -5.648900    3.181400
C      -0.701700    5.701300   -0.023400
C      -1.431100    6.876900   -0.047300
C      -0.721000    8.120800   -0.031400
C       0.721200    8.120800    0.031600
C       1.431300    6.876900    0.047500
C       0.701900    5.701300    0.023800
C      -1.397400    9.370600   -0.087700
C      -0.705400   10.560200   -0.049300
C       0.705700   10.560200    0.049600
C       1.397600    9.370600    0.088000
H       4.290600   -5.034700   -1.904200
H       4.902400   -7.619700   -1.984400
H       4.028200   -9.042900   -3.794100
H       6.638000   -7.403900    3.965900
H       4.989100   -7.506400    2.138200
H       3.033300   -5.698600    1.986900
H       0.102200   -8.889500   -2.054400
H       1.614700   -9.680500   -3.830100
H       0.667600   -6.329600    1.954600
H      -0.667700   -6.329500   -1.954400
H      -1.615100   -9.680500    3.830300
H      -0.102500   -8.889600    2.054600
H      -3.033400   -5.698400   -1.986700
H      -4.989200   -7.506300   -2.138100
H      -6.638000   -7.403800   -3.965900
H      -4.028600   -9.042800    3.794200
H      -4.902700   -7.619600    1.984500
H      -4.291000   -5.034600    1.904400
H      -8.452900   -3.948100   -2.168200
H      -8.380400   -5.615900   -3.980200
H      -5.990300   -3.275500    1.884500
H      -6.613700   -2.072700   -2.061700
H      -9.928400   -2.755800    3.780200
H      -8.600100   -3.753500    1.961300
H      -7.051700    0.331500   -2.039200
H      -9.463400    1.490600   -2.079600
H      -9.977100    3.131900   -3.845700
H     -10.369400   -0.298800    3.805800
H      -9.479100    1.134000    2.009300
H      -6.842200    1.572900    1.924500
H      -7.332400    5.975800   -2.005400
H      -8.909000    5.388000   -3.804600
H      -5.768400    3.762600    1.947700
H      -5.005000    4.852800   -2.059000
H      -6.170800    7.408100    4.084000
H      -6.924400    6.073800    2.154000
H      -2.808100    5.935600   -2.096100
H      -3.861400    8.357400    4.120400
H      -2.361800    8.032000    2.200200
H       2.361900    8.032000   -2.200000
H       6.170800    7.407900   -4.084000
H       3.861400    8.357200   -4.120400
H       5.005200    4.852700    2.059100
H       2.808400    5.935600    2.096200
H       6.924500    6.073600   -2.154100
H       7.332700    5.975600    2.005300
H       6.842100    1.572700   -1.924600
H       5.768400    3.762500   -1.947700
H       9.977500    3.131600    3.845300
H       8.909500    5.387800    3.804300
H       9.463600    1.490400    2.079300
H       9.479100    1.133800   -2.009700
H       9.928000   -2.756200   -3.780500
H      10.369100   -0.299200   -3.806100
H       6.613900   -2.072900    2.061700
H       7.052000    0.331300    2.039200
H       8.599800   -3.753700   -1.961500
H       8.452900   -3.948300    2.168000
H       5.990000   -3.275700   -1.884500
H       8.380400   -5.616000    3.980100
H      -1.229000    4.752200   -0.031600
H       1.229200    4.752200    0.032000
H      -2.480800    9.369800   -0.162100
H      -1.243900   11.503000   -0.092900
H       1.244200   11.503000    0.093200
H       2.481000    9.369800    0.162400
192
12CN
C       4.478100    9.169300    3.072200
C       3.260200    7.053100   -1.128700
C       2.868600    7.830800   -0.050100
C       3.812600    8.043600    1.010900
C       3.559800    8.961500    2.067400
C       1.397900    9.540800   -2.067400
C       0.720000    8.872300   -1.010900
C       1.431100    8.216000    0.050100
C      -0.703200    7.738200    1.128700
C       0.703200    7.738200    1.128700
C      -0.706500   10.179900   -3.072200
C       0.706500   10.179900   -3.072200
C      -1.397900    9.540800   -2.067400
C      -0.720000    8.872300   -1.010900
C      -2.868600    7.830800   -0.050100
C      -1.431100    8.216000    0.050100
C      -3.812600    8.043600    1.010900
C      -3.559800    8.961500    2.067400
C      -5.701800    8.462800    3.072200
C      -4.478100    9.169300    3.072200
C      -4.478100    6.349900   -1.128700
C      -3.260200    7.053100   -1.128700
C      -5.347400    6.399700   -0.050100
C      -5.059700    7.323600    1.010900
C      -5.981000    7.563700    2.067400
C      -7.563700    5.981000   -2.067400
C      -7.323600    5.059700   -1.010900
C      -6.399700    5.347400    0.050100
C      -7.053100    3.260200    1.128700
C      -6.349900    4.478100    1.128700
C      -9.169300    4.478100   -3.072200
C      -8.462800    5.701800   -3.072200
C      -8.961500    3.559800   -2.067400
C      -8.043600    3.812600   -1.010900
C      -8.216000    1.431100   -0.050100
C      -7.830800    2.868600    0.050100
C      -8.872300    0.720000    1.010900
C      -9.540800    1.397900    2.067400
C     -10.179900   -0.706500    3.072200
C     -10.179900    0.706500    3.072200
C      -7.738200   -0.703200   -1.128700
C      -7.738200    0.703200   -1.128700
C      -8.216000   -1.431100   -0.050100
C      -8.872300   -0.720000    1.010900
C      -9.540800   -1.397900    2.067400
C      -8.961500   -3.559800   -2.067400
C      -8.043600   -3.812600   -1.010900
C      -7.830800   -2.868600    0.050100
C      -6.349900   -4.478100    1.128700
C      -7.053100   -3.260200    1.128700
C      -8.462800   -5.701800   -3.072200
C      -9.169300   -4.478100   -3.072200
C      -7.563700   -5.981000   -2.067400
C      -7.323600   -5.059700   -1.010900
C      -5.347400   -6.399700   -0.050100
C      -6.399700   -5.347400    0.050100
C      -5.059700   -7.323600    1.010900
C      -5.981000   -7.563700    2.067400
C      -4.478100   -9.169300    3.072200
C      -5.701800   -8.462800    3.072200
C      -3.260200   -7.053100   -1.128700
C      -4.478100   -6.349900   -1.128700
C      -2.868600   -7.830800   -0.050100
C      -3.812600   -8.043600    1.010900
C      -3.559800   -8.961500    2.067400
C      -1.397900   -9.540800   -2.067400
C      -0.720000   -8.872300   -1.010900
C      -1.431100   -8.216000    0.050100
C       0.703200   -7.738200    1.128700
C      -0.703200   -7.738200    1.128700
C       0.706500  -10.179900   -3.072200
C      -0.706500  -10.179900   -3.072200
C       1.397900   -9.540800   -2.067400
C       0.720000   -8.872300   -1.010900
C       2.868600   -7.830800   -0.050100
C       1.431100   -8.216000    0.050100
C       3.812600   -8.043600    1.010900
C       3.559800   -8.961500    2.067400
C       5.701800   -8.462800    3.072200
C       4.478100   -9.169300    3.072200
C       4.478100   -6.349900   -1.128700
C       3.260200   -7.053100   -1.128700
C       5.347400   -6.399700   -0.050100
C       5.059700   -7.323600    1.010900
C       5.981000   -7.563700    2.067400
C       7.563700   -5.981000   -2.067400
C       7.323600   -5.059700   -1.010900
C       6.399700   -5.347400    0.050100
C       7.053100   -3.260200    1.128700
C       6.349900   -4.478100    1.128700
C       9.169300   -4.478100   -3.072200
C       8.462800   -5.701800   -3.072200
C       8.961500   -3.559800   -2.067400
C       8.043600   -3.812600   -1.010900
C       8.216000   -1.431100   -0.050100
C       7.830800   -2.868600    0.050100
C       8.872300   -0.720000    1.010900
C       9.540800   -1.397900    2.067400
C      10.179900    0.706500    3.072200
C      10.179900   -0.706500    3.072200
C       7.738200    0.703200   -1.128700
C       7.738200   -0.703200   -1.128700
C       8.216000    1.431100   -0.050100
C       8.872300    0.720000    1.010900
C       9.540800    1.397900    2.067400
C       8.961500    3.559800   -2.067400
C       8.043600    3.812600   -1.010900
C       7.830800    2.868600    0.050100
C       6.349900    4.478100    1.128700
C       7.053100    3.260200    1.128700
C       8.462800    5.701800   -3.072200
C       9.169300    4.478100   -3.072200
C       7.563700    5.981000   -2.067400
C       7.323600    5.059700   -1.010900
C       5.347400    6.399700   -0.050100
C       6.399700    5.347400    0.050100
C       5.059700    7.323600    1.010900
C       5.981000    7.563700    2.067400
C       5.701800    8.462800    3.072200
C       4.478100    6.349900   -1.128700
H       4.267000    9.887200    3.860300
H       2.563400    6.888700   -1.945300
H       2.628500    9.518500    2.059000
H       2.482900    9.557500   -2.059000
H      -1.224400    7.247500    1.945300
H       1.224400    7.247500    1.945300
H      -1.248300   10.696100   -3.860300
H       1.248300   10.696100   -3.860300
H      -2.482900    9.557500   -2.059000
H      -2.628500    9.518500    2.059000
H      -6.429100    8.638900    3.860300
H      -4.267000    9.887200    3.860300
H      -4.684100    5.664300   -1.945300
H      -2.563400    6.888700   -1.945300
H      -6.929000    7.035600    2.059000
H      -7.035600    6.929000   -2.059000
H      -6.888700    2.563400    1.945300
H      -5.664300    4.684100    1.945300
H      -9.887200    4.267000   -3.860300
H      -8.638900    6.429100   -3.860300
H      -9.518500    2.628500   -2.059000
H      -9.557500    2.482900    2.059000
H     -10.696100   -1.248300    3.860300
H     -10.696100    1.248300    3.860300
H      -7.247500   -1.224400   -1.945300
H      -7.247500    1.224400   -1.945300
H      -9.557500   -2.482900    2.059000
H      -9.518500   -2.628500   -2.059000
H      -5.664300   -4.684100    1.945300
H      -6.888700   -2.563400    1.945300
H      -8.638900   -6.429100   -3.860300
H      -9.887200   -4.267000   -3.860300
H      -7.035600   -6.929000   -2.059000
H      -6.929000   -7.035600    2.059000
H      -4.267000   -9.887200    3.860300
H      -6.429100   -8.638900    3.860300
H      -2.563400   -6.888700   -1.945300
H      -4.684100   -5.664300   -1.945300
H      -2.628500   -9.518500    2.059000
H      -2.482900   -9.557500   -2.059000
H       1.224400   -7.247500    1.945300
H      -1.224400   -7.247500    1.945300
H       1.248300  -10.696100   -3.860300
H      -1.248300  -10.696100   -3.860300
H       2.482900   -9.557500   -2.059000
H       2.628500   -9.518500    2.059000
H       6.429100   -8.638900    3.860300
H       4.267000   -9.887200    3.860300
H       4.684100   -5.664300   -1.945300
H       2.563400   -6.888700   -1.945300
H       6.929000   -7.035600    2.059000
H       7.035600   -6.929000   -2.059000
H       6.888700   -2.563400    1.945300
H       5.664300   -4.684100    1.945300
H       9.887200   -4.267000   -3.860300
H       8.638900   -6.429100   -3.860300
H       9.518500   -2.628500   -2.059000
H       9.557500   -2.482900    2.059000
H      10.696100    1.248300    3.860300
H      10.696100   -1.248300    3.860300
H       7.247500    1.224400   -1.945300
H       7.247500   -1.224400   -1.945300
H       9.557500    2.482900    2.059000
H       9.518500    2.628500   -2.059000
H       5.664300    4.684100    1.945300
H       6.888700    2.563400    1.945300
H       8.638900    6.429100   -3.860300
H       9.887200    4.267000   -3.860300
H       7.035600    6.929000   -2.059000
H       6.929000    7.035600    2.059000
H       6.429100    8.638900    3.860300
H       4.684100    5.664300   -1.945300
208
13CN
C      11.212000    0.558900   -3.035000
C       8.831800    0.355300    1.196100
C       9.371000   -0.332400    0.120000
C       9.934900    0.430400   -0.958600
C      10.666700   -0.184200   -2.012000
C      10.336200   -2.352600    2.158500
C       9.455100   -2.712200    1.101600
C       9.139300   -1.803600    0.035400
C       7.848800   -3.574300   -1.036100
C       8.406600   -2.283400   -1.039200
C      10.076000   -4.530700    3.175800
C      10.641400   -3.235700    3.169900
C       9.219100   -4.915500    2.169200
C       8.881000   -4.033200    1.106200
C       7.099900   -5.615700    0.132100
C       8.002500   -4.430600    0.042400
C       6.977900   -6.585300   -0.919800
C       7.943100   -6.691100   -1.959200
C       6.728600   -8.527100   -2.959500
C       7.825400   -7.636100   -2.953500
C       5.116000   -6.566400    1.184400
C       6.208300   -5.679700    1.191000
C       4.878100   -7.419100    0.118500
C       5.860000   -7.493000   -0.926200
C       5.772900   -8.453900   -1.971300
C       3.767400   -9.381200    2.126300
C       2.973000   -8.868900    1.063300
C       3.536700   -8.065500    0.015800
C       1.360100   -8.041600   -1.083600
C       2.732000   -7.731300   -1.061700
C       1.842300  -10.478900    3.093700
C       3.220300  -10.166100    3.116200
C       1.040900  -10.000000    2.081900
C       1.568500   -9.187300    1.040600
C      -0.745700   -8.697700    0.029200
C       0.745700   -8.697700   -0.029200
C      -1.568600   -9.187300   -1.040600
C      -1.041000  -10.000000   -2.081900
C      -3.220400  -10.166100   -3.116200
C      -1.842400  -10.478900   -3.093700
C      -2.732000   -7.731300    1.061700
C      -1.360100   -8.041600    1.083600
C      -3.536800   -8.065400   -0.015800
C      -2.973100   -8.868900   -1.063300
C      -3.767400   -9.381200   -2.126300
C      -5.772900   -8.453900    1.971300
C      -5.860000   -7.493000    0.926200
C      -4.878100   -7.419100   -0.118500
C      -6.208300   -5.679700   -1.191000
C      -5.116100   -6.566400   -1.184400
C      -7.825500   -7.636000    2.953500
C      -6.728600   -8.527100    2.959500
C      -7.943100   -6.691000    1.959200
C      -6.978000   -6.585300    0.919800
C      -8.002500   -4.430600   -0.042400
C      -7.100000   -5.615600   -0.132100
C      -8.881100   -4.033100   -1.106200
C      -9.219200   -4.915500   -2.169200
C     -10.641500   -3.235600   -3.169800
C     -10.076100   -4.530600   -3.175700
C      -8.406600   -2.283400    1.039200
C      -7.848800   -3.574200    1.036100
C      -9.139300   -1.803500   -0.035400
C      -9.455100   -2.712100   -1.101600
C     -10.336200   -2.352500   -2.158500
C     -10.666700   -0.184100    2.012000
C      -9.934900    0.430500    0.958700
C      -9.371000   -0.332300   -0.120000
C      -8.676100    1.753500   -1.176100
C      -8.831800    0.355400   -1.196100
C     -11.048200    1.962300    3.058600
C     -11.212000    0.558900    3.035000
C     -10.344400    2.592700    2.057100
C      -9.771400    1.860700    0.981000
C      -8.492600    3.887800    0.051000
C      -9.051200    2.510500   -0.077500
C      -8.618800    4.889800   -0.969000
C      -9.588300    4.786400   -2.004100
C      -8.873400    6.896500   -2.943200
C      -9.715600    5.762100   -2.967200
C      -6.794400    5.261500    1.132700
C      -7.642800    4.140900    1.116000
C      -6.770300    6.174700    0.089300
C      -7.756200    6.043400   -0.947100
C      -7.919400    7.029300   -1.959000
C      -5.926100    8.128200    2.233600
C      -5.108100    7.853600    1.103000
C      -5.590100    7.082600   -0.010300
C      -3.480700    7.504800   -1.155700
C      -4.792800    6.994500   -1.139900
C      -4.100100    9.266900    3.333400
C      -5.442300    8.825400    3.317700
C      -3.280900    9.031200    2.252500
C      -3.756800    8.352300    1.096200
C      -2.920900    8.113300   -0.046300
C       3.280900    9.031200   -2.252500
C       4.100200    9.266900   -3.333400
C       3.480800    7.504800    1.155700
C       2.921000    8.113200    0.046200
C       5.108200    7.853500   -1.103100
C       3.756900    8.352200   -1.096200
C       5.926200    8.128200   -2.233600
C       5.442400    8.825400   -3.317700
C       4.792900    6.994500    1.139900
C       6.770300    6.174600   -0.089300
C       5.590200    7.082500    0.010300
C       6.794500    5.261500   -1.132700
C       8.873400    6.896400    2.943200
C       7.919400    7.029200    1.959000
C       8.618800    4.889700    0.969000
C       7.756200    6.043400    0.947100
C       8.492600    3.887800   -0.051000
C       7.642800    4.140900   -1.116000
C      10.344400    2.592700   -2.057100
C      11.048200    1.962200   -3.058500
C       9.715600    5.762000    2.967300
C       9.588300    4.786300    2.004100
C       8.676100    1.753400    1.176100
C       9.051300    2.510500    0.077500
C       9.771400    1.860600   -0.981000
C       0.702900    7.095900    0.008100
C       1.431400    8.271900    0.016700
C       0.721000    9.516400    0.017000
C      -0.720900    9.516500   -0.017000
C      -1.431300    8.271900   -0.016700
C      -0.702800    7.095900   -0.008200
C       1.398600   10.766200    0.061000
C       0.706300   11.955800    0.036200
C      -0.706200   11.955800   -0.036200
C      -1.398500   10.766300   -0.060900
H      11.779600    0.066500   -3.820100
H       8.410800   -0.203900    2.026400
H      10.808300   -1.259800   -1.986600
H      10.785900   -1.365200    2.145200
H       7.194600   -3.862900   -1.853500
H       8.164500   -1.612400   -1.857900
H      10.328600   -5.228600    3.969600
H      11.328300   -2.940700    3.958700
H       8.800900   -5.916800    2.164600
H       8.795200   -6.019500   -1.945800
H       6.646200   -9.279400   -3.739400
H       8.583800   -7.705100   -3.728800
H       4.388000   -6.505800    1.988100
H       6.291600   -4.958900    1.999200
H       4.941100   -9.150700   -1.967800
H       4.828900   -9.156900    2.135500
H       0.752800   -7.670900   -1.904200
H       3.145200   -7.129800   -1.866100
H       1.417200  -11.108800    3.870500
H       3.851300  -10.556200    3.910300
H      -0.013200  -10.256200    2.056600
H       0.013100  -10.256200   -2.056600
H      -3.851400  -10.556200   -3.910300
H      -1.417200  -11.108800   -3.870500
H      -3.145300   -7.129800    1.866100
H      -0.752800   -7.670900    1.904200
H      -4.829000   -9.156800   -2.135500
H      -4.941100   -9.150600    1.967800
H      -6.291600   -4.958900   -1.999200
H      -4.388000   -6.505800   -1.988100
H      -8.583800   -7.705000    3.728800
H      -6.646200   -9.279400    3.739400
H      -8.795300   -6.019400    1.945800
H      -8.800900   -5.916700   -2.164600
H     -11.328300   -2.940700   -3.958600
H     -10.328600   -5.228500   -3.969600
H      -8.164500   -1.612300    1.857900
H      -7.194600   -3.862900    1.853500
H     -10.786000   -1.365100   -2.145200
H     -10.808300   -1.259700    1.986600
H      -8.140700    2.230600   -1.991800
H      -8.410800   -0.203800   -2.026400
H     -11.489400    2.545900    3.862100
H     -11.779500    0.066600    3.820100
H     -10.234000    3.672300    2.066300
H     -10.248700    3.925200   -2.011800
H      -8.986900    7.671500   -3.696500
H     -10.473900    5.666700   -3.739800
H      -6.062700    5.346700    1.930100
H      -7.542900    3.399300    1.903000
H      -7.286000    7.910100   -1.932100
H      -6.955400    7.784500    2.224300
H      -2.861800    7.333300   -2.032000
H      -5.141600    6.423100   -1.994800
H      -3.714900    9.798900    4.199100
H      -6.092000    9.033800    4.163500
H      -2.253900    9.379100    2.268300
H       2.254000    9.379100   -2.268300
H       3.715000    9.798900   -4.199100
H       2.861900    7.333300    2.032000
H       6.955400    7.784500   -2.224300
H       6.092100    9.033700   -4.163500
H       5.141700    6.423100    1.994800
H       6.062800    5.346600   -1.930100
H       8.986900    7.671400    3.696500
H       7.286000    7.910100    1.932100
H       7.542900    3.399300   -1.903000
H      10.234100    3.672200   -2.066200
H      11.489400    2.545800   -3.862100
H      10.473900    5.666600    3.739800
H      10.248700    3.925100    2.011800
H       8.140800    2.230600    1.991800
H       1.231200    6.147100    0.005100
H      -1.231200    6.147100   -0.005200
H       2.483000   10.766100    0.113500
H       1.245800   12.898500    0.069800
H      -1.245700   12.898500   -0.069700
H      -2.482900   10.766100   -0.113500
224
14CN
C       2.762500   11.277600    3.070600
C       2.034500    8.913500   -1.113600
C       1.488000    9.608000   -0.046400
C       2.361200   10.025700    1.013800
C       1.912700   10.869800    2.067300
C      -0.229600   11.054100   -2.062800
C      -0.799300   10.277900   -1.015700
C       0.002200    9.720500    0.037000
C      -2.033100    8.899900    1.099800
C      -0.641500    9.105800    1.098700
C      -2.408100   11.393200   -3.055600
C      -1.010000   11.599000   -3.057400
C      -2.995800   10.646300   -2.059600
C      -2.224000   10.067500   -1.014300
C      -4.217300    8.761800   -0.045000
C      -2.828400    9.301600    0.038800
C      -5.175100    8.906300    1.014600
C      -4.993100    9.843800    2.068800
C      -7.094800    9.191300    3.070600
C      -5.926000    9.985500    3.071300
C      -5.700400    7.148100   -1.113600
C      -4.536900    7.938700   -1.112900
C      -6.584100    7.153900   -0.046400
C      -6.366200    8.097000    1.013800
C      -7.305800    8.272600    2.067300
C      -8.785500    6.712600   -2.062800
C      -8.533900    5.783300   -1.015700
C      -7.598400    6.062400    0.037000
C      -8.225800    3.959500    1.099800
C      -7.519200    5.175800    1.098700
C     -10.409000    5.220800   -3.055600
C      -9.698200    6.442200   -3.057400
C     -10.191500    4.295700   -2.059600
C      -9.257700    4.538200   -1.014300
C      -9.479700    2.165700   -0.045000
C      -9.035800    3.588100    0.038800
C     -10.189800    1.506900    1.014600
C     -10.809400    2.233700    2.068800
C     -11.609600    0.183800    3.070600
C     -11.501800    1.592800    3.071300
C      -9.142700    0.000000   -1.113600
C      -9.035500    1.402700   -1.112900
C      -9.698200   -0.687200   -0.046400
C     -10.299800    0.071100    1.013800
C     -11.022900   -0.554000    2.067300
C     -10.725800   -2.683600   -2.062800
C      -9.842400   -3.066300   -1.015700
C      -9.477300   -2.160900    0.037000
C      -8.224300   -3.962500    1.099800
C      -8.734700   -2.651700    1.098700
C     -10.571600   -4.883000   -3.055600
C     -11.083400   -3.565700   -3.057400
C      -9.712700   -5.289700   -2.059600
C      -9.320200   -4.408500   -1.014300
C      -7.603700   -6.061200   -0.045000
C      -8.439000   -4.827300    0.038800
C      -7.531400   -7.027200    1.014600
C      -8.486000   -7.058400    2.068800
C      -7.382100   -8.962200    3.070600
C      -8.416500   -7.999400    3.071300
C      -5.700400   -7.148100   -1.113600
C      -6.730200   -6.189700   -1.112900
C      -5.509400   -8.010900   -0.046400
C      -6.477400   -8.008400    1.013800
C      -6.439500   -8.963500    2.067300
C      -4.589400  -10.059000   -2.062800
C      -3.739300   -9.606900   -1.015700
C      -4.219600   -8.756900    0.037000
C      -2.029800   -8.900700    1.099800
C      -3.372800   -8.482400    1.098700
C      -2.773600  -11.309700   -3.055600
C      -4.122600  -10.888600   -3.057400
C      -1.920100  -10.891800   -2.059600
C      -2.364400  -10.035500   -1.014300
C      -0.001900   -9.723900   -0.045000
C      -1.487500   -9.607700    0.038800
C       0.798300  -10.269700    1.014600
C       0.227600  -11.035400    2.068800
C       2.404200  -11.359400    3.070600
C       1.006500  -11.567800    3.071300
C       2.034500   -8.913500   -1.113600
C       0.643100   -9.121000   -1.112900
C       2.828100   -9.302100   -0.046400
C       2.222600  -10.057400    1.013800
C       2.993000  -10.623300    2.067300
C       5.003000   -9.859800   -2.062800
C       5.179500   -8.913300   -1.015700
C       4.215600   -8.758800    0.037000
C       5.693300   -7.136400    1.099800
C       4.528900   -7.925700    1.098700
C       7.113000   -9.220000   -3.055600
C       5.942600  -10.012100   -3.057400
C       7.318400   -8.292200   -2.059600
C       6.371900   -8.105600   -1.014300
C       7.601200   -6.064300   -0.045000
C       6.584200   -7.153300    0.038800
C       8.526900   -5.778900    1.014600
C       8.769700   -6.702600    2.068800
C      10.380200   -5.202800    3.070600
C       9.671700   -6.425500    3.071300
C       8.237300   -3.966900   -1.113600
C       7.532100   -5.184100   -1.112900
C       9.036000   -3.588700   -0.046400
C       9.248900   -4.533000    1.013800
C      10.171700   -4.283500    2.067300
C      10.828000   -2.236000   -2.062800
C      10.198100   -1.507800   -1.015700
C       9.476300   -2.165200    0.037000
C       9.129200    0.001700    1.099800
C       9.020200   -1.400800    1.098700
C      11.643400   -0.187500   -3.055600
C      11.532900   -1.596300   -3.057400
C      11.046000    0.551700   -2.059600
C      10.310000   -0.072000   -1.014300
C       9.480500    2.161900   -0.045000
C       9.697800    0.687700    0.038800
C       9.834500    3.063500    1.014600
C      10.708100    2.677500    2.068800
C      10.539600    4.871700    3.070600
C      11.053800    3.555400    3.071300
C       8.237300    3.966900   -1.113600
C       8.749300    2.656600   -1.112900
C       8.439600    4.827100   -0.046400
C       9.310600    4.404900    1.013800
C       9.690900    5.281800    2.067300
C       8.499300    7.071600   -2.062800
C       7.537300    7.033000   -1.015700
C       7.601200    6.058900    0.037000
C       5.690600    7.138500    1.099800
C       6.719200    6.178900    1.098700
C       7.406100    8.986300   -3.055600
C       8.438700    8.021500   -3.057400
C       6.455800    8.980100   -2.059600
C       6.484500    8.015800   -1.014300
C       4.220800    8.760100   -0.045000
C       5.508800    8.010800    0.038800
C       3.736600    9.599000    1.014600
C       4.583100   10.041300    2.068800
C       4.112200   10.859000    3.071300
C       3.378100    8.496800   -1.112900
H       2.398100   11.932900    3.857200
H       1.388100    8.596700   -1.926800
H       0.881400   11.207100    2.058500
H       0.841400   11.227700   -2.055300
H      -2.477000    8.326100    1.908000
H      -0.049500    8.685400    1.906400
H      -3.021700   11.835600   -3.835800
H      -0.551800   12.199000   -3.839100
H      -4.071400   10.504000   -2.049700
H      -4.105100   10.467200    2.061600
H      -7.834300    9.315000    3.857200
H      -5.769300   10.718200    3.858500
H      -5.855700    6.445200   -1.926800
H      -3.825800    7.824800   -1.926000
H      -8.212500    7.676600    2.058500
H      -8.253500    7.658200   -2.055300
H      -8.054000    3.254600    1.908000
H      -6.821300    5.376600    1.906400
H     -11.137500    5.016900   -3.835800
H      -9.881600    7.174600   -3.839100
H     -10.750800    3.366000   -2.049700
H     -10.743100    3.316700    2.061600
H     -12.167400   -0.317300    3.857200
H     -11.976900    2.172100    3.858500
H      -8.690000   -0.559700   -1.926800
H      -8.503000    1.887500   -1.926000
H     -11.122200   -1.634500    2.058500
H     -11.133400   -1.678000   -2.055300
H      -7.566100   -4.267700    1.908000
H      -8.456600   -1.980900    1.906400
H     -10.866400   -5.579600   -3.835800
H     -11.770400   -3.252500   -3.839100
H      -9.334700   -6.306700   -2.049700
H      -9.291300   -6.331300    2.061600
H      -7.338100   -9.710700    3.857200
H      -9.165600   -8.009600    3.858500
H      -4.980600   -7.143100   -1.926800
H      -6.777200   -5.471100   -1.926000
H      -5.656700   -9.714800    2.058500
H      -5.629600   -9.750700   -2.055300
H      -1.380800   -8.576300    1.908000
H      -3.723900   -7.846700    1.906400
H      -2.412800  -11.974600   -3.835800
H      -4.795800  -11.230300   -3.839100
H      -0.889300  -11.230300   -2.049700
H      -0.843000  -11.211800    2.061600
H       3.016900  -11.791700    3.857200
H       0.547500  -12.159900    3.858500
H       2.479300   -8.347600   -1.926800
H       0.051900   -8.709800   -1.926000
H       4.068400  -10.479600    2.058500
H       4.113400  -10.480900   -2.055300
H       5.844300   -6.426800    1.908000
H       3.813000   -7.803800    1.906400
H       7.857800   -9.352400   -3.835800
H       5.790100  -10.751500   -3.839100
H       8.225700   -7.697300   -2.049700
H       8.240100   -7.649500    2.061600
H      11.100100   -4.993300    3.857200
H       9.848400   -7.153500    3.858500
H       8.072300   -3.266200   -1.926800
H       6.842000   -5.389900   -1.926000
H      10.729900   -3.353100    2.058500
H      10.758900   -3.318700   -2.055300
H       8.668500    0.562200    1.908000
H       8.478600   -1.884400    1.906400
H      12.211200    0.312300   -3.835800
H      12.015900   -2.176600   -3.839100
H      11.146600    1.631900   -2.049700
H      11.118300    1.673000    2.061600
H      10.824700    5.565100    3.857200
H      11.733200    3.239600    3.858500
H       7.586600    4.274700   -1.926800
H       8.479900    1.988800   -1.926000
H       9.311600    6.298400    2.058500
H       9.302800    6.342500   -2.055300
H       4.965200    7.127900    1.908000
H       6.759600    5.453900    1.906400
H       7.369400    9.741900   -3.835800
H       9.193500    8.037400   -3.839100
H       5.673900    9.732300   -2.049700
H       5.624100    9.735700    2.061600
H       4.782700   11.193300    3.858500
H       3.732300    7.869800   -1.926000
240
15CN
C      12.662600    0.459900    3.162700
C      12.114900   -0.296300    2.151000
C      11.356400    0.301600    1.106600
C      10.651200   -1.959100    0.095400
C      10.793300   -0.474800    0.038300
C      11.034300   -2.816900   -0.990700
C      11.889900   -2.370700   -2.035800
C      11.785300   -4.536600   -3.106100
C      12.258800   -3.205800   -3.066400
C       9.491300   -3.843100    1.121700
C       9.953100   -2.514200    1.156100
C       9.708900   -4.658800    0.023300
C      10.556400   -4.174300   -1.028700
C      10.955600   -5.004800   -2.112300
C       9.867700   -7.015400    1.908200
C       8.879300   -6.939600    0.888200
C       8.896700   -5.904600   -0.105300
C       6.975400   -6.953000   -1.177300
C       7.988600   -5.978600   -1.148800
C       8.848300   -9.015500    2.805900
C       9.855600   -8.025000    2.844000
C       7.872000   -8.973000    1.836000
C       7.847900   -7.944800    0.853300
C       5.559200   -8.656600   -0.089300
C       6.839500   -7.893300   -0.168100
C       5.010700   -9.369900   -1.209700
C       5.794800   -9.687300   -2.353700
C       3.878600  -10.672900   -3.448400
C       5.249300  -10.329400   -3.442200
C       3.427800   -8.917300    1.064600
C       4.772800   -8.501600    1.040200
C       2.823200   -9.494200   -0.037800
C       3.627500   -9.770600   -1.194100
C       3.091200  -10.397500   -2.353600
C       1.280100  -12.115800    0.009600
C       0.611100  -10.860700   -0.013700
C       1.331000   -9.621200   -0.032600
C      -0.793500   -8.428000    0.005200
C       0.613200   -8.439100   -0.019000
C      -0.835800  -13.288600   -0.030000
C       0.578100  -13.299800    0.002800
C      -1.518800  -12.093600   -0.033700
C      -0.830000  -10.849400   -0.007000
C      -3.020000   -9.447300    0.022700
C      -1.530100   -9.598600    0.015700
C      -3.616300   -8.857300   -1.077300
C      -4.090900  -10.617000    3.431700
C      -3.300500  -10.352700    2.336300
C      -5.202800   -9.286800    1.199000
C      -3.827200   -9.712700    1.179600
C      -5.740200   -8.560300    0.081600
C      -4.953600   -8.417400   -1.049300
C      -8.064700   -8.824200   -1.838500
C      -9.044500   -8.844000   -2.805600
C      -5.455000  -10.248200    3.429100
C      -5.990500   -9.592900    2.343500
C      -7.119100   -6.832500    1.178600
C      -7.005000   -7.772100    0.166100
C      -9.027600   -6.773700   -0.881700
C      -8.016900   -7.799900   -0.852800
C     -10.020500   -6.826400   -1.898900
C     -10.031700   -7.833200   -2.837600
C      -8.112000   -5.837200    1.155600
C      -9.805500   -4.477500   -0.010100
C      -9.020800   -5.741000    0.114600
C      -9.573900   -3.666700   -1.109300
C     -11.867000   -4.308900    3.127000
C     -11.051800   -4.795600    2.130100
C     -11.084800   -2.606200    1.009200
C     -10.637800   -3.974100    1.045200
C     -10.687200   -1.757200   -0.078700
C     -10.005900   -2.327800   -1.142000
C     -12.124000   -0.065600   -2.129200
C     -12.660200    0.701200   -3.139100
C     -12.309900   -2.967400    3.089500
C     -11.925800   -2.140700    2.057800
C     -10.182400    0.388200    1.031000
C     -10.797200   -0.270200   -0.022100
C     -11.133200    1.941000   -1.108400
C     -11.348600    0.517000   -1.088600
C     -11.701900    2.698300   -2.169700
C     -12.446000    2.098000   -3.160100
C      -9.975200    1.779200    1.013200
C      -9.843900    3.952300   -0.152300
C     -10.373700    2.559900   -0.059500
C      -8.997700    4.264800   -1.203700
C     -11.170900    5.691000    2.904000
C     -10.988400    4.743700    1.922000
C      -9.244900    6.132200    0.881400
C     -10.030500    4.925600    0.886000
C      -8.283000    6.350000   -0.161400
C      -8.229700    5.443800   -1.208000
C      -7.910400    8.536500   -2.200500
C      -7.674400    9.453300   -3.199800
C     -10.399800    6.875300    2.899500
C      -9.462800    7.086800    1.913500
C      -6.349400    7.371800    0.988800
C      -7.228800    7.403900   -0.081200
C      -5.781400    9.135400   -1.123900
C      -6.984500    8.344200   -1.137600
C      -5.573900   10.072200   -2.174500
C      -6.493300   10.229300   -3.186800
C      -5.174300    8.145400    1.002600
C      -3.454300    9.533700   -0.104200
C      -4.838700    8.976900   -0.053300
C      -2.621600    9.133400   -1.136200
C      -3.172200   11.678900    2.969000
C      -3.712700   10.898200    1.972300
C      -1.484300   10.598700    0.975100
C      -2.899700   10.334700    0.949800
C      -0.642600   10.059800   -0.054900
C      -1.238600    9.392500   -1.112100
C       1.191600   11.381200   -2.039900
C       2.019400   11.889800   -3.014900
C      -1.782900   11.936900    2.994300
C      -0.963900   11.409400    2.021900
C       1.431800    9.374500    1.103400
C       0.847300   10.047100    0.043100
C       3.108600   10.277400   -0.963500
C       1.698000   10.566200   -0.989500
C       3.930900   10.821900   -1.988800
C       3.404000   11.607600   -2.988800
C       2.810000    9.091100    1.128300
C       5.023000    8.888800    0.045000
C       3.649300    9.471500    0.094000
C       5.343000    8.047400   -1.007800
C       6.701200   10.121000    3.174100
C       5.779300    9.978200    2.161900
C       7.155500    8.218100    1.132800
C       5.968300    9.033100    1.115400
C       7.381900    7.269500    0.079900
C       6.502700    7.251100   -0.990600
C       9.611700    6.904300   -1.910800
C      10.545400    6.672200   -2.895300
C       7.866300    9.321300    3.191000
C       8.084300    8.395800    2.195700
C       8.342400    5.292600    1.212400
C       8.415000    6.195300    0.164200
C      10.135000    4.734200   -0.878300
C       9.373700    5.956300   -0.877000
C      11.090400    4.531300   -1.912700
C      11.292800    5.472800   -2.896400
C       9.086500    4.098200    1.211300
C      10.428900    2.363600    0.071800
C       9.927600    3.766700    0.161600
C      10.018800    1.590500   -1.002100
C      12.478000    1.860900    3.181500
C      11.751200    2.475900    2.187200
C      11.170900    1.729800    1.124300
C      10.197100    0.195500   -1.018000
H      13.248600   -0.019700    3.942200
H      12.273500   -1.369400    2.128300
H      12.268300   -1.354400   -1.998800
H      12.086900   -5.195100   -3.916300
H      12.924800   -2.844400   -3.845400
H       8.860100   -4.199500    1.930600
H       9.662900   -1.881400    1.989800
H      10.607000   -6.032200   -2.134200
H      10.652000   -6.265700    1.925700
H       6.224200   -6.902200   -1.959700
H       7.994600   -5.206700   -1.912800
H       8.851100   -9.819100    3.537500
H      10.629300   -8.068200    3.605900
H       7.109800   -9.744300    1.799300
H       6.846500   -9.420700   -2.352500
H       3.446300  -11.161200   -4.317600
H       5.872700  -10.569900   -4.299200
H       2.830000   -8.713800    1.948600
H       5.172000   -7.966500    1.896700
H       2.041800  -10.670600   -2.361600
H       2.365200  -12.124900    0.031200
H      -1.314800   -7.475400    0.024100
H       1.149400   -7.494700   -0.035000
H      -1.383600  -14.226900   -0.049600
H       1.111000  -14.246700    0.019900
H      -2.604000  -12.085300   -0.055200
H      -3.016500   -8.662200   -1.961900
H      -3.666000  -11.115900    4.298600
H      -2.256200  -10.645000    2.341600
H      -5.344400   -7.872800   -1.903600
H      -7.318000   -9.610800   -1.806200
H      -9.065700   -9.645100   -3.539600
H      -6.081100  -10.479800    4.286500
H      -7.037000   -9.306700    2.344900
H      -6.365100   -6.799700    1.959200
H     -10.789500   -6.060900   -1.911900
H     -10.808400   -7.858500   -3.597200
H      -8.099800   -5.067400    1.921700
H      -8.954100   -4.037100   -1.920700
H     -12.180700   -4.960500    3.938100
H     -10.726800   -5.830700    2.150600
H      -9.705100   -1.701800   -1.977000
H     -12.305100   -1.135100   -2.104800
H     -13.259600    0.233400   -3.915500
H     -12.964400   -2.591100    3.871200
H     -12.280900   -1.116000    2.022500
H      -9.764900   -0.192500    1.848200
H     -11.553800    3.773200   -2.177100
H     -12.880400    2.700700   -3.953200
H      -9.405500    2.234400    1.818200
H      -8.851100    3.540900   -2.000200
H     -11.917700    5.533600    3.677600
H     -11.593900    3.843300    1.917100
H      -7.511800    5.598500   -2.008300
H      -8.826500    7.955100   -2.203200
H      -8.403300    9.589600   -3.994200
H     -10.555700    7.626000    3.669700
H      -8.885000    8.005100    1.902400
H      -6.523900    6.669100    1.798400
H      -4.676400   10.681600   -2.157000
H      -6.316600   10.960000   -3.971600
H      -4.473300    8.020000    1.822800
H      -3.028600    8.530700   -1.943000
H      -3.816600   12.107500    3.731900
H      -4.781700   10.715500    1.945500
H      -0.614100    8.984400   -1.901700
H       0.131800   11.613200   -2.051900
H       1.609800   12.519600   -3.800200
H      -1.362500   12.562800    3.776900
H       0.099900   11.622700    2.033300
H       0.800500    8.981000    1.895000
H       4.996700   10.620600   -1.961500
H       4.055600   12.021300   -3.753800
H       3.206600    8.485000    1.937700
H       4.640000    7.932600   -1.827900
H       6.539000   10.858500    3.955600
H       4.894400   10.605700    2.141400
H       6.664100    6.542500   -1.797900
H       9.052000    7.833800   -1.902300
H      10.717100    7.418100   -3.666900
H       8.597300    9.446100    3.985400
H       8.988500    7.796100    2.201300
H       7.626600    5.463200    2.011400
H      11.677900    3.619100   -1.905300
H      12.037300    5.299100   -3.668700
H       8.924100    3.378900    2.008900
H       9.462000    2.056800   -1.809700
H      12.921700    2.455100    3.975900
H      11.626000    3.553700    2.192900
H       9.771100   -0.377000   -1.836700
256
16CN
C      -3.805900   11.069900    1.016800
C      -2.893200   10.722600   -0.035200
C      -3.361100    9.953000   -1.087300
C      -1.398000   12.371200   -2.061600
C      -0.706600   13.024600   -3.056500
C      -4.331500   12.303600    3.056500
C      -3.442700   11.964500    2.061600
C      -0.703600   10.481600    1.087300
C      -1.430400   11.013500    0.035200
C       0.720000   11.683700   -1.016800
C      -0.720000   11.683700   -1.016800
C       1.398000   12.371200   -2.061600
C       0.706600   13.024600   -3.056500
C       0.703600   10.481600    1.087300
C       2.893200   10.722600   -0.035200
C       1.430400   11.013500    0.035200
C       3.361100    9.953000   -1.087300
C       4.331500   12.303600    3.056500
C       3.442700   11.964500    2.061600
C       5.136400   10.518800    1.016800
C       3.805900   11.069900    1.016800
C       5.536200    9.627800   -0.035200
C       4.661100    9.414500   -1.087300
C       7.759200    9.736300   -2.061600
C       8.710100    9.709500   -3.056500
C       5.637200   11.762800    3.056500
C       6.025900   10.894500    2.061600
C       6.914100    7.909100    1.087300
C       6.776300    8.799200    0.035200
C       8.770800    7.752500   -1.016800
C       7.752500    8.770800   -1.016800
C       9.736300    7.759200   -2.061600
C       9.709500    8.710100   -3.056500
C       7.909100    6.914100    1.087300
C       9.627800    5.536200   -0.035200
C       8.799200    6.776300    0.035200
C       9.414500    4.661100   -1.087300
C      11.762800    5.637200    3.056500
C      10.894500    6.025900    2.061600
C      11.069900    3.805900    1.016800
C      10.518800    5.136400    1.016800
C      10.722600    2.893200   -0.035200
C       9.953000    3.361100   -1.087300
C      12.371200    1.398000   -2.061600
C      13.024600    0.706600   -3.056500
C      12.303600    4.331500    3.056500
C      11.964500    3.442700    2.061600
C      10.481600    0.703600    1.087300
C      11.013500    1.430400    0.035200
C      11.683700   -0.720000   -1.016800
C      11.683700    0.720000   -1.016800
C      12.371200   -1.398000   -2.061600
C      13.024600   -0.706600   -3.056500
C      10.481600   -0.703600    1.087300
C      10.722600   -2.893200   -0.035200
C      11.013500   -1.430400    0.035200
C       9.953000   -3.361100   -1.087300
C      12.303600   -4.331500    3.056500
C      11.964500   -3.442700    2.061600
C      10.518800   -5.136400    1.016800
C      11.069900   -3.805900    1.016800
C       9.627800   -5.536200   -0.035200
C       9.414500   -4.661100   -1.087300
C       9.736300   -7.759200   -2.061600
C       9.709500   -8.710100   -3.056500
C      11.762800   -5.637200    3.056500
C      10.894500   -6.025900    2.061600
C       7.909100   -6.914100    1.087300
C       8.799200   -6.776300    0.035200
C       7.752500   -8.770800   -1.016800
C       8.770800   -7.752500   -1.016800
C       7.759200   -9.736300   -2.061600
C       8.710100   -9.709500   -3.056500
C       6.914100   -7.909100    1.087300
C       5.536200   -9.627800   -0.035200
C       6.776300   -8.799200    0.035200
C       4.661100   -9.414500   -1.087300
C       5.637200  -11.762800    3.056500
C       6.025900  -10.894500    2.061600
C       3.805900  -11.069900    1.016800
C       5.136400  -10.518800    1.016800
C       2.893200  -10.722600   -0.035200
C       3.361100   -9.953000   -1.087300
C       1.398000  -12.371200   -2.061600
C       0.706600  -13.024600   -3.056500
C       4.331500  -12.303600    3.056500
C       3.442700  -11.964500    2.061600
C       0.703600  -10.481600    1.087300
C       1.430400  -11.013500    0.035200
C      -0.720000  -11.683700   -1.016800
C       0.720000  -11.683700   -1.016800
C      -1.398000  -12.371200   -2.061600
C      -0.706600  -13.024600   -3.056500
C      -0.703600  -10.481600    1.087300
C      -2.893200  -10.722600   -0.035200
C      -1.430400  -11.013500    0.035200
C      -3.361100   -9.953000   -1.087300
C      -4.331500  -12.303600    3.056500
C      -3.442700  -11.964500    2.061600
C      -5.136400  -10.518800    1.016800
C      -3.805900  -11.069900    1.016800
C      -5.536200   -9.627800   -0.035200
C      -4.661100   -9.414500   -1.087300
C      -7.759200   -9.736300   -2.061600
C      -8.710100   -9.709500   -3.056500
C      -5.637200  -11.762800    3.056500
C      -6.025900  -10.894500    2.061600
C      -6.914100   -7.909100    1.087300
C      -6.776300   -8.799200    0.035200
C      -8.770800   -7.752500   -1.016800
C      -7.752500   -8.770800   -1.016800
C      -9.736300   -7.759200   -2.061600
C      -9.709500   -8.710100   -3.056500
C      -7.909100   -6.914100    1.087300
C      -9.627800   -5.536200   -0.035200
C      -8.799200   -6.776300    0.035200
C      -9.414500   -4.661100   -1.087300
C     -11.762800   -5.637200    3.056500
C     -10.894500   -6.025900    2.061600
C     -11.069900   -3.805900    1.016800
C     -10.518800   -5.136400    1.016800
C     -10.722600   -2.893200   -0.035200
C      -9.953000   -3.361100   -1.087300
C     -12.371200   -1.398000   -2.061600
C     -13.024600   -0.706600   -3.056500
C     -12.303600   -4.331500    3.056500
C     -11.964500   -3.442700    2.061600
C     -10.481600   -0.703600    1.087300
C     -11.013500   -1.430400    0.035200
C     -11.683700    0.720000   -1.016800
C     -11.683700   -0.720000   -1.016800
C     -12.371200    1.398000   -2.061600
C     -13.024600    0.706600   -3.056500
C     -10.481600    0.703600    1.087300
C     -10.722600    2.893200   -0.035200
C     -11.013500    1.430400    0.035200
C      -9.953000    3.361100   -1.087300
C     -12.303600    4.331500    3.056500
C     -11.964500    3.442700    2.061600
C     -10.518800    5.136400    1.016800
C     -11.069900    3.805900    1.016800
C      -9.627800    5.536200   -0.035200
C      -9.414500    4.661100   -1.087300
C      -9.736300    7.759200   -2.061600
C      -9.709500    8.710100   -3.056500
C     -11.762800    5.637200    3.056500
C     -10.894500    6.025900    2.061600
C      -7.909100    6.914100    1.087300
C      -8.799200    6.776300    0.035200
C      -7.752500    8.770800   -1.016800
C      -8.770800    7.752500   -1.016800
C      -7.759200    9.736300   -2.061600
C      -8.710100    9.709500   -3.056500
C      -6.914100    7.909100    1.087300
C      -5.536200    9.627800   -0.035200
C      -6.776300    8.799200    0.035200
C      -4.661100    9.414500   -1.087300
C      -5.637200   11.762800    3.056500
C      -6.025900   10.894500    2.061600
C      -5.136400   10.518800    1.016800
H      -2.682700    9.686700   -1.892700
H      -2.482800   12.387300   -2.053500
H      -1.248400   13.551800   -3.837200
H      -4.032700   12.998000    3.837200
H      -2.446600   12.394500    2.053500
H      -1.228400    9.976000    1.892700
H       2.482800   12.387300   -2.053500
H       1.248400   13.551800   -3.837200
H       1.228400    9.976000    1.892700
H       2.682700    9.686700   -1.892700
H       4.032700   12.998000    3.837200
H       2.446600   12.394500    2.053500
H       4.952600    8.746500   -1.892700
H       7.003600   10.514800   -2.053500
H       8.699800   10.465300   -3.837200
H       6.339400   12.042500    3.837200
H       7.034200   10.494300    2.053500
H       6.185500    7.922700    1.892700
H      10.514800    7.003600   -2.053500
H      10.465300    8.699800   -3.837200
H       7.922700    6.185500    1.892700
H       8.746500    4.952600   -1.892700
H      12.042500    6.339400    3.837200
H      10.494300    7.034200    2.053500
H       9.686700    2.682700   -1.892700
H      12.387300    2.482800   -2.053500
H      13.551800    1.248400   -3.837200
H      12.998000    4.032700    3.837200
H      12.394500    2.446600    2.053500
H       9.976000    1.228400    1.892700
H      12.387300   -2.482800   -2.053500
H      13.551800   -1.248400   -3.837200
H       9.976000   -1.228400    1.892700
H       9.686700   -2.682700   -1.892700
H      12.998000   -4.032700    3.837200
H      12.394500   -2.446600    2.053500
H       8.746500   -4.952600   -1.892700
H      10.514800   -7.003600   -2.053500
H      10.465300   -8.699800   -3.837200
H      12.042500   -6.339400    3.837200
H      10.494300   -7.034200    2.053500
H       7.922700   -6.185500    1.892700
H       7.003600  -10.514800   -2.053500
H       8.699800  -10.465300   -3.837200
H       6.185500   -7.922700    1.892700
H       4.952600   -8.746500   -1.892700
H       6.339400  -12.042500    3.837200
H       7.034200  -10.494300    2.053500
H       2.682700   -9.686700   -1.892700
H       2.482800  -12.387300   -2.053500
H       1.248400  -13.551800   -3.837200
H       4.032700  -12.998000    3.837200
H       2.446600  -12.394500    2.053500
H       1.228400   -9.976000    1.892700
H      -2.482800  -12.387300   -2.053500
H      -1.248400  -13.551800   -3.837200
H      -1.228400   -9.976000    1.892700
H      -2.682700   -9.686700   -1.892700
H      -4.032700  -12.998000    3.837200
H      -2.446600  -12.394500    2.053500
H      -4.952600   -8.746500   -1.892700
H      -7.003600  -10.514800   -2.053500
H      -8.699800  -10.465300   -3.837200
H      -6.339400  -12.042500    3.837200
H      -7.034200  -10.494300    2.053500
H      -6.185500   -7.922700    1.892700
H     -10.514800   -7.003600   -2.053500
H     -10.465300   -8.699800   -3.837200
H      -7.922700   -6.185500    1.892700
H      -8.746500   -4.952600   -1.892700
H     -12.042500   -6.339400    3.837200
H     -10.494300   -7.034200    2.053500
H      -9.686700   -2.682700   -1.892700
H     -12.387300   -2.482800   -2.053500
H     -13.551800   -1.248400   -3.837200
H     -12.998000   -4.032700    3.837200
H     -12.394500   -2.446600    2.053500
H      -9.976000   -1.228400    1.892700
H     -12.387300    2.482800   -2.053500
H     -13.551800    1.248400   -3.837200
H      -9.976000    1.228400    1.892700
H      -9.686700    2.682700   -1.892700
H     -12.998000    4.032700    3.837200
H     -12.394500    2.446600    2.053500
H      -8.746500    4.952600   -1.892700
H     -10.514800    7.003600   -2.053500
H     -10.465300    8.699800   -3.837200
H     -12.042500    6.339400    3.837200
H     -10.494300    7.034200    2.053500
H      -7.922700    6.185500    1.892700
H      -7.003600   10.514800   -2.053500
H      -8.699800   10.465300   -3.837200
H      -6.185500    7.922700    1.892700
H      -4.952600    8.746500   -1.892700
H      -6.339400   12.042500    3.837200
H      -7.034200   10.494300    2.053500
160
Cs-10CN
C      -5.659400    6.681700   -2.826100
C      -7.986400   -3.232300   -3.812800
C       0.702800   -4.669000    2.977300
C       8.463700   -1.912900   -3.733200
C       4.496000    7.466100   -2.738100
C      -4.489900    7.469500   -2.737800
C      -8.465900   -1.905900   -3.733000
C      -0.707300   -4.668400    2.977200
C       7.982800   -3.238800   -3.812700
C       5.664900    6.677500   -2.826400
C      -3.581500    7.248200   -1.726400
C      -8.219400   -1.147100   -2.609700
C      -1.395200   -5.273500    1.950900
C       7.273300   -3.780200   -2.763400
C       5.901100    5.686100   -1.900100
C       3.587500    7.245500   -1.726600
C      -5.896300    5.690500   -1.899800
C      -7.277300   -3.774600   -2.763700
C       1.390300   -5.274500    1.951000
C       8.218200   -1.153700   -2.609900
C      -0.700300    6.074100   -0.873400
C      -4.985900    5.436700   -0.837800
C      -6.447800    1.204700   -1.363900
C      -7.017300   -3.027800   -1.582900
C      -3.125400   -5.282700   -1.490900
C       0.716600   -5.937500    0.886100
C       4.334500   -4.577600   -1.579100
C       7.492800   -1.677800   -1.505800
C       5.955000    2.510200   -1.244700
C       3.797900    6.234200   -0.749500
C       0.705400    6.073600   -0.873500
C      -3.792600    6.237000   -0.749400
C      -5.952800    2.514700   -1.244500
C      -7.494300   -1.672100   -1.505900
C      -4.338900   -4.575200   -1.579900
C      -0.722000   -5.936900    0.886100
C       3.120500   -5.284300   -1.490300
C       7.014400   -3.033200   -1.582600
C       6.449000    1.199900   -1.364000
C       4.990600    5.433000   -0.838000
C       1.435400    6.431400    0.250100
C      -2.856700    6.003300    0.316200
C      -6.152100    3.266800   -0.096900
C      -7.224500   -0.889400   -0.329200
C      -5.329800   -4.717500   -0.620900
C      -1.434700   -6.520600   -0.223900
C       2.864800   -6.164200   -0.452200
C       6.294100   -3.596200   -0.475100
C       7.169700    0.594500   -0.344100
C       5.236600    4.412300    0.142400
C       2.861900    6.001300    0.316100
C      -1.429900    6.432400    0.250200
C      -5.232600    4.416100    0.142600
C      -7.168900    0.599800   -0.343900
C      -6.297400   -3.591700   -0.475600
C      -2.870200   -6.162300   -0.452400
C       1.429000   -6.521600   -0.223800
C       5.325400   -4.721000   -0.620300
C       7.224100   -0.894800   -0.329200
C       6.155200    3.262300   -0.097200
C      -0.717300    6.985100    1.368700
C      -4.402700    4.364200    1.252200
C      -7.579100    1.419600    0.764000
C      -6.276600   -2.880900    0.714800
C      -3.956600   -6.511800    0.415400
C       0.703800   -7.170300   -1.205200
C       5.188000   -5.781700    0.338500
C       6.725900   -1.554700    0.785300
C       7.062200    2.751700    0.892600
C       3.238700    5.140800    1.336400
C       0.723300    6.984600    1.368700
C      -3.234100    5.143000    1.336500
C      -7.059300    2.756800    0.892900
C      -6.726800   -1.549900    0.785100
C      -5.193100   -5.777900    0.338200
C      -0.709800   -7.169900   -1.205200
C       3.951000   -6.514700    0.415400
C       6.274300   -2.885300    0.715200
C       7.580900    1.414000    0.763700
C       4.406700    4.361100    1.252000
C       1.400800    7.549500    2.483600
C      -7.475600    3.542700    2.001900
C      -6.247300   -6.131400    1.223600
C       3.836800   -7.560200    1.371400
C       8.496300    0.946100    1.745100
C      -1.394400    7.550500    2.483700
C      -8.494700    0.952300    1.745500
C      -3.843100   -7.557000    1.371700
C       6.241900   -6.136100    1.223800
C       7.479300    3.537400    2.001400
C      -0.703000    8.091200    3.545000
C      -8.882300    1.746700    2.802300
C      -4.890700   -7.878400    2.205800
C       6.099300   -7.163800    2.130200
C       8.368200    3.048500    2.933100
C       0.709800    8.090700    3.544900
C      -8.364700    3.054500    2.933700
C      -6.105500   -7.159000    2.130300
C       4.884100   -7.882500    2.205400
C       8.884700    1.740300    2.801600
H      -6.379000    6.867000   -3.619000
H      -8.188800   -3.829500   -4.697800
H       1.248500   -4.179500    3.779600
H       9.036900   -1.494300   -4.556000
H       4.319600    8.256500   -3.462700
H      -4.312900    8.259700   -3.462400
H      -9.038800   -1.486600   -4.555700
H      -1.252700   -4.178600    3.779400
H       8.184400   -3.836300   -4.697700
H       6.384600    6.862200   -3.619400
H      -2.692100    7.865400   -1.649600
H      -8.599900   -0.132500   -2.545100
H      -2.476700   -5.245800    1.953100
H       6.918500   -4.804900   -2.815900
H       6.808000    5.092600   -1.957800
H       2.698600    7.863400   -1.649700
H      -6.803600    5.097600   -1.957400
H      -6.923500   -4.799700   -2.816300
H       2.471900   -5.247700    1.953300
H       8.599700   -0.139500   -2.545400
H      -1.219100    5.664300   -1.734700
H      -6.135400    0.612000   -2.217700
H      -2.322100   -5.027500   -2.176100
H       4.427800   -3.797000   -2.328000
H       5.287000    2.884000   -2.014800
H       1.223900    5.663400   -1.734700
H      -5.284600    2.888000   -2.014700
H      -4.431700   -3.794800   -2.329100
H       2.317300   -5.028200   -2.175300
H       6.136000    0.607300   -2.217700
H      -4.580500    3.610000    2.013000
H      -5.756200   -3.296600    1.572500
H       1.230500   -7.621800   -2.041900
H       6.530700   -0.992700    1.693200
H       2.553700    4.960500    2.159400
H      -2.549200    4.962200    2.159400
H      -6.530900   -0.988200    1.693000
H      -1.236800   -7.621000   -2.041900
H       5.753600   -3.300200    1.573100
H       4.584000    3.606800    2.012900
H       2.486000    7.567300    2.475600
H      -7.094600    4.555200    2.091300
H      -7.183800   -5.585900    1.158100
H       2.903300   -8.113000    1.423300
H       8.908000   -0.052300    1.635900
H      -2.479600    7.569100    2.475800
H      -8.907300   -0.045700    1.636400
H      -2.909900   -8.110400    1.423900
H       7.178600   -5.591000    1.158700
H       7.099100    4.550200    2.090800
H      -1.244700    8.530900    4.378100
H      -9.596800    1.371100    3.529800
H      -4.786800   -8.690700    2.920100
H       6.925400   -7.428500    2.784800
H       8.684200    3.675100    3.762800
H       1.251900    8.530000    4.378000
H      -8.680100    3.681200    3.763600
H      -6.931800   -7.423200    2.784700
H       4.779700   -8.695000    2.919500
H       9.599000    1.364200    3.529200
160
TSop
C      -2.076500    8.195200   -2.773400
C      -9.681000    1.221600   -2.235700
C       6.900100   -6.774400   -1.904800
C       7.584000    4.028000   -3.493200
C      -0.681900    8.377900   -2.907400
C      -9.249500    2.561200   -2.115500
C       5.837100   -7.695200   -1.769600
C       8.249100    2.782600   -3.448800
C       0.180500    7.794700   -2.006100
C      -8.214800    2.879200   -1.264100
C       4.744200   -7.385500   -0.989000
C       8.067600    1.939300   -2.374600
C       6.754100    4.405500   -2.460600
C      -2.578800    7.426600   -1.746700
C      -9.058900    0.226300   -1.513700
C       6.859500   -5.573300   -1.232700
C       2.448800    5.501700   -1.314400
C      -1.721600    6.803900   -0.798400
C      -5.050100    3.760500   -0.817600
C      -7.981800    0.512800   -0.632000
C       1.676400   -6.598800   -0.982300
C       5.760400   -5.229600   -0.400000
C       6.734000   -0.778700   -1.252900
C       6.546000    3.566100   -1.332700
C       3.717100    4.894800   -1.385800
C      -0.300200    7.002400   -0.928000
C      -3.994900    4.690200   -0.857500
C      -7.559100    1.881800   -0.492000
C       0.299200   -6.653600   -1.270000
C       4.653000   -6.148600   -0.295000
C       6.422200   -2.146900   -1.124900
C       7.220100    2.292500   -1.289800
C       4.631500    4.997200   -0.347700
C       0.590800    6.417000    0.032600
C      -3.593400    5.388200    0.272200
C      -6.507400    2.211700    0.427000
C      -0.665400   -6.397300   -0.308300
C       3.504200   -5.792100    0.498700
C       6.604000   -2.816800    0.073600
C       7.029600    1.423000   -0.160700
C       5.698500    3.961500   -0.241700
C       2.052000    6.224500   -0.200200
C      -2.233600    6.000300    0.278600
C      -5.728600    3.482800    0.358200
C      -7.316200   -0.517200    0.121800
C       2.140700   -6.363800    0.303400
C       5.745400   -4.008200    0.347600
C       7.255400   -0.050000   -0.192700
C       3.041500    6.530300    0.794600
C      -1.345700    5.593400    1.263700
C      -5.466300    4.306900    1.503100
C      -6.439100   -0.122900    1.123500
C       1.172000   -6.397500    1.371500
C       4.719800   -3.811600    1.256800
C       7.708900   -0.779100    0.962400
C       5.708300    3.178100    0.902500
C       4.342000    5.919600    0.716600
C       0.038900    5.804200    1.146800
C      -4.403700    5.277500    1.455600
C      -6.047800    1.219000    1.277800
C      -0.235000   -6.336000    1.067300
C       3.612400   -4.671200    1.312600
C       7.358800   -2.166300    1.105400
C       6.357400    1.933800    0.941100
C       5.306300    6.251900    1.706800
C      -4.194800    6.104000    2.593700
C      -1.142100   -6.191400    2.155200
C       7.769200   -2.857400    2.277600
C       2.775800    7.429900    1.862900
C      -6.240900    4.201500    2.690700
C       1.571400   -6.460200    2.734500
C       8.482300   -0.169200    1.986900
C       3.737000    7.730600    2.802200
C      -6.004300    5.016800    3.774700
C       0.654600   -6.395300    3.759700
C       8.886000   -0.876800    3.098200
C       5.016700    7.137100    2.721800
C      -4.974100    5.982300    3.722900
C      -0.714300   -6.223400    3.463600
C       8.519000   -2.232900    3.249400
H      -2.755100    8.672100   -3.475600
H     -10.513200    0.976900   -2.890300
H       7.757700   -7.023300   -2.524000
H       7.739200    4.695300   -4.336700
H      -0.290900    8.991600   -3.714400
H      -9.746200    3.343600   -2.683000
H       5.885300   -8.655400   -2.276200
H       8.915800    2.495200   -4.257400
H       1.250700    7.952500   -2.095300
H      -7.897900    3.911400   -1.152400
H       3.940200   -8.105800   -0.876500
H       8.596000    0.992100   -2.331900
H       6.260200    5.371800   -2.484600
H      -3.651300    7.303100   -1.636100
H      -9.406000   -0.798900   -1.593700
H       7.686200   -4.873200   -1.309600
H       1.720300    5.276000   -2.087800
H      -5.247400    3.157300   -1.699100
H       2.373800   -6.610200   -1.813300
H       6.401900   -0.257200   -2.145200
H       3.920600    4.215800   -2.208400
H      -3.404600    4.764400   -1.765600
H      -0.006900   -6.779100   -2.304200
H       5.873500   -2.632900   -1.927200
H      -1.709200    4.991200    2.090300
H      -5.934500   -0.880200    1.715000
H       4.700500   -2.899400    1.845700
H       5.087500    3.463100    1.746100
H       0.696500    5.366200    1.891700
H      -5.266800    1.454400    1.994900
H       2.768200   -4.369900    1.921900
H       6.207800    1.303700    1.811500
H       6.294000    5.807300    1.639000
H      -3.414400    6.856900    2.552900
H      -2.196100   -6.060800    1.945400
H       7.498000   -3.903400    2.383400
H       1.797800    7.897700    1.914800
H      -7.045000    3.473100    2.720500
H       2.627100   -6.572100    2.959300
H       8.770500    0.870800    1.870500
H       3.515400    8.434600    3.599800
H      -6.619700    4.928000    4.666000
H       0.986000   -6.463600    4.792300
H       9.493200   -0.392200    3.858100
H       5.777200    7.387500    3.456500
H      -4.802600    6.637600    4.572700
H      -1.436300   -6.124400    4.269800
H       8.839300   -2.786000    4.128200
C      -7.304500   -1.946100   -0.283000
C      -7.094300   -2.273000   -1.609500
C      -7.277300   -3.044600    0.648500
C      -6.494800   -3.493300   -1.968900
H      -7.208000   -1.519500   -2.381900
C      -6.741000   -4.328700    0.253200
C      -7.860800   -2.895500    1.933300
C      -6.068500   -4.443900   -1.045900
H      -6.270700   -3.608400   -3.014400
C      -6.974600   -5.406700    1.148200
C      -8.001400   -3.960900    2.795400
H      -8.249100   -1.919900    2.207900
C      -4.807000   -5.250100   -1.251300
C      -7.582800   -5.235600    2.377000
H      -6.759200   -6.418900    0.840900
H      -8.476200   -3.826000    3.763300
C      -3.702600   -4.759700   -2.085400
C      -4.469500   -6.309200   -0.413700
H      -7.760000   -6.102000    3.008800
C      -2.341900   -5.059900   -1.696800
C      -3.846500   -3.960600   -3.256200
C      -3.153500   -6.761500   -0.203400
H      -5.230000   -6.812700    0.158200
C      -2.065400   -6.091700   -0.725300
C      -1.283300   -4.316800   -2.296700
C      -2.785400   -3.345200   -3.884100
H      -4.806300   -3.864700   -3.731400
H      -2.999400   -7.612200    0.453700
C      -1.489600   -3.463600   -3.353900
H      -0.281000   -4.442100   -1.910600
H      -2.962300   -2.760200   -4.782900
H      -0.657400   -2.918100   -3.790000
160
IMop
C      -6.166300    5.998800   -2.882800
C      -7.390200   -3.796100   -3.019300
C       1.025000   -3.127800   -2.200000
C       9.467800   -2.133400   -2.666300
C       3.928100    7.057700   -3.391000
C      -5.003300    6.799200   -2.935400
C      -8.131200   -2.596100   -3.037800
C      -0.373100   -3.270300   -2.321100
C       9.186700   -3.508800   -2.513300
C       5.164700    6.375300   -3.422100
C      -4.049200    6.699100   -1.947000
C      -8.164600   -1.799800   -1.914900
C      -1.009700   -4.288000   -1.651500
C       8.302500   -3.932500   -1.544200
C       5.511600    5.526500   -2.394500
C       3.065900    6.879000   -2.332100
C      -6.351800    5.117500   -1.841000
C      -6.747300   -4.199900   -1.869500
C       1.756900   -4.046700   -1.483600
C       8.875700   -1.211700   -1.831000
C      -1.125400    5.631800   -1.104400
C      -5.394800    4.993800   -0.797000
C      -6.719600    0.704800   -0.818500
C      -6.818600   -3.443300   -0.666500
C      -2.581600   -4.724400    0.939100
C       1.146300   -5.170100   -0.850100
C       5.386300   -5.085000   -0.995800
C       7.975100   -1.612000   -0.807600
C       5.999400    2.490100   -1.362100
C       3.388900    6.014200   -1.250600
C       0.278000    5.666200   -1.186900
C      -4.207200    5.804500   -0.853200
C      -6.259700    2.030200   -0.844000
C      -7.499700   -2.173700   -0.716100
C      -3.849500   -4.149200    1.092300
C      -0.287100   -5.236800   -0.872200
C       4.164400   -5.783800   -1.096500
C       7.658600   -3.013600   -0.673000
C       6.611000    1.222700   -1.294100
C       4.648800    5.315100   -1.284500
C       1.055200    6.192300   -0.166700
C      -3.222700    5.695600    0.188100
C      -6.484200    2.899700    0.211200
C      -7.451900   -1.285800    0.418300
C      -5.000000   -4.762100    0.615700
C      -0.975300   -6.226100   -0.083200
C       3.366000   -6.027100    0.008700
C       6.710000   -3.437800    0.325800
C       7.285900    0.806600   -0.157100
C       5.007700    4.441300   -0.202200
C       2.504300    5.837500   -0.132000
C      -1.805100    6.121600    0.000900
C      -5.587800    4.089000    0.302200
C      -7.448500    0.195800    0.249700
C      -6.193400   -3.856400    0.567900
C      -2.398500   -5.922000    0.268800
C       1.890300   -6.204400   -0.162600
C       5.880400   -4.673500    0.233400
C       7.399900   -0.659000    0.098200
C       6.053800    3.382600   -0.301100
C      -1.051000    6.828500    0.998000
C      -4.714500    4.171700    1.375600
C      -7.891800    1.128500    1.252900
C      -6.466000   -3.104900    1.702300
C      -3.562700   -6.672200   -0.095700
C       1.179900   -7.255000    0.395200
C       5.272600   -5.254400    1.406900
C       6.684700   -1.146100    1.179900
C       6.947900    3.081900    0.784400
C       2.968600    5.117100    0.957400
C       0.386900    6.864700    0.913400
C      -3.549100    4.960100    1.317600
C      -7.386100    2.479600    1.246300
C      -7.060600   -1.830300    1.632500
C      -4.875400   -6.102800    0.116300
C      -0.234600   -7.250300    0.472600
C       3.974000   -5.868400    1.309200
C       6.331000   -2.499400    1.279200
C       7.560800    1.782900    0.860000
C       4.195100    4.431900    0.922500
C       1.105100    7.585700    1.906600
C      -7.816800    3.371500    2.265500
C      -6.012100   -6.905200   -0.176100
C       3.340700   -6.269200    2.518400
C       8.425000    1.499800    1.952300
C      -1.684600    7.514700    2.070300
C      -8.823700    0.763900    2.261500
C      -3.471100   -7.967500   -0.675200
C       5.908100   -5.195700    2.675600
C       7.247000    4.030600    1.799900
C      -0.954300    8.203800    3.012700
C      -9.229300    1.661200    3.225700
C      -4.598000   -8.704100   -0.963100
C       5.291400   -5.665800    3.814200
C       8.102000    3.726400    2.836300
C       0.455600    8.239700    2.929800
C      -8.714400    2.976400    3.232800
C      -5.881500   -8.175100   -0.692800
C       3.980400   -6.179900    3.735500
C       8.695000    2.446500    2.915500
H      -6.921000    6.087600   -3.659700
H      -7.331400   -4.412000   -3.912800
H       1.530500   -2.291000   -2.674800
H      10.166400   -1.804500   -3.430900
H       3.663100    7.735800   -4.197800
H      -4.866500    7.503100   -3.751900
H      -8.665200   -2.296700   -3.935600
H      -0.946700   -2.568300   -2.920100
H       9.677000   -4.236400   -3.154500
H       5.848800    6.530900   -4.252000
H      -3.163800    7.325700   -1.981600
H      -8.715300   -0.864500   -1.928400
H      -2.087600   -4.379400   -1.715200
H       8.107000   -4.992800   -1.417400
H       6.470700    5.018600   -2.409300
H       2.125500    7.419700   -2.299700
H      -7.252700    4.513900   -1.792100
H      -6.194000   -5.129400   -1.876800
H       2.825300   -3.908200   -1.401900
H       9.111900   -0.156100   -1.926500
H      -1.678500    5.103900   -1.875300
H      -6.373400    0.032800   -1.595300
H      -1.712200   -4.160300    1.262000
H       5.836500   -4.716100   -1.911500
H       5.347600    2.704200   -2.203800
H       0.762800    5.162500   -2.017900
H      -5.595400    2.332000   -1.648000
H      -3.913600   -3.145500    1.498600
H       3.764000   -5.974800   -2.088100
H       6.409600    0.505400   -2.084700
H      -4.851200    3.507200    2.224000
H      -6.054300   -3.427100    2.654900
H       1.721600   -8.074700    0.858400
H       6.256700   -0.447200    1.891900
H       2.320400    4.979300    1.817700
H      -2.827400    4.878800    2.125000
H      -7.044500   -1.209300    2.522500
H      -0.730400   -8.020800    1.057300
H       5.621900   -2.777200    2.049600
H       4.451200    3.785600    1.756200
H       2.186900    7.630600    1.833800
H      -7.440300    4.389800    2.253900
H      -6.998000   -6.496100    0.025700
H       2.335200   -6.667800    2.477600
H       8.890400    0.520500    2.003700
H      -2.768600    7.505100    2.123200
H      -9.237500   -0.239600    2.247000
H      -2.485000   -8.375500   -0.874800
H       6.908300   -4.777700    2.733200
H       6.801600    5.018200    1.735100
H      -1.463700    8.732000    3.814100
H      -9.955700    1.359700    3.975500
H      -4.502600   -9.698100   -1.391500
H       5.808300   -5.630100    4.769300
H       8.328300    4.475700    3.590100
H       1.027900    8.795600    3.667700
H      -9.040300    3.682100    3.992100
H      -6.766500   -8.771700   -0.897000
H       3.473900   -6.515600    4.636600
H       9.373700    2.213100    3.731500
160
TSop_prime
C      -9.035300    0.648700    2.937600
C      -2.105700    8.139200    2.599700
C       7.674600   -5.823800    1.746600
C      -2.933500   -7.799100    3.480300
C      -8.968600   -0.757600    3.052100
C      -3.493700    7.882600    2.531500
C       8.626200   -4.794400    1.567000
C      -1.559100   -8.124600    3.452200
C      -8.307100   -1.498200    2.097300
C      -4.001300    7.093900    1.523000
C       8.296400   -3.657900    0.861400
C      -0.774400   -7.722700    2.393900
C      -3.494600   -7.080000    2.448200
C      -8.436400    1.285000    1.872500
C      -1.258000    7.623000    1.645400
C       6.420700   -5.706700    1.191100
C      -5.655400   -3.202900    1.318000
C      -7.748200    0.555400    0.865600
C      -5.082000    4.159300    0.811100
C      -1.750400    6.838200    0.566500
C       2.347200    4.564000    0.382600
C       6.049700   -4.557000    0.441400
C       1.562600   -5.776300    1.292200
C      -2.719200   -6.651600    1.336400
C      -4.733000   -4.262900    1.387200
C      -7.684400   -0.878500    0.980100
C      -5.938900    3.047000    0.876500
C      -3.158600    6.541300    0.520300
C       0.999000    4.872400    0.150300
C       7.003900   -3.484100    0.295100
C       2.868500   -5.253800    1.199200
C      -1.316300   -6.980500    1.309200
C      -4.583900   -5.165900    0.345400
C      -7.006900   -1.643100   -0.030300
C      -6.677200    2.630100   -0.221500
C      -3.670900    5.680300   -0.510500
C       0.595200    6.142000   -0.224400
C       3.619900   -5.395100    0.046800
C      -0.509300   -6.566600    0.194500
C      -3.300700   -5.918600    0.246400
C      -6.459500   -3.009600    0.204100
C      -7.124200    1.208900   -0.253100
C      -4.929500    4.894500   -0.355400
C      -0.881300    6.296600   -0.439000
C       3.349300    5.512500    0.248100
C       4.766100   -4.458400   -0.182400
C       0.978200   -6.465400    0.239600
C      -6.493900   -4.047800   -0.789000
C      -6.674500    0.414200   -1.297800
C      -5.841200    4.635200   -1.435200
C      -1.450900    5.643800   -1.517000
C       2.979400    6.845000   -0.133200
C       4.499300   -3.355100   -0.973000
C       1.806500   -6.813100   -0.883400
C      -2.522600   -5.703800   -0.881100
C      -5.549900   -5.132100   -0.718600
C      -6.619000   -0.986400   -1.189000
C      -6.723000    3.498600   -1.366700
C      -2.826400    5.341500   -1.556700
C       1.591000    7.157200   -0.380300
C       5.406100   -2.289800   -1.079700
C       3.128200   -6.255300   -0.988500
C      -1.153700   -6.018700   -0.905000
C      -5.607800   -6.146500   -1.712700
C      -7.621300    3.272800   -2.444600
C       1.250800    8.478100   -0.783100
C       3.914200   -6.570300   -2.130900
C      -7.441800   -4.041000   -1.848100
C      -5.905700    5.475800   -2.579300
C       3.937400    7.888700   -0.257800
C       1.360100   -7.688500   -1.911200
C      -7.472400   -5.046000   -2.789600
C      -6.794100    5.227900   -3.602600
C       3.566800    9.159600   -0.636600
C       2.158600   -7.991600   -2.991800
C      -6.545400   -6.109800   -2.721200
C      -7.662000    4.115500   -3.533800
C       2.211400    9.455300   -0.912200
C       3.445800   -7.419500   -3.107900
H      -9.570500    1.228500    3.684800
H      -1.707300    8.749800    3.405600
H       7.940300   -6.715400    2.308100
H      -3.551600   -8.128500    4.311200
H      -9.451600   -1.256900    3.887800
H      -4.160800    8.307300    3.276900
H       9.625700   -4.904100    1.979300
H      -1.123100   -8.704600    4.261200
H      -8.273000   -2.580500    2.175100
H      -5.067000    6.893500    1.472500
H       9.040900   -2.883800    0.708000
H       0.276800   -7.991200    2.364400
H      -4.554900   -6.848100    2.460400
H      -8.502900    2.364200    1.776300
H      -0.193800    7.827900    1.697900
H       5.693200   -6.505000    1.304100
H      -5.626500   -2.440600    2.090600
H      -4.418100    4.348000    1.648900
H       2.613000    3.548400    0.658200
H       0.959000   -5.512900    2.155400
H      -4.026200   -4.281500    2.211300
H      -5.900600    2.418900    1.761000
H       0.252000    4.093100    0.268100
H       3.236600   -4.617200    1.999400
H      -6.214400    0.882800   -2.162100
H      -0.805800    5.245500   -2.295400
H       3.531700   -3.272600   -1.459900
H      -2.944500   -5.161500   -1.721600
H      -6.122900   -1.546400   -1.975800
H      -3.196000    4.704900   -2.354700
H       5.099600   -1.403300   -1.624300
H      -0.567400   -5.706900   -1.763600
H      -4.906400   -6.972600   -1.651400
H      -8.300300    2.427900   -2.385400
H       0.208100    8.702900   -0.987900
H       4.907900   -6.140400   -2.210200
H      -8.164700   -3.232400   -1.890700
H      -5.251400    6.340900   -2.624100
H       4.977100    7.667700   -0.038100
H       0.374600   -8.134200   -1.822500
H      -8.218400   -5.027200   -3.579600
H      -6.836400    5.896100   -4.458500
H       4.318000    9.940200   -0.722400
H       1.799900   -8.676600   -3.755400
H      -6.580000   -6.906900   -3.459000
H      -8.370900    3.930900   -4.336500
H       1.928700   10.458200   -1.220700
H       4.069900   -7.659300   -3.964500
C       6.632600   -2.295700   -0.426800
C       7.366300   -1.004000   -0.380300
C       7.847800   -0.477100    0.803800
C       7.430400   -0.129600   -1.526300
C       8.000900    0.915500    0.971300
H       7.940900   -1.103300    1.685400
C       7.611400    1.291600   -1.353600
C       7.394800   -0.676800   -2.835700
C       7.622900    1.846100    0.006200
H       8.306800    1.242000    1.951000
C       7.856900    2.039300   -2.537600
C       7.581400    0.100900   -3.956800
H       7.263900   -1.748700   -2.939100
C       6.970100    3.157600    0.372500
C       7.842400    1.471600   -3.796500
H       8.167600    3.070100   -2.472500
H       7.575700   -0.349500   -4.945500
C       6.211800    3.356700    1.616600
C       6.764200    4.146300   -0.588000
H       8.067200    2.089700   -4.661700
C       5.091600    4.269300    1.615500
C       6.495500    2.741500    2.869200
C       5.674600    5.040800   -0.579600
H       7.370600    4.172400   -1.475700
C       4.740800    5.009700    0.433800
C       4.339800    4.474600    2.804700
C       5.754800    2.972600    4.010100
H       7.347900    2.097800    2.982200
H       5.500000    5.646100   -1.464800
C       4.654900    3.845700    3.985600
H       3.513900    5.176000    2.771100
H       6.044400    2.484000    4.936800
H       4.077800    4.038500    4.885600
160
TSpp
C       5.727300    6.481700   -2.988700
C      -4.310900    7.612900   -2.540300
C      -9.276000   -1.507900   -3.338400
C      -1.045800   -9.483200   -0.668200
C       6.807500    5.592200   -3.183300
C      -2.971700    8.062400   -2.513300
C      -9.434300   -0.109000   -3.225800
C      -2.440100   -9.325500   -0.847400
C       6.960900    4.500400   -2.358200
C      -2.092200    7.561500   -1.579300
C      -8.883300    0.565500   -2.157900
C      -3.003300   -8.069800   -0.820400
C       4.825700    6.262200   -1.971200
C      -4.742400    6.673000   -1.631000
C      -8.569000   -2.203000   -2.381300
C      -0.240300   -8.381500   -0.486500
C       4.952700    5.148400   -1.096200
C       0.462500    5.692300   -0.944800
C      -3.866000    6.136100   -0.648700
C      -6.470600    2.467500   -1.135800
C      -7.992800   -1.543900   -1.262500
C      -4.631600   -4.454300   -1.735100
C      -0.779200   -7.065300   -0.472100
C       3.679300   -5.926900   -1.380700
C       6.049900    4.238800   -1.298200
C       1.836700    5.408300   -1.036200
C      -2.499900    6.591600   -0.622600
C      -5.648300    3.605400   -1.048400
C      -8.155800   -0.117600   -1.146600
C      -5.759500   -3.613700   -1.666800
C      -2.208300   -6.907900   -0.618300
C       2.323800   -6.305600   -1.281600
C       6.209200    3.110100   -0.422900
C       2.688500    5.572000    0.044900
C      -1.594100    6.070900    0.364500
C      -5.529400    4.327500    0.129400
C      -7.586700    0.575000   -0.022100
C      -6.530300   -3.536000   -0.516100
C      -2.787300   -5.600300   -0.571600
C       1.541600   -5.895100   -0.217400
C       4.030900    4.922700   -0.017900
C      -0.110700    6.154500    0.230100
C      -4.312300    5.169000    0.314500
C      -7.205400    2.015000   -0.049000
C      -7.255600   -2.259700   -0.256100
C      -4.239900   -5.237900   -0.663800
C       0.049100   -5.907500   -0.303700
C       4.322500    3.919800    0.893800
C       0.760900    6.489800    1.322000
C      -3.452100    4.835200    1.350000
C      -7.292400    2.869700    1.104300
C      -6.942900   -1.582200    0.914600
C      -5.143500   -5.366800    0.445800
C      -0.556700   -4.661900   -0.289500
C       3.538100   -4.752800    0.740500
C       5.393900    3.028800    0.695800
C       2.167700    6.192800    1.230300
C      -2.116900    5.275900    1.372800
C      -6.443700    4.028500    1.196700
C      -7.107000   -0.191500    1.030000
C      -6.311100   -4.525700    0.505200
C      -1.944100   -4.512200   -0.419200
C       2.178300   -5.201200    0.869800
C       3.007500    6.544400    2.322800
C      -6.543800    4.852100    2.350900
C      -7.199200   -4.674000    1.604600
C       1.472000   -4.910000    2.070900
C       0.278900    7.126400    2.498900
C      -8.196900    2.605400    2.168000
C      -4.897200   -6.257600    1.526400
C       4.064800   -3.928900    1.776600
C       1.124000    7.453900    3.535500
C      -8.273600    3.432600    3.267100
C      -5.780800   -6.371600    2.576800
C       3.343200   -3.648000    2.914600
C       2.502900    7.158400    3.447200
C      -7.436700    4.566800    3.360300
C      -6.952200   -5.583000    2.609800
C       2.041600   -4.168200    3.079200
H       5.616100    7.348700   -3.634400
H      -5.004500    8.019500   -3.271400
H      -9.723100   -2.038400   -4.174800
H      -0.609800  -10.478600   -0.674800
H       7.526200    5.777700   -3.977000
H      -2.638300    8.814300   -3.223500
H     -10.002300    0.434300   -3.976100
H      -3.067200  -10.199100   -1.003700
H       7.803700    3.830800   -2.495600
H      -1.069200    7.922200   -1.549300
H      -9.020600    1.638200   -2.061900
H      -4.073900   -7.945300   -0.955800
H       4.008300    6.957300   -1.809900
H      -5.776100    6.342200   -1.639100
H      -8.462100   -3.280700   -2.458800
H       0.829200   -8.505000   -0.346600
H      -0.178500    5.439200   -1.783900
H      -6.402700    1.849400   -2.025700
H      -3.972500   -4.369700   -2.594800
H       4.240600   -6.221500   -2.263300
H       2.215300    4.949400   -1.944800
H      -4.983200    3.828200   -1.877400
H      -5.916800   -2.895600   -2.465300
H       1.865900   -6.840800   -2.109200
H       3.644000    3.743000    1.723200
H      -3.774300    4.114800    2.095800
H      -6.404300   -2.100000    1.701400
H       0.058100   -3.774100   -0.180500
H       5.508900    2.189400    1.375400
H      -1.452900    4.881000    2.135900
H      -6.692200    0.303200    1.902500
H      -2.370400   -3.514300   -0.386900
H       4.070000    6.337000    2.247600
H      -5.913700    5.733700    2.415200
H      -8.095200   -4.061500    1.633000
H       0.462400   -5.289500    2.183600
H      -0.776200    7.372200    2.560500
H      -8.850600    1.742200    2.090000
H      -4.003300   -6.871500    1.504200
H       5.060600   -3.520100    1.673700
H       0.732100    7.952200    4.418100
H      -8.986500    3.218500    4.058800
H      -5.578400   -7.074300    3.380700
H       3.782000   -3.025400    3.689700
H       3.168400    7.428800    4.262600
H      -7.506800    5.222300    4.224200
H      -7.656600   -5.691200    3.430100
H       1.485800   -3.971500    3.992100
C       4.283600   -5.099100   -0.446200
C       5.560400   -4.414400   -0.791800
C       5.629700   -3.730800   -1.991800
C       6.722000   -4.325900    0.042600
C       6.584500   -2.726300   -2.206700
H       4.834600   -3.844100   -2.723100
C       7.736600   -3.321100   -0.206700
C       6.918800   -5.287700    1.070100
C       7.507200   -2.310000   -1.240900
H       6.438200   -2.154500   -3.111400
C       8.936500   -3.466100    0.536600
C       8.080300   -5.339000    1.804600
H       6.135700   -6.021000    1.235800
C       7.845100   -0.822300   -1.230700
C       9.113700   -4.432700    1.505100
H       9.789000   -2.868500    0.271600
H       8.215500   -6.099000    2.569100
C       7.205700   -0.030000   -2.189700
C       8.477400   -0.034300   -0.172200
H      10.070600   -4.507500    2.014900
C       6.833300    1.305300   -1.990700
H       6.823200   -0.470000   -3.099300
C       7.972100    1.295600    0.114300
C       9.629600   -0.420600    0.558900
C       7.045200    1.931500   -0.775400
H       6.221400    1.785900   -2.747800
C       8.493300    2.018600    1.221500
C      10.151100    0.328600    1.593800
H      10.186700   -1.282100    0.234200
C       9.545300    1.541700    1.969200
H       8.078500    2.999500    1.429900
H      11.051300   -0.011600    2.098700
H       9.943200    2.125500    2.794500
160
IMpp
C      -3.163500   -7.912800    3.259200
C      -9.377900    0.693200    3.034500
C      -2.304400    9.343600   -1.421900
C       6.974400    4.114900    3.366700
C       6.771100   -5.732200    2.791700
C      -1.806600   -8.299400    3.185400
C      -9.272100   -0.713300    3.111300
C      -3.676300    9.089000   -1.194400
C       5.933300    5.066900    3.372600
C       7.656600   -4.631200    2.787200
C      -1.023900   -7.879000    2.133100
C      -8.510800   -1.399000    2.190800
C      -4.069900    7.905400   -0.611900
C       5.241000    5.348000    2.215400
C       7.582900   -3.689800    1.784600
C       5.828300   -5.866300    1.796500
C      -3.708600   -7.113100    2.279400
C      -8.707000    1.386000    2.050200
C      -1.354000    8.434300   -1.014900
C       7.255100    3.421100    2.211200
C       1.378700   -5.985100    1.063500
C      -2.934000   -6.660800    1.176300
C      -5.755400   -3.119500    1.416400
C      -7.902600    0.717400    1.088200
C      -5.361400    4.410600    1.411600
C      -1.716000    7.228200   -0.352500
C       2.550200    4.854600   -0.892200
C       6.546400    3.665700    1.003600
C       6.564900   -0.723400    0.915100
C       5.725300   -4.918500    0.741900
C       2.728200   -5.598600    0.988500
C      -1.550600   -7.056000    1.100200
C      -4.861700   -4.207800    1.404700
C      -7.817500   -0.721300    1.151700
C      -6.263500    3.330700    1.371000
C      -3.122200    6.925900   -0.205900
C       1.188900    5.181600   -0.817900
C       5.553600    4.710700    0.981600
C       6.612100    0.678200    0.955900
C       6.632000   -3.801500    0.733900
C       3.496500   -5.840500   -0.141000
C      -0.746500   -6.627700   -0.011100
C      -4.750200   -5.046600    0.305500
C      -7.060600   -1.436100    0.163900
C      -6.767100    2.858000    0.168300
C      -3.530500    5.658100    0.331800
C       0.737300    6.303200   -0.141400
C       4.886100    5.020300   -0.260200
C       7.184200    1.428500   -0.064000
C       6.558900   -2.833400   -0.324700
C       4.749100   -5.047600   -0.305400
C       0.745100   -6.627800    0.011200
C      -3.497700   -5.839800    0.141100
C      -6.559600   -2.832100    0.324700
C      -7.184000    1.429900    0.064000
C      -4.884900    5.021100    0.260200
C      -0.735900    6.303400    0.141300
C       3.531800    5.657600   -0.331900
C       6.767700    2.856700   -0.168300
C       7.060200   -1.437400   -0.164000
C       1.549100   -7.056400   -1.100000
C      -2.729400   -5.598000   -0.988400
C      -6.632800   -3.800200   -0.734000
C      -6.612000    0.679400   -0.956000
C      -5.552500    4.711700   -0.981600
C      -1.187700    5.181800    0.817800
C       3.123700    6.925300    0.205900
C       6.264300    3.329600   -1.371000
C       7.817200   -0.722800   -1.151800
C       4.860700   -4.208800   -1.404700
C       2.932600   -6.661400   -1.176100
C      -1.379900   -5.984800   -1.063400
C      -5.726300   -4.917400   -0.741900
C      -6.565100   -0.722100   -0.915200
C      -6.545500    3.667000   -1.003600
C      -2.549000    4.855000    0.892100
C       1.717500    7.227900    0.352500
C       5.362500    4.409700   -1.411600
C       7.902700    0.715900   -1.088300
C       5.754600   -3.120600   -1.416500
C       3.707100   -7.113900   -2.279300
C      -5.829300   -5.865100   -1.796600
C      -7.254300    3.422500   -2.211200
C       1.355700    8.434000    1.015100
C       8.707100    1.384300   -2.050300
C       1.022200   -7.879300   -2.133000
C      -7.583600   -3.688400   -1.784800
C      -5.239900    5.349000   -2.215400
C       4.071600    7.904700    0.611900
C       8.510400   -1.400700   -2.190900
C       1.804800   -8.299900   -3.185200
C      -7.657300   -4.629700   -2.787400
C      -5.932200    5.068100   -3.372600
C       3.678100    9.088400    1.194500
C       9.271700   -0.715100   -3.111500
C       3.161800   -7.913600   -3.259100
C      -6.772100   -5.730900   -2.791900
C      -6.973600    4.116300   -3.366600
C       2.306300    9.343100    1.422000
C       9.377800    0.691300   -3.034700
H      -3.781100   -8.257900    4.084000
H      -9.999000    1.229300    3.747100
H      -1.998900   10.263600   -1.913000
H       7.544200    3.921800    4.271600
H       6.840900   -6.480200    3.576900
H      -1.383500   -8.940700    3.954000
H      -9.806100   -1.255600    3.886900
H      -4.420400    9.824200   -1.488600
H       5.679500    5.588700    4.291500
H       8.404100   -4.533800    3.569800
H       0.013000   -8.192800    2.067800
H      -8.449200   -2.482300    2.231600
H      -5.124200    7.699400   -0.451900
H       4.452500    6.087800    2.242100
H       8.272800   -2.851900    1.772500
H       5.157900   -6.719900    1.794200
H      -4.756100   -6.833000    2.326800
H      -8.807100    2.464800    1.983200
H      -0.302200    8.638300   -1.185900
H       8.039100    2.670600    2.205500
H       0.792500   -5.661900    1.918500
H      -5.700300   -2.409800    2.237000
H      -4.909200    4.667300    2.365600
H       2.829300    3.897400   -1.319900
H       6.003600   -1.245300    1.684100
H       3.137900   -4.989200    1.788200
H      -4.147200   -4.299200    2.217300
H      -6.432100    2.768900    2.284100
H       0.463100    4.488300   -1.231200
H       6.066100    1.181000    1.745900
H      -3.138900   -4.988600   -1.788100
H      -6.065900    1.182200   -1.745900
H      -0.462000    4.488200    1.231000
H       6.432800    2.767800   -2.284100
H       4.146100   -4.300000   -2.217200
H      -0.793600   -5.661800   -1.918400
H      -6.004000   -1.244100   -1.684200
H      -2.828300    3.897700    1.319700
H       4.910400    4.666600   -2.365600
H       5.699600   -2.410800   -2.237000
H       4.754700   -6.834200   -2.326700
H      -5.159100   -6.718800   -1.794300
H      -8.038500    2.672100   -2.205500
H       0.303900    8.638100    1.186100
H       8.807400    2.463100   -1.983300
H      -0.014700   -8.192800   -2.067700
H      -8.273400   -2.850300   -1.772700
H      -4.451200    6.088700   -2.242100
H       5.125800    7.698500    0.452000
H       8.448400   -2.483900   -2.231700
H       1.381600   -8.941100   -3.953800
H      -8.404800   -4.532200   -3.570000
H      -5.678400    5.589900   -4.291400
H       4.422300    9.823400    1.488800
H       9.805500   -1.257500   -3.887200
H       3.779400   -8.258900   -4.083900
H      -6.841800   -6.478800   -3.577100
H      -7.543400    3.923300   -4.271500
H       2.000900   10.263100    1.913200
H       9.998900    1.227400   -3.747300
160
TSpp_prime
C      -7.416600   -4.752200   -3.308500
C       2.337700   -7.796200   -3.016900
C       3.533700    8.969400    0.030300
C      -6.966600    5.651200   -3.182400
C      -8.179000   -3.563200   -3.336100
C       0.955700   -8.086000   -3.068900
C       4.844400    8.457100    0.174800
C      -5.912400    6.589900   -3.126500
C      -8.068700   -2.647600   -2.312800
C       0.119400   -7.650300   -2.065300
C       5.051000    7.100000    0.276000
C      -5.008400    6.554000   -2.087600
C      -7.096100    4.697800   -2.196300
C      -6.561400   -5.001300   -2.257800
C       2.854700   -7.082500   -1.959100
C       2.454500    8.115100    0.006900
C      -6.877600    0.195300   -1.364700
C      -6.426300   -4.084400   -1.179900
C      -2.191500   -5.611900   -1.159700
C       2.024700   -6.624200   -0.899000
C       5.210500   -3.404100   -0.723000
C       2.624900    6.707900    0.125400
C      -2.031500    5.743900   -1.146100
C      -6.189500    4.635600   -1.103800
C      -6.691200    1.589000   -1.348900
C      -7.201400   -2.871700   -1.209300
C      -3.499200   -5.098400   -1.204800
C       0.615000   -6.910300   -0.956700
C       4.124800   -4.293600   -0.792400
C       3.963700    6.183700    0.240200
C      -0.625000    5.797300   -1.115900
C      -5.112200    5.589700   -1.048800
C      -7.027900    2.354400   -0.242000
C      -7.084600   -1.927200   -0.132300
C      -4.386100   -5.270900   -0.152700
C      -0.246700   -6.454400    0.099300
C       3.897500   -5.243100    0.191000
C       4.166900    4.767700    0.322900
C       0.065300    6.196400    0.014500
C      -4.178600    5.546400    0.043500
C      -6.325300    3.655600   -0.061500
C      -7.409300   -0.480300   -0.275700
C      -5.548500   -4.341200   -0.071400
C      -1.723000   -6.320300   -0.063500
C       2.558800   -5.902500    0.221200
C       1.509600    5.809200    0.121300
C      -2.792900    6.091400   -0.040700
C      -7.991400    0.302400    0.780300
C      -5.634400   -3.506000    1.032200
C      -2.666100   -6.684600    0.957500
C       1.720500   -5.641100    1.292700
C       6.009100   -4.507200    1.281000
C       1.755300    4.450100    0.206000
C      -2.123100    6.698300    1.077700
C      -5.538000    3.801300    1.071300
C      -7.798100    1.728500    0.797800
C      -6.388500   -2.319700    1.002100
C      -4.005000   -6.155000    0.913500
C       0.340200   -5.908500    1.231100
C       4.884500   -5.405800    1.219600
C       3.060700    3.938000    0.308000
C      -0.683600    6.730000    1.117100
C      -4.482000    4.727300    1.121300
C      -8.381700    2.479500    1.853500
C      -4.919300   -6.537100    1.932900
C       4.798100   -6.453400    2.177400
C      -0.050300    7.250100    2.279800
C      -8.760200   -0.290100    1.818400
C      -2.322400   -7.568400    2.016800
C       6.994300   -4.727500    2.282400
C      -2.843500    7.252800    2.170800
C      -9.319100    0.471700    2.821200
C      -3.237300   -7.919200    2.984600
C       6.879500   -5.757500    3.189700
C      -2.194400    7.786400    3.261800
C      -9.127300    1.871100    2.839400
C      -4.549500   -7.397200    2.943000
C       5.766500   -6.626200    3.140700
C      -0.783000    7.770200    3.322900
H      -7.514800   -5.477500   -4.111800
H       2.995300   -8.148600   -3.807000
H       3.379500   10.041200   -0.061000
H      -7.683700    5.689400   -3.998100
H      -8.862300   -3.376600   -4.160200
H       0.553900   -8.663200   -3.897300
H       5.690500    9.138500    0.203100
H      -5.821500    7.348900   -3.898900
H      -8.667500   -1.742300   -2.326100
H      -0.938900   -7.887800   -2.099400
H       6.057000    6.705900    0.383200
H      -4.208600    7.286200   -2.037300
H      -7.916700    3.987800   -2.229200
H      -5.989700   -5.923500   -2.229000
H       3.919100   -6.876200   -1.910900
H       1.448100    8.507600   -0.103200
H      -6.449900   -0.372700   -2.185000
H      -1.498700   -5.336500   -1.949000
H       5.279700   -2.608700   -1.458700
H      -2.516100    5.294700   -2.007400
H      -6.126700    2.043200   -2.157600
H      -3.771700   -4.443100   -2.026400
H       3.392700   -4.164300   -1.584200
H      -0.068600    5.411000   -1.965400
H      -4.993300   -3.690100    1.888900
H       2.111800   -5.108800    2.155000
H       0.916300    3.760600    0.206200
H      -5.634100    3.084500    1.880900
H      -6.299500   -1.630000    1.835700
H      -0.292100   -5.566400    2.044800
H       3.203900    2.863200    0.370800
H      -3.803100    4.688200    1.967200
H      -8.248000    3.556800    1.858100
H      -5.933200   -6.152200    1.890300
H       3.956100   -7.136100    2.123800
H       1.033100    7.247200    2.329200
H      -8.921800   -1.363300    1.795700
H      -1.320600   -7.985300    2.039400
H       7.863600   -4.078700    2.308500
H      -3.927900    7.260700    2.125900
H      -9.918500   -0.003100    3.593300
H      -2.953300   -8.608900    3.775000
H       7.654000   -5.910600    3.936500
H      -2.768000    8.218100    4.077700
H      -9.579100    2.469800    3.625800
H      -5.271900   -7.685700    3.701700
H       5.683900   -7.442300    3.853500
H      -0.273900    8.174700    4.193700
C       6.118600   -3.437500    0.326200
C       7.018600   -2.267600    0.498900
C       7.037500   -1.576000    1.697600
C       7.772600   -1.687700   -0.576400
C       7.445300   -0.234700    1.754800
H       6.570900   -2.004400    2.579200
C       8.287200   -0.336900   -0.472800
C       8.109900   -2.479500   -1.707500
C       7.862900    0.506600    0.644700
H       7.249900    0.253600    2.699000
C       9.254100    0.027500   -1.444400
C       8.985000   -2.036000   -2.672400
H       7.702800   -3.483100   -1.767000
C       7.490900    1.987900    0.633600
C       9.596400   -0.780400   -2.509200
H       9.826800    0.925100   -1.296300
H       9.245400   -2.673000   -3.513100
C       6.762600    2.455300    1.731500
C       7.482200    2.912200   -0.499800
H      10.365400   -0.452100   -3.203400
C       5.803400    3.476900    1.660000
H       6.799200    1.935100    2.678100
C       6.392600    3.861200   -0.628700
C       8.498300    3.015700   -1.485300
C       5.491000    4.082000    0.459500
H       5.205000    3.689300    2.541600
C       8.386600    3.820200   -2.599900
H       9.439500    2.523700   -1.314900
C       7.220500    4.579700   -2.813200
H       9.211200    3.873700   -3.305700
H       7.107500    5.178100   -3.712900
C       6.257600    4.608500   -1.832000
H       5.391900    5.252700   -1.940500
