27
eq-a HF/6-31G*
H        0.319500      1.996100      0.260600
C       -0.263800      1.096200      0.430900
C       -2.604900      0.134200      0.322800
C       -0.596900     -1.314600     -0.201100
C       -2.073800     -1.040300     -0.502300
C        0.273100     -0.066000     -0.420700
C       -1.739400      1.381400      0.129800
H       -2.608300     -0.140200      1.376700
H       -0.506200     -1.654000      0.828600
H       -2.189100     -0.816300     -1.561600
H        0.144500      0.220300     -1.465600
H       -1.835800      1.730600     -0.897100
H       -0.162400      0.854400      1.486800
H       -3.636300      0.346800      0.054100
H       -0.238700     -2.127300     -0.828500
H       -2.664200     -1.932100     -0.308400
H       -2.097300      2.187100      0.765400
C        1.782500     -0.356100     -0.242900
H        1.985900     -1.251700     -0.828400
C        2.207600     -0.654500      1.200600
H        1.626400     -1.456300      1.643000
H        2.108300      0.219800      1.836400
H        3.250300     -0.957000      1.228300
C        2.656400      0.760900     -0.827000
H        3.704400      0.475900     -0.808300
H        2.563000      1.684400     -0.263900
H        2.391000      0.972100     -1.858900

27
eq-g HF/6-31G*
H        0.140100      0.022800     -2.150800
C       -0.174300     -0.503500     -1.257000
C        0.107900     -2.685900      0.000000
C       -0.174300     -0.503500      1.257000
C        0.469800     -1.893400      1.255100
C        0.168000      0.317800      0.000000
C        0.469800     -1.893400     -1.255100
H       -0.960800     -2.895800      0.000000
H       -1.257100     -0.611200      1.324400
H        1.552200     -1.786400      1.310700
H        1.246800      0.487500      0.000000
H        1.552200     -1.786400     -1.310700
H       -1.257100     -0.611200     -1.324400
H        0.614600     -3.647400      0.000000
H        0.140100      0.022800      2.150800
H        0.167400     -2.437100      2.146300
H        0.167400     -2.437100     -2.146300
C       -0.518100      1.705700      0.000000
H       -1.595300      1.539300      0.000000
C       -0.174300      2.530600     -1.248700
H       -0.543500      2.078400     -2.161000
H        0.901500      2.655500     -1.348900
H       -0.613700      3.521100     -1.181300
C       -0.174300      2.530600      1.248700
H       -0.613700      3.521100      1.181300
H        0.901500      2.655500      1.348900
H       -0.543500      2.078400      2.161000

27
ax-a HF/6-31G*
H       -0.001100      2.158600      0.783800
C       -0.583800      1.245000      0.760400
C       -2.416300      0.000000     -0.462400
C       -0.583800     -1.245000      0.760400
C       -1.556300     -1.266900     -0.424600
C        0.327100      0.000000      0.770900
C       -1.556300      1.266900     -0.424600
H       -3.084100      0.000000      0.397800
H       -1.165100     -1.239500      1.681000
H       -1.006000     -1.361500     -1.358100
H       -1.006000      1.361500     -1.358100
H       -1.165100      1.239500      1.681000
H       -3.049200      0.000000     -1.345900
H       -0.001100     -2.158600      0.783800
H       -2.193700     -2.144800     -0.357100
H       -2.193700      2.144800     -0.357100
H        0.865500      0.000000      1.718500
C        1.410200      0.000000     -0.339600
H        0.925700      0.000000     -1.312500
C        2.300300      1.249200     -0.271700
H        1.752700      2.161300     -0.476400
H        3.100700      1.185300     -1.002600
H        2.759000      1.348800      0.709400
C        2.300300     -1.249200     -0.271700
H        1.752700     -2.161300     -0.476400
H        2.759000     -1.348800      0.709400
H        3.100700     -1.185300     -1.002600

27
ax-g HF/6-31G*
H       -0.265000     -2.255500     -0.714500
C       -0.727200     -1.274600     -0.791200
C       -2.415500      0.287500      0.253100
C       -0.263700      1.221200     -0.709600
C       -1.338000      1.365500      0.377100
C        0.368800     -0.184300     -0.834200
C       -1.794500     -1.109000      0.296600
H       -2.948800      0.415200     -0.688100
H       -0.731500      1.455200     -1.664400
H       -0.893900      1.310700      1.365800
H       -1.372800     -1.285100      1.281500
H       -1.239900     -1.259100     -1.751800
H       -3.151500      0.398800      1.045000
H        0.507000      1.972700     -0.566500
H       -1.787800      2.352200      0.298700
H       -2.563400     -1.864600      0.156400
H        0.777200     -0.237500     -1.840900
C        1.599400     -0.465400      0.072400
H        1.820000     -1.524200     -0.054300
C        2.833700      0.299700     -0.427000
H        3.034600      0.089600     -1.473300
H        3.715400      0.016700      0.140700
H        2.713200      1.373800     -0.321700
C        1.432100     -0.221000      1.577300
H        0.600300     -0.769800      2.000600
H        1.288500      0.831800      1.798400
H        2.328800     -0.539100      2.101400

27
eq-a B3LYP/6-31G*
H        0.329800      2.009100      0.258400
C       -0.261400      1.100700      0.429100
C       -2.610700      0.133800      0.329100
C       -0.597800     -1.317000     -0.212900
C       -2.081500     -1.041800     -0.505500
C        0.275700     -0.064100     -0.428000
C       -1.744000      1.386800      0.136500
H       -2.606000     -0.147700      1.392800
H       -0.499700     -1.662900      0.826400
H       -2.201800     -0.809100     -1.574100
H        0.147100      0.230200     -1.483500
H       -1.845900      1.741000     -0.900300
H       -0.152400      0.852700      1.494700
H       -3.655100      0.348100      0.067800
H       -0.234900     -2.136300     -0.848700
H       -2.677700     -1.943600     -0.314700
H       -2.103800      2.200700      0.779400
C        1.790900     -0.355200     -0.247700
H        1.998000     -1.252800     -0.851200
C        2.204000     -0.677000      1.198600
H        1.617300     -1.498600      1.623800
H        2.086300      0.193600      1.854800
H        3.259200     -0.972900      1.236900
C        2.666200      0.775400     -0.813400
H        3.727000      0.499000     -0.783900
H        2.555600      1.701900     -0.237100
H        2.407800      0.997700     -1.855900

27
eq-g B3LYP/6-31G*
H        0.129800      0.030800     -2.164900
C       -0.177500     -0.506200     -1.260900
C        0.118000     -2.694800      0.000000
C       -0.177500     -0.506200      1.260900
C        0.474700     -1.898100      1.260800
C        0.163800      0.318600      0.000000
C        0.474700     -1.898100     -1.260800
H       -0.960700     -2.912000      0.000000
H       -1.271500     -0.620200      1.323200
H        1.567600     -1.783700      1.317200
H        1.254400      0.490700      0.000000
H        1.567600     -1.783700     -1.317200
H       -1.271500     -0.620200     -1.323200
H        0.632500     -3.664500      0.000000
H        0.129800      0.030800      2.164900
H        0.174200     -2.449500      2.161300
H        0.174200     -2.449500     -2.161300
C       -0.520800      1.713300      0.000000
H       -1.609500      1.542600      0.000000
C       -0.177500      2.537900     -1.253500
H       -0.532700      2.069300     -2.176100
H        0.907900      2.679100     -1.345100
H       -0.634600      3.532700     -1.196100
C       -0.177500      2.537900      1.253500
H       -0.634600      3.532700      1.196100
H        0.907900      2.679100      1.345100
H       -0.532700      2.069300      2.176100

27
ax-a B3LYP/6-31G*
H       -0.008500     -2.172100      0.783700
C        0.584400     -1.251300      0.763000
C        2.422900      0.000000     -0.463000
C        0.584400      1.251300      0.763000
C        1.559600      1.270900     -0.426500
C       -0.327500     -0.000000      0.775800
C        1.559600     -1.270900     -0.426500
H        3.093900      0.000000      0.409300
H        1.171600      1.250300      1.693200
H        0.999600      1.359800     -1.368200
H        0.999600     -1.359800     -1.368200
H        1.171600     -1.250300      1.693200
H        3.067500      0.000000     -1.351600
H       -0.008500      2.172100      0.783700
H        2.200200      2.160400     -0.366700
H        2.200200     -2.160400     -0.366700
H       -0.874300     -0.000000      1.732300
C       -1.414400     -0.000000     -0.338800
H       -0.917800     -0.000000     -1.319500
C       -2.304200     -1.254200     -0.274100
H       -1.745800     -2.176200     -0.463500
H       -3.104000     -1.198300     -1.021900
H       -2.779800     -1.347600      0.711400
C       -2.304200      1.254200     -0.274100
H       -1.745800      2.176200     -0.463500
H       -2.779800      1.347600      0.711400
H       -3.104000      1.198300     -1.021900

27
ax-g B3LYP/6-31G*
H       -0.265200     -2.224000     -0.849500
C       -0.732300     -1.230000     -0.868900
C       -2.413600      0.282800      0.278000
C       -0.258400      1.266100     -0.649500
C       -1.327900      1.352800      0.455100
C        0.370000     -0.137500     -0.855300
C       -1.795600     -1.121100      0.237200
H       -2.955800      0.467000     -0.662100
H       -0.735700      1.558700     -1.596300
H       -0.869000      1.236000      1.444600
H       -1.359900     -1.352700      1.217600
H       -1.255800     -1.160800     -1.834100
H       -3.154500      0.352700      1.084900
H        0.526200      2.012000     -0.469900
H       -1.777900      2.354400      0.441500
H       -2.575300     -1.874600      0.064200
H        0.785200     -0.135000     -1.874000
C        1.605000     -0.472800      0.037000
H        1.843000     -1.525600     -0.180900
C        2.832100      0.353700     -0.388600
H        3.041600      0.240400     -1.459000
H        3.725500      0.036600      0.162600
H        2.690000      1.423000     -0.188400
C        1.418000     -0.362300      1.559500
H        0.590500     -0.975400      1.927900
H        1.235600      0.673200      1.869600
H        2.327800     -0.697200      2.073100

27
eq-a B3LYP-D3/6-31G*
H        0.339600      2.002900      0.266700
C       -0.256300      1.096700      0.430300
C       -2.604000      0.135700      0.333800
C       -0.598400     -1.316200     -0.214300
C       -2.080400     -1.036600     -0.508800
C        0.275400     -0.065100     -0.432900
C       -1.737100      1.387800      0.136700
H       -2.586900     -0.149400      1.396500
H       -0.502800     -1.654500      0.827500
H       -2.196400     -0.793800     -1.575600
H        0.142000      0.231800     -1.486900
H       -1.836800      1.735700     -0.902300
H       -0.150600      0.838600      1.493600
H       -3.650700      0.350800      0.082700
H       -0.235400     -2.139000     -0.845200
H       -2.680200     -1.937400     -0.325200
H       -2.095400      2.204700      0.776300
C        1.788400     -0.357300     -0.253800
H        1.999600     -1.249100     -0.864400
C        2.193600     -0.687100      1.192300
H        1.604400     -1.511200      1.608900
H        2.068300      0.181400      1.849600
H        3.249200     -0.980200      1.236100
C        2.662000      0.782400     -0.802100
H        3.723200      0.507500     -0.776000
H        2.548000      1.697700     -0.209100
H        2.402000      1.021700     -1.840500

27
eq-g B3LYP-D3/6-31G*
H        0.017300     -2.164400      0.130700
C       -0.480900     -1.260300     -0.234900
C       -2.685400      0.000000     -0.199600
C       -0.480900      1.260300     -0.234900
C       -1.937400      1.259100      0.254400
C        0.298000     -0.000000      0.200100
C       -1.937400     -1.259100      0.254400
H       -2.762500      0.000000     -1.297200
H       -0.468500      1.318400     -1.334800
H       -1.946500      1.305500      1.353700
H        0.343400     -0.000000      1.303100
H       -1.946500     -1.305500      1.353700
H       -0.468500     -1.318400     -1.334800
H       -3.711900      0.000000      0.189200
H        0.017300      2.164400      0.130700
H       -2.451200      2.161800     -0.100500
H       -2.451200     -2.161800     -0.100500
C        1.759400     -0.000000     -0.321600
H        1.713300      0.000000     -1.422600
C        2.536300     -1.253500      0.117600
H        2.114700     -2.174800     -0.294900
H        2.538400     -1.344900      1.212100
H        3.580500     -1.196100     -0.211400
C        2.536300      1.253500      0.117600
H        3.580500      1.196100     -0.211400
H        2.538400      1.344900      1.212100
H        2.114700      2.174800     -0.294900

27
ax-a B3LYP-D3/6-31G*
H       -0.005100     -2.171300      0.811100
C        0.586100     -1.250000      0.775100
C        2.402900      0.000000     -0.478200
C        0.586100      1.250000      0.775100
C        1.540300      1.271500     -0.430600
C       -0.325800     -0.000000      0.787700
C        1.540300     -1.271500     -0.430600
H        3.081500     -0.000000      0.388100
H        1.188300      1.240400      1.695500
H        0.962400      1.357200     -1.361400
H        0.962400     -1.357100     -1.361400
H        1.188300     -1.240500      1.695500
H        3.037600      0.000000     -1.373800
H       -0.005100      2.171300      0.811200
H        2.181500      2.161100     -0.383600
H        2.181500     -2.161100     -0.383600
H       -0.880600     -0.000000      1.739400
C       -1.399600     -0.000000     -0.337300
H       -0.892600     -0.000000     -1.311900
C       -2.286800     -1.255300     -0.279100
H       -1.723100     -2.174000     -0.468500
H       -3.084700     -1.201100     -1.029000
H       -2.762700     -1.350800      0.706000
C       -2.286700      1.255300     -0.279100
H       -1.723000      2.174000     -0.468600
H       -2.762700      1.350800      0.706000
H       -3.084600      1.201200     -1.029000

27
ax-g B3LYP-D3/6-31G*
H       -0.273300     -2.278900     -0.721600
C       -0.734400     -1.284800     -0.794100
C       -2.404300      0.300400      0.257700
C       -0.250700      1.214900     -0.737200
C       -1.315800      1.377100      0.363000
C        0.372500     -0.200400     -0.847300
C       -1.787300     -1.103400      0.311500
H       -2.942800      0.420600     -0.694700
H       -0.731900      1.442600     -1.699600
H       -0.855100      1.320500      1.356000
H       -1.340800     -1.265200      1.300500
H       -1.265400     -1.264200     -1.757500
H       -3.145900      0.426200      1.056900
H        0.536900      1.968000     -0.609900
H       -1.762800      2.376900      0.286400
H       -2.567800     -1.867300      0.198500
H        0.794800     -0.268500     -1.860800
C        1.593400     -0.475100      0.080900
H        1.816300     -1.547500     -0.031400
C        2.835100      0.292400     -0.407100
H        3.060000      0.068700     -1.456800
H        3.717000      0.028800      0.189000
H        2.695400      1.377000     -0.319500
C        1.392100     -0.208800      1.581300
H        0.537600     -0.751700      1.993800
H        1.241300      0.858800      1.778000
H        2.283000     -0.518900      2.141000

27
eq-a wB97x-D/6-31G*
H        0.343400      1.997000      0.263500
C       -0.252900      1.092000      0.428600
C       -2.594300      0.137500      0.331700
C       -0.596600     -1.313000     -0.211200
C       -2.073300     -1.033100     -0.506400
C        0.274100     -0.066700     -0.431600
C       -1.728200      1.384400      0.134700
H       -2.579400     -0.146100      1.393800
H       -0.502600     -1.649100      0.831100
H       -2.188400     -0.792400     -1.572900
H        0.140600      0.228800     -1.485500
H       -1.826700      1.732000     -0.903600
H       -0.148800      0.833700      1.491900
H       -3.638400      0.354100      0.077100
H       -0.234600     -2.135600     -0.841200
H       -2.673100     -1.931700     -0.319700
H       -2.085000      2.199900      0.774900
C        1.781000     -0.358100     -0.252500
H        1.992100     -1.251300     -0.859100
C        2.183500     -0.680100      1.190900
H        1.589700     -1.497500      1.612700
H        2.065200      0.194000      1.841600
H        3.236400     -0.979900      1.234600
C        2.651500      0.776700     -0.802600
H        3.711100      0.498200     -0.782600
H        2.543300      1.690800     -0.207200
H        2.385800      1.016800     -1.838400

27
eq-g wB97x-D/6-31G*
H       -0.018800      2.158500      0.148400
C        0.476500      1.257500     -0.227600
C        2.673500      0.000000     -0.207600
C        0.476500     -1.257500     -0.227600
C        1.931200     -1.254900      0.251400
C       -0.297300     -0.000000      0.204800
C        1.931200      1.254900      0.251400
H        2.742400      0.000000     -1.304900
H        0.456900     -1.322000     -1.326600
H        1.947300     -1.299700      1.349900
H       -0.345600     -0.000000      1.307300
H        1.947300      1.299700      1.349900
H        0.456900      1.322000     -1.326600
H        3.700800      0.000000      0.175100
H       -0.018800     -2.158500      0.148400
H        2.442100     -2.156300     -0.106900
H        2.442100      2.156300     -0.106900
C       -1.751100     -0.000000     -0.320600
H       -1.702000     -0.000000     -1.420600
C       -2.524900      1.250600      0.115100
H       -2.110700      2.168400     -0.311400
H       -2.515200      1.351200      1.208100
H       -3.571300      1.186400     -0.202900
C       -2.524900     -1.250600      0.115100
H       -3.571300     -1.186400     -0.202900
H       -2.515200     -1.351200      1.208100
H       -2.110700     -2.168400     -0.311400

27
ax-a wB97x-D/6-31G*
H       -0.008200     -2.166000      0.817600
C        0.583300     -1.245600      0.777200
C        2.386100      0.000000     -0.484000
C        0.583300      1.245600      0.777200
C        1.528000      1.268700     -0.429600
C       -0.324200     -0.000000      0.789100
C        1.528000     -1.268700     -0.429600
H        3.071200     -0.000000      0.376100
H        1.189200      1.233600      1.694300
H        0.946500      1.359000     -1.357100
H        0.946500     -1.359000     -1.357100
H        1.189200     -1.233600      1.694200
H        3.011600      0.000000     -1.384500
H       -0.008200      2.166000      0.817600
H        2.171700      2.155000     -0.381700
H        2.171700     -2.155000     -0.381700
H       -0.880700     -0.000000      1.738900
C       -1.389100      0.000000     -0.335900
H       -0.880700      0.000000     -1.309300
C       -2.271300     -1.252800     -0.279900
H       -1.706900     -2.167400     -0.484700
H       -3.075500     -1.192400     -1.021300
H       -2.736400     -1.357800      0.708800
C       -2.271300      1.252800     -0.279900
H       -1.706900      2.167400     -0.484700
H       -2.736400      1.357800      0.708800
H       -3.075500      1.192400     -1.021300

27
ax-g wB97x-D/6-31G*
H       -0.267600     -2.324200     -0.544000
C       -0.729900     -1.340100     -0.692500
C       -2.398400      0.311400      0.228700
C       -0.248600      1.149200     -0.821500
C       -1.315600      1.391600      0.255100
C        0.371700     -0.265400     -0.822300
C       -1.781800     -1.078900      0.390700
H       -2.934200      0.357300     -0.730700
H       -0.723400      1.306600     -1.800100
H       -0.859900      1.412600      1.251300
H       -1.338500     -1.166000      1.390100
H       -1.258400     -1.392300     -1.655300
H       -3.140300      0.496500      1.014400
H        0.539100      1.908700     -0.743900
H       -1.764400      2.379900      0.098500
H       -2.560700     -1.848600      0.331700
H        0.799100     -0.410200     -1.824500
C        1.581800     -0.464000      0.129700
H        1.784800     -1.545000      0.136100
C        2.832800      0.221300     -0.435500
H        3.059700     -0.130500     -1.448000
H        3.706600      0.019800      0.194400
H        2.706000      1.309800     -0.479600
C        1.387300     -0.030000      1.586500
H        0.518100     -0.499100      2.054400
H        1.269200      1.057000      1.663100
H        2.268700     -0.302700      2.178200

27
eq-a M06-2X/6-31G*
H        0.356400      1.989100      0.268300
C       -0.247000      1.087700      0.426600
C       -2.587200      0.142200      0.333300
C       -0.597700     -1.313300     -0.205500
C       -2.072000     -1.029500     -0.505500
C        0.273800     -0.071100     -0.434800
C       -1.719600      1.385700      0.127500
H       -2.562900     -0.139400      1.395500
H       -0.506500     -1.636700      0.841000
H       -2.181400     -0.784500     -1.571200
H        0.137700      0.222900     -1.489300
H       -1.814000      1.722500     -0.914300
H       -0.149700      0.821000      1.488600
H       -3.632400      0.359500      0.086600
H       -0.234600     -2.142100     -0.826200
H       -2.676500     -1.924900     -0.322900
H       -2.075300      2.207400      0.759000
C        1.777200     -0.364300     -0.253500
H        1.988800     -1.263000     -0.851600
C        2.171300     -0.668200      1.194500
H        1.571100     -1.474800      1.626600
H        2.054800      0.218000      1.828000
H        3.221900     -0.971600      1.246900
C        2.647400      0.767600     -0.804800
H        3.706500      0.491300     -0.778100
H        2.533800      1.681700     -0.211700
H        2.385300      1.003500     -1.841700

27
eq-g M06-2X/6-31G*
H       -0.024600      2.156800      0.146100
C        0.474200      1.256700     -0.226600
C        2.666700      0.000000     -0.212400
C        0.474200     -1.256700     -0.226600
C        1.927500     -1.253000      0.254500
C       -0.297400     -0.000000      0.205800
C        1.927500      1.253000      0.254500
H        2.722000      0.000000     -1.310100
H        0.456500     -1.316300     -1.326100
H        1.941100     -1.287700      1.353000
H       -0.349200     -0.000000      1.308800
H        1.941100      1.287700      1.353000
H        0.456500      1.316300     -1.326100
H        3.697400      0.000000      0.159000
H       -0.024600     -2.156800      0.146100
H        2.439300     -2.156300     -0.095800
H        2.439200      2.156300     -0.095800
C       -1.746200     -0.000000     -0.324100
H       -1.692600     -0.000000     -1.423900
C       -2.518000      1.248800      0.114000
H       -2.106300      2.166300     -0.313400
H       -2.500900      1.346400      1.206900
H       -3.565400      1.182400     -0.197000
C       -2.518000     -1.248800      0.114100
H       -3.565400     -1.182400     -0.197000
H       -2.500900     -1.346300      1.206900
H       -2.106300     -2.166300     -0.313300

27
ax-a M06-2X/6-31G*
H       -0.010700     -2.164000      0.831500
C        0.581900     -1.245100      0.782100
C        2.373400     -0.000000     -0.486200
C        0.581900      1.245100      0.782100
C        1.514900      1.267800     -0.433100
C       -0.323300      0.000000      0.793600
C        1.514900     -1.267800     -0.433100
H        3.053400      0.000000      0.377600
H        1.197200      1.227700      1.692500
H        0.924900      1.351700     -1.355700
H        0.925000     -1.351700     -1.355700
H        1.197200     -1.227700      1.692500
H        3.002400     -0.000000     -1.383300
H       -0.010700      2.164000      0.831500
H        2.156900      2.154900     -0.394700
H        2.156900     -2.154900     -0.394700
H       -0.888500      0.000000      1.738600
C       -1.376600     -0.000000     -0.337900
H       -0.861700     -0.000000     -1.307900
C       -2.257600     -1.251500     -0.281700
H       -1.694000     -2.165300     -0.488700
H       -3.064500     -1.188800     -1.018800
H       -2.717500     -1.355100      0.709200
C       -2.257600      1.251500     -0.281700
H       -1.694000      2.165300     -0.488800
H       -2.717400      1.355200      0.709100
H       -3.064500      1.188800     -1.018800

27
ax-g M06-2X/6-31G*
H       -0.267200     -2.372100     -0.319200
C       -0.729400     -1.405800     -0.555700
C       -2.397100      0.322500      0.186500
C       -0.243200      1.056500     -0.926500
C       -1.317200      1.402400      0.114700
C        0.372900     -0.351800     -0.786900
C       -1.773800     -1.037300      0.501600
H       -2.916700      0.262400     -0.780600
H       -0.713000      1.119800     -1.917700
H       -0.870400      1.520600      1.107800
H       -1.322100     -1.009000      1.500500
H       -1.263800     -1.543900     -1.506500
H       -3.150900      0.585900      0.936600
H        0.547400      1.817300     -0.917500
H       -1.764800      2.369600     -0.141700
H       -2.547200     -1.813300      0.533900
H        0.807700     -0.595800     -1.766500
C        1.570700     -0.448400      0.192400
H        1.748500     -1.521300      0.356200
C        2.834500      0.127600     -0.455800
H        3.068000     -0.379800     -1.397300
H        3.698200      0.023100      0.209000
H        2.713900      1.195900     -0.671000
C        1.380700      0.203100      1.565200
H        0.503600     -0.172400      2.097700
H        1.282400      1.290500      1.470800
H        2.257700      0.009600      2.192300

27
eq-a wB97x-V/6-31G*
H        0.168543     -2.014852     -0.005485
C       -0.096163     -1.080470      0.508825
C        0.158037      0.216524      2.669836
C        0.025139      1.430999      0.453832
C        0.615513      1.443218      1.870455
C        0.385831      0.137983     -0.298291
C        0.496204     -1.081281      1.925451
H       -0.931817      0.271104      2.822266
H       -1.070135      1.524507      0.524912
H        1.715197      1.442345      1.803930
H        1.489362      0.087453     -0.333212
H        1.590917     -1.186492      1.859629
H       -1.194969     -1.058378      0.583716
H        0.617989      0.216489      3.667748
H        0.381282      2.303692     -0.113664
H        0.331021      2.367329      2.392554
H        0.128571     -1.950454      2.488418
C       -0.095855      0.156997     -1.768351
H        0.245562      1.117004     -2.189931
C       -1.622984      0.103659     -1.920449
H       -2.124179      0.895391     -1.349896
H       -2.023451     -0.862119     -1.584214
H       -1.905034      0.225768     -2.974388
C        0.554880     -0.960481     -2.595666
H        0.300286     -0.856411     -3.658537
H        0.210967     -1.952218     -2.272644
H        1.649287     -0.937307     -2.506848

27
eq-g wB97x-V/6-31G*
H        0.129968     -2.162652      0.050143
C       -0.241037     -1.258635      0.549161
C       -0.219084     -0.000001      2.749062
C       -0.241042      1.258635      0.549161
C        0.243483      1.256467      2.005349
C        0.196503      0.000000     -0.224579
C        0.243490     -1.256466      2.005348
H       -1.318824     -0.000004      2.815612
H       -1.342886      1.317026      0.532834
H        1.344457      1.297863      2.018908
H        1.301652      0.000002     -0.271960
H        1.344464     -1.297855      2.018906
H       -1.342882     -1.317030      0.532836
H        0.162317     -0.000000      3.779534
H        0.129962      2.162653      0.050145
H       -0.112010      2.160983      2.518209
H       -0.111997     -2.160985      2.518209
C       -0.329905      0.000001     -1.679953
H       -1.432455      0.000005     -1.631544
C        0.111052     -1.251667     -2.454644
H       -0.313804     -2.172984     -2.040977
H        1.206653     -1.348297     -2.443584
H       -0.206013     -1.186585     -3.503487
C        0.111062      1.251665     -2.454643
H       -0.206001      1.186586     -3.503487
H        1.206664      1.348288     -2.443582
H       -0.313787      2.172986     -2.040978

27
ax-a wB97x-V/6-31G*
H        0.840208      2.169852      0.058844
C        0.796082      1.247658      0.651868
C       -0.469659     -0.000002      2.453726
C        0.796084     -1.247656      0.651866
C       -0.418102     -1.270043      1.592276
C        0.810641      0.000002     -0.256819
C       -0.418106      1.270041      1.592277
H        0.394669     -0.000001      3.137216
H        1.711803     -1.234002      1.264221
H       -1.345930     -1.355977      1.006012
H       -1.345933      1.355972      1.006012
H        1.711799      1.234006      1.264223
H       -1.370211     -0.000003      3.083475
H        0.840212     -2.169849      0.058841
H       -0.375278     -2.159669      2.236016
H       -0.375284      2.159666      2.236018
H        1.763041      0.000003     -0.814451
C       -0.315686      0.000002     -1.322428
H       -1.292184      0.000005     -0.814528
C       -0.254149      1.253646     -2.208245
H       -0.459469      2.172278     -1.646393
H       -0.993980      1.191456     -3.016771
H        0.738526      1.354898     -2.670937
C       -0.254154     -1.253647     -2.208239
H       -0.459485     -2.172274     -1.646384
H        0.738523     -1.354908     -2.670925
H       -0.993980     -1.191454     -3.016769

27
ax-g wB97x-V/6-31G*
H        0.864037      2.265562     -0.255601
C        0.940098      1.395291      0.412852
C       -0.010189      0.280985      2.469028
C        0.738877     -1.139542      0.503977
C       -0.263892     -0.996823      1.661657
C        0.853283      0.095218     -0.421258
C       -0.073367      1.513275      1.560357
H        0.987227      0.226556      2.934811
H        1.731476     -1.320149      0.946010
H       -1.294523     -0.980046      1.282976
H       -1.094263      1.626562      1.169446
H        1.946482      1.438290      0.859637
H       -0.738546      0.367410      3.287174
H        0.504686     -2.036613     -0.087067
H       -0.186445     -1.878582      2.313493
H        0.138801      2.423912      2.138197
H        1.828778      0.009529     -0.926424
C       -0.168159      0.147684     -1.591508
H       -0.064051      1.150115     -2.038532
C        0.207576     -0.871007     -2.679504
H        1.235663     -0.718826     -3.033345
H       -0.463505     -0.784638     -3.544168
H        0.129643     -1.901448     -2.306010
C       -1.647637     -0.037923     -1.223818
H       -1.990678      0.676992     -0.468115
H       -1.839161     -1.051835     -0.847623
H       -2.272212      0.100054     -2.116641

27
eq-a MP2/6-31G*
H        0.349300      1.990300      0.277000
C       -0.251300      1.086200      0.432800
C       -2.588900      0.139800      0.327400
C       -0.596100     -1.311900     -0.201300
C       -2.068400     -1.030700     -0.506100
C        0.272900     -0.069400     -0.426800
C       -1.721600      1.382100      0.127500
H       -2.575900     -0.140700      1.389700
H       -0.506300     -1.640400      0.842900
H       -2.176300     -0.790900     -1.572900
H        0.136800      0.224300     -1.481500
H       -1.812700      1.723400     -0.912900
H       -0.157900      0.822700      1.494900
H       -3.633300      0.357100      0.072000
H       -0.230500     -2.138700     -0.825000
H       -2.672500     -1.928000     -0.323300
H       -2.081400      2.203100      0.759900
C        1.776200     -0.360400     -0.250000
H        1.984700     -1.261000     -0.847300
C        2.179700     -0.663100      1.194300
H        1.583600     -1.470200      1.629300
H        2.069000      0.222000      1.828400
H        3.230600     -0.967800      1.236200
C        2.644200      0.766200     -0.813700
H        3.703300      0.489300     -0.785100
H        2.529000      1.686400     -0.232600
H        2.380600      0.986000     -1.853600

27
eq-g MP2/6-31G*
H       -0.021600      2.157300      0.130500
C        0.476200      1.253100     -0.233900
C        2.668900      0.000000     -0.202900
C        0.476200     -1.253100     -0.233900
C        1.925700     -1.251400      0.254800
C       -0.296500      0.000000      0.200600
C        1.925700      1.251400      0.254800
H        2.740200      0.000000     -1.299300
H        0.464600     -1.307500     -1.333100
H        1.934400     -1.293300      1.352800
H       -0.345400     -0.000000      1.303600
H        1.934400      1.293300      1.352800
H        0.464600      1.307500     -1.333100
H        3.696400      0.000000      0.181000
H       -0.021600     -2.157300      0.130500
H        2.438900     -2.155000     -0.096800
H        2.438900      2.155000     -0.096800
C       -1.747200      0.000000     -0.321300
H       -1.697300     -0.000000     -1.421300
C       -2.519800      1.247100      0.117500
H       -2.104000      2.166400     -0.300200
H       -2.513600      1.335400      1.210200
H       -3.563800      1.182300     -0.205700
C       -2.519800     -1.247100      0.117500
H       -3.563800     -1.182300     -0.205700
H       -2.513600     -1.335400      1.210200
H       -2.104000     -2.166400     -0.300200

27
ax-a MP2/6-31G*
H        0.008000      2.163600      0.824900
C       -0.582200      1.242800      0.777800
C       -2.377700      0.000000     -0.482000
C       -0.582200     -1.242800      0.777800
C       -1.519900     -1.265700     -0.431300
C        0.323500      0.000000      0.788100
C       -1.519900      1.265700     -0.431300
H       -3.058400      0.000000      0.380700
H       -1.193000     -1.226800      1.691700
H       -0.938200     -1.353500     -1.357800
H       -0.938200      1.353500     -1.357800
H       -1.193000      1.226800      1.691700
H       -3.008600      0.000000     -1.379400
H        0.008000     -2.163600      0.824900
H       -2.163600     -2.153000     -0.386900
H       -2.163600      2.153000     -0.386900
H        0.886600     -0.000000      1.735600
C        1.379700      0.000000     -0.337400
H        0.869400      0.000000     -1.309200
C        2.263400      1.248600     -0.279500
H        1.702400      2.166100     -0.472800
H        3.061200      1.188000     -1.026900
H        2.734600      1.339500      0.706200
C        2.263400     -1.248600     -0.279500
H        1.702400     -2.166100     -0.472800
H        2.734600     -1.339500      0.706200
H        3.061200     -1.188000     -1.026900

27
ax-g MP2/6-31G*
H       -0.267100     -2.308700     -0.591900
C       -0.731000     -1.321300     -0.716500
C       -2.394700      0.308600      0.231100
C       -0.247400      1.163800     -0.793800
C       -1.311100      1.383100      0.287800
C        0.370200     -0.247900     -0.825800
C       -1.779400     -1.081600      0.371700
H       -2.922000      0.373500     -0.731300
H       -0.727000      1.339900     -1.767100
H       -0.858100      1.378800      1.284000
H       -1.337900     -1.185100      1.368900
H       -1.262100     -1.352400     -1.678800
H       -3.144100      0.479800      1.013600
H        0.540600      1.922200     -0.706800
H       -1.756700      2.377000      0.154300
H       -2.558000     -1.851300      0.298500
H        0.796200     -0.373100     -1.832700
C        1.579700     -0.467500      0.115100
H        1.788200     -1.547600      0.086500
C        2.822600      0.241500     -0.432100
H        3.041200     -0.073700     -1.457400
H        3.699500      0.017500      0.184300
H        2.690000      1.328400     -0.433200
C        1.390800     -0.078300      1.582800
H        0.534800     -0.573200      2.045000
H        1.262200      1.003000      1.688900
H        2.282800     -0.357400      2.154200

27
eq-a HF/6-311+G**
H        0.318000      1.996900      0.259100
C       -0.264900      1.096500      0.430700
C       -2.605400      0.133800      0.321000
C       -0.596500     -1.314100     -0.200700
C       -2.072900     -1.041100     -0.501400
C        0.273100     -0.065900     -0.419000
C       -1.740000      1.380600      0.130100
H       -2.611700     -0.140300      1.376000
H       -0.505500     -1.654700      0.829500
H       -2.188500     -0.818900     -1.562100
H        0.145900      0.220000     -1.465000
H       -1.836400      1.731500     -0.897200
H       -0.162900      0.855700      1.487700
H       -3.636600      0.346400      0.049400
H       -0.237500     -2.126300     -0.829300
H       -2.662800     -1.933400     -0.306000
H       -2.098500      2.185800      0.766900
C        1.782300     -0.355100     -0.241100
H        1.984000     -1.252900     -0.825300
C        2.208900     -0.651800      1.202200
H        1.627600     -1.453300      1.646100
H        2.110700      0.224100      1.837400
H        3.252300     -0.954700      1.228200
C        2.656100      0.758900     -0.830200
H        3.704500      0.473300     -0.809700
H        2.562600      1.685800     -0.271200
H        2.390200      0.964600     -1.863700

27
eq-g HF/6-311+G**
H       -0.141700      0.023100      2.150300
C        0.173900     -0.503200      1.256600
C       -0.108100     -2.685600      0.000000
C        0.173900     -0.503200     -1.256600
C       -0.468100     -1.893300     -1.254900
C       -0.168000      0.317500      0.000000
C       -0.468100     -1.893300      1.254900
H        0.961100     -2.897800      0.000000
H        1.257900     -0.609700     -1.324500
H       -1.551400     -1.787300     -1.312700
H       -1.248000      0.486900      0.000000
H       -1.551400     -1.787300      1.312700
H        1.257900     -0.609700      1.324500
H       -0.616700     -3.646700      0.000000
H       -0.141700      0.023100     -2.150300
H       -0.163400     -2.436900     -2.146100
H       -0.163400     -2.436900      2.146100
C        0.515800      1.705800      0.000000
H        1.594200      1.539600      0.000000
C        0.173900      2.530200      1.249000
H        0.543500      2.077000      2.161100
H       -0.902600      2.656700      1.349900
H        0.614800      3.520600      1.180100
C        0.173900      2.530200     -1.249000
H        0.614800      3.520600     -1.180100
H       -0.902600      2.656700     -1.349900
H        0.543500      2.077000     -2.161100

27
ax-a HF/6-311+G**
H        0.000400     -2.158500      0.783300
C        0.583500     -1.244900      0.760300
C        2.415300      0.000000     -0.463800
C        0.583500      1.244900      0.760300
C        1.556500      1.266900     -0.423700
C       -0.326600     -0.000000      0.770700
C        1.556500     -1.266900     -0.423700
H        3.086100      0.000000      0.395300
H        1.164500      1.239100      1.682000
H        1.005800      1.363300     -1.357700
H        1.005800     -1.363300     -1.357700
H        1.164500     -1.239100      1.682000
H        3.046100      0.000000     -1.349500
H        0.000400      2.158500      0.783300
H        2.194900      2.144500     -0.355000
H        2.194900     -2.144500     -0.355000
H       -0.864600     -0.000000      1.719400
C       -1.410800     -0.000000     -0.338400
H       -0.926100     -0.000000     -1.312000
C       -2.299900     -1.249700     -0.272000
H       -1.751200     -2.161500     -0.477700
H       -3.100300     -1.184000     -1.003600
H       -2.759400     -1.350600      0.709600
C       -2.299900      1.249700     -0.272000
H       -1.751200      2.161500     -0.477700
H       -2.759400      1.350600      0.709600
H       -3.100300      1.184100     -1.003600

27
ax-g HF/6-311+G**
H       -0.262200     -2.247600     -0.732800
C       -0.726100     -1.266500     -0.802100
C       -2.416000      0.284600      0.256600
C       -0.265300      1.228400     -0.697300
C       -1.339700      1.361700      0.390000
C        0.368200     -0.175000     -0.834700
C       -1.795100     -1.111800      0.285100
H       -2.951100      0.421700     -0.683300
H       -0.733000      1.470600     -1.651100
H       -0.895000      1.297700      1.378600
H       -1.374700     -1.298600      1.269300
H       -1.237500     -1.243600     -1.764200
H       -3.151300      0.387400      1.051000
H        0.505100      1.979200     -0.547100
H       -1.790400      2.349200      0.320700
H       -2.564200     -1.866100      0.135500
H        0.776700     -0.218000     -1.842300
C        1.600500     -0.464100      0.066800
H        1.821800     -1.521500     -0.075300
C        2.832800      0.308000     -0.425200
H        3.030900      0.111200     -1.475200
H        3.716000      0.017500      0.137400
H        2.712300      1.381500     -0.305400
C        1.435200     -0.242400      1.575400
H        0.605300     -0.800100      1.991700
H        1.289400      0.807400      1.812500
H        2.334800     -0.566300      2.092400

27
eq-a B3LYP/6-311+G**
H        0.326100      2.008000      0.257200
C       -0.261200      1.100800      0.430300
C       -2.609400      0.132000      0.328600
C       -0.596100     -1.314700     -0.215900
C       -2.079300     -1.041400     -0.506500
C        0.275200     -0.061800     -0.427600
C       -1.743700      1.385100      0.141400
H       -2.609000     -0.151400      1.389500
H       -0.497600     -1.662500      0.820000
H       -2.201700     -0.810000     -1.572800
H        0.147700      0.233400     -1.480400
H       -1.847200      1.744000     -0.891100
H       -0.148400      0.853800      1.493400
H       -3.650500      0.346700      0.065000
H       -0.233000     -2.128900     -0.853600
H       -2.672500     -1.942000     -0.314800
H       -2.102700      2.193300      0.787500
C        1.789700     -0.352200     -0.249900
H        1.995800     -1.241800     -0.861200
C        2.203800     -0.688400      1.191900
H        1.623000     -1.516300      1.606300
H        2.082700      0.172400      1.856400
H        3.257900     -0.979400      1.226100
C        2.662900      0.783500     -0.805900
H        3.721200      0.506300     -0.783500
H        2.555200      1.701300     -0.219800
H        2.401500      1.016200     -1.842900

27
eq-g B3LYP/6-311+G**
H       -0.129300      0.031400      2.160600
C        0.177800     -0.505400      1.259700
C       -0.120500     -2.693200      0.000000
C        0.177800     -0.505400     -1.259700
C       -0.474100     -1.896500     -1.260200
C       -0.163200      0.318100      0.000000
C       -0.474100     -1.896500      1.260200
H        0.955000     -2.914700      0.000000
H        1.269600     -0.618300     -1.321200
H       -1.564700     -1.782400     -1.319300
H       -1.251700      0.490500      0.000000
H       -1.564700     -1.782400      1.319300
H        1.269600     -0.618300      1.321200
H       -0.637900     -3.658400      0.000000
H       -0.129300      0.031400     -2.160600
H       -0.172300     -2.446900     -2.157700
H       -0.172300     -2.446900      2.157700
C        0.520700      1.712300      0.000000
H        1.607000      1.540600      0.000000
C        0.177800      2.535800      1.253000
H        0.528600      2.065900      2.173600
H       -0.905300      2.679500      1.340600
H        0.637500      3.526800      1.197600
C        0.177800      2.535800     -1.253000
H        0.637500      3.526800     -1.197600
H       -0.905300      2.679500     -1.340600
H        0.528600      2.065900     -2.173600

27
ax-a B3LYP/6-311+G**
H       -0.011800     -2.168500      0.775600
C        0.582200     -1.251500      0.759200
C        2.424300     -0.000000     -0.457800
C        0.582200      1.251500      0.759200
C        1.562000      1.270300     -0.425200
C       -0.326700      0.000000      0.772000
C        1.562000     -1.270300     -0.425200
H        3.091300     -0.000000      0.414600
H        1.163700      1.254000      1.690100
H        1.008500      1.360000     -1.367800
H        1.008500     -1.360000     -1.367800
H        1.163700     -1.254000      1.690100
H        3.070200     -0.000000     -1.342300
H       -0.011800      2.168500      0.775600
H        2.201800      2.156900     -0.361900
H        2.201800     -2.156900     -0.361900
H       -0.871500      0.000000      1.727000
C       -1.415900      0.000000     -0.339700
H       -0.922300      0.000000     -1.319000
C       -2.304600     -1.253500     -0.272600
H       -1.747800     -2.173400     -0.461900
H       -3.103200     -1.197400     -1.018000
H       -2.777500     -1.344900      0.711900
C       -2.304600      1.253500     -0.272600
H       -1.747800      2.173400     -0.461900
H       -2.777500      1.344900      0.711900
H       -3.103200      1.197400     -1.018000

27
ax-g B3LYP/6-311+G**
H       -0.259800     -2.222600     -0.834500
C       -0.729700     -1.232900     -0.862400
C       -2.414600      0.282500      0.272200
C       -0.256400      1.264300     -0.648300
C       -1.331100      1.352400      0.450000
C        0.369900     -0.139200     -0.852600
C       -1.795300     -1.119800      0.239000
H       -2.953600      0.462600     -0.667800
H       -0.725200      1.559900     -1.595700
H       -0.877800      1.238200      1.439600
H       -1.363700     -1.346400      1.219600
H       -1.248300     -1.173000     -1.828200
H       -3.155700      0.354200      1.075200
H        0.527600      2.005700     -0.463300
H       -1.780400      2.351300      0.431500
H       -2.572200     -1.873000      0.067200
H        0.782500     -0.138300     -1.869400
C        1.604700     -0.472000      0.038300
H        1.839900     -1.523600     -0.175700
C        2.831300      0.351300     -0.391300
H        3.037100      0.236100     -1.459700
H        3.723400      0.033400      0.156500
H        2.691700      1.418600     -0.191600
C        1.417800     -0.355100      1.559900
H        0.591000     -0.963700      1.929700
H        1.238500      0.680100      1.864700
H        2.325000     -0.689500      2.072900

27
eq-a B3LYP-D3/6-311+G**
H        0.338000      2.000000      0.263600
C       -0.255900      1.096200      0.429400
C       -2.603000      0.136200      0.332200
C       -0.597800     -1.315600     -0.213700
C       -2.079000     -1.036900     -0.507300
C        0.275200     -0.065500     -0.431500
C       -1.735800      1.386900      0.136500
H       -2.589500     -0.147300      1.392900
H       -0.501400     -1.654000      0.825400
H       -2.195900     -0.797700     -1.572500
H        0.143900      0.229900     -1.483700
H       -1.835700      1.736100     -0.899600
H       -0.149800      0.840000      1.490700
H       -3.646200      0.351300      0.078300
H       -0.235500     -2.134900     -0.845000
H       -2.676800     -1.935300     -0.321200
H       -2.092900      2.200800      0.776300
C        1.787100     -0.357200     -0.252300
H        1.996100     -1.248400     -0.859800
C        2.192600     -0.683900      1.193500
H        1.603200     -1.503200      1.612200
H        2.071800      0.185600      1.846400
H        3.245000     -0.979800      1.236100
C        2.660000      0.780000     -0.804400
H        3.718600      0.504400     -0.780400
H        2.548300      1.694200     -0.213600
H        2.398400      1.016300     -1.840400

27
eq-g B3LYP-D3/6-311+G**
H        0.017100     -2.160700      0.129700
C       -0.480300     -1.259200     -0.235500
C       -2.684200      0.000000     -0.197300
C       -0.480300      1.259200     -0.235400
C       -1.935700      1.258800      0.253300
C        0.297700     -0.000000      0.199100
C       -1.935700     -1.258800      0.253300
H       -2.765600      0.000000     -1.292400
H       -0.467300      1.316500     -1.333200
H       -1.945100      1.308200      1.350300
H        0.343900     -0.000000      1.300000
H       -1.945100     -1.308200      1.350200
H       -0.467300     -1.316400     -1.333200
H       -3.706700      0.000000      0.194500
H        0.017100      2.160600      0.129800
H       -2.448200      2.158400     -0.103400
H       -2.448200     -2.158400     -0.103400
C        1.758300     -0.000000     -0.321100
H        1.711500     -0.000000     -1.419700
C        2.534400     -1.252800      0.118200
H        2.113900     -2.172200     -0.293000
H        2.536100     -1.342300      1.210600
H        3.576000     -1.195300     -0.210500
C        2.534400      1.252800      0.118200
H        3.576000      1.195300     -0.210500
H        2.536100      1.342300      1.210600
H        2.113900      2.172200     -0.293000

27
ax-a B3LYP-D3/6-311+G**
H       -0.006400     -2.167700      0.809100
C        0.584700     -1.249700      0.774500
C        2.401000      0.000000     -0.478300
C        0.584700      1.249700      0.774500
C        1.539600      1.271000     -0.429400
C       -0.325400     -0.000000      0.787200
C        1.539600     -1.271000     -0.429400
H        3.080700     -0.000000      0.384300
H        1.183900      1.241400      1.694000
H        0.964500      1.358900     -1.358900
H        0.964500     -1.358900     -1.358900
H        1.183900     -1.241400      1.694000
H        3.031700      0.000000     -1.373500
H       -0.006400      2.167700      0.809100
H        2.180400      2.157600     -0.380300
H        2.180400     -2.157600     -0.380400
H       -0.879100     -0.000000      1.736700
C       -1.398400      0.000000     -0.337100
H       -0.891300      0.000000     -1.308800
C       -2.284800     -1.254600     -0.279400
H       -1.722000     -2.171500     -0.465300
H       -3.078400     -1.201300     -1.030200
H       -2.762400     -1.347200      0.702800
C       -2.284800      1.254600     -0.279400
H       -1.721900      2.171500     -0.465300
H       -2.762400      1.347200      0.702800
H       -3.078400      1.201300     -1.030200

27
ax-g B3LYP-D3/6-311+G**
H       -0.269100     -2.261100     -0.755900
C       -0.732200     -1.269700     -0.815000
C       -2.402500      0.296600      0.262400
C       -0.249400      1.228300     -0.714000
C       -1.315300      1.370900      0.386600
C        0.372100     -0.184100     -0.850500
C       -1.786200     -1.107000      0.291000
H       -2.941200      0.433700     -0.685100
H       -0.726700      1.474700     -1.671000
H       -0.857000      1.298700      1.377000
H       -1.342900     -1.286700      1.275500
H       -1.259800     -1.237000     -1.777200
H       -3.141400      0.407500      1.062800
H        0.537400      1.975600     -0.571800
H       -1.762200      2.369100      0.325800
H       -2.565300     -1.866300      0.163000
H        0.792000     -0.232900     -1.863200
C        1.593700     -0.475700      0.069300
H        1.819800     -1.541500     -0.071500
C        2.831400      0.308800     -0.398400
H        3.052800      0.117400     -1.452600
H        3.713300      0.028900      0.185600
H        2.690000      1.387400     -0.277000
C        1.389500     -0.250800      1.575300
H        0.540800     -0.809600      1.971100
H        1.231900      0.807900      1.799300
H        2.280400     -0.569500      2.125300

27
eq-a wB97x-D/6-311+G**
H        0.343900      1.993900      0.260100
C       -0.251700      1.091200      0.426700
C       -2.591100      0.138000      0.331200
C       -0.595800     -1.311700     -0.211800
C       -2.071300     -1.032300     -0.504900
C        0.274000     -0.067200     -0.431600
C       -1.725500      1.383400      0.134600
H       -2.577400     -0.144600      1.392100
H       -0.500200     -1.648000      0.828600
H       -2.187700     -0.793800     -1.570100
H        0.142600      0.227400     -1.484200
H       -1.824800      1.731500     -0.901800
H       -0.146100      0.834000      1.488300
H       -3.633400      0.354600      0.076900
H       -0.234300     -2.132000     -0.841900
H       -2.669900     -1.929000     -0.316900
H       -2.081200      2.197200      0.774200
C        1.779100     -0.358300     -0.251400
H        1.988600     -1.251200     -0.855700
C        2.179400     -0.678000      1.191600
H        1.584800     -1.491700      1.614200
H        2.062900      0.196600      1.838900
H        3.229800     -0.979400      1.237000
C        2.648500      0.774500     -0.802800
H        3.706700      0.498200     -0.780700
H        2.538100      1.688300     -0.210800
H        2.384300      1.010800     -1.838000

27
eq-g wB97x-D/6-311+G**
H       -0.019900      2.155100      0.145500
C        0.475800      1.255900     -0.228100
C        2.671000      0.000000     -0.204600
C        0.475900     -1.255900     -0.228100
C        1.928600     -1.254100      0.251000
C       -0.296900     -0.000000      0.203800
C        1.928600      1.254100      0.251100
H        2.743800      0.000000     -1.300100
H        0.456200     -1.318400     -1.325800
H        1.944100     -1.301200      1.347900
H       -0.346200     -0.000000      1.305000
H        1.944100      1.301200      1.347900
H        0.456200      1.318400     -1.325800
H        3.695500      0.000000      0.180200
H       -0.019800     -2.155100      0.145500
H        2.438900     -2.153400     -0.107600
H        2.438900      2.153500     -0.107600
C       -1.749100     -0.000000     -0.320400
H       -1.698500     -0.000000     -1.418800
C       -2.521900      1.249400      0.114800
H       -2.106700      2.166400     -0.307300
H       -2.514700      1.346600      1.206600
H       -3.565600      1.186300     -0.205200
C       -2.521900     -1.249400      0.114800
H       -3.565700     -1.186300     -0.205200
H       -2.514700     -1.346500      1.206600
H       -2.106700     -2.166400     -0.307300

27
ax-a wB97x-D/6-311+G**
H        0.009900      2.162600      0.817100
C       -0.581900      1.245000      0.777300
C       -2.382100     -0.000000     -0.484600
C       -0.581900     -1.245000      0.777300
C       -1.525400     -1.267700     -0.428600
C        0.323500      0.000000      0.789300
C       -1.525400      1.267700     -0.428600
H       -3.068600     -0.000000      0.372400
H       -1.186200     -1.234000      1.693300
H       -0.944100     -1.358800     -1.354200
H       -0.944100      1.358800     -1.354200
H       -1.186200      1.234000      1.693300
H       -3.004600     -0.000000     -1.384800
H        0.009900     -2.162600      0.817100
H       -2.168200     -2.152200     -0.381300
H       -2.168200      2.152200     -0.381300
H        0.880000      0.000000      1.737200
C        1.386300      0.000000     -0.335400
H        0.876200      0.000000     -1.306000
C        2.267100      1.251600     -0.280700
H        1.703100      2.165300     -0.480200
H        3.066800      1.192900     -1.024300
H        2.735600      1.353600      0.705000
C        2.267100     -1.251600     -0.280700
H        1.703100     -2.165300     -0.480200
H        2.735600     -1.353600      0.705000
H        3.066800     -1.192900     -1.024300

27
ax-g wB97x-D/6-311+G**
H       -0.264500     -2.312700     -0.570800
C       -0.728200     -1.329800     -0.708600
C       -2.395200      0.309400      0.232200
C       -0.246800      1.159400     -0.805700
C       -1.313300      1.387900      0.272400
C        0.371100     -0.254200     -0.825300
C       -1.780000     -1.081800      0.375800
H       -2.931000      0.368100     -0.724700
H       -0.719000      1.330900     -1.781300
H       -0.858500      1.396400      1.267200
H       -1.338600     -1.182300      1.372800
H       -1.254600     -1.372900     -1.671100
H       -3.135500      0.484200      1.019000
H        0.540800      1.914800     -0.717700
H       -1.761200      2.376500      0.128600
H       -2.558000     -1.848900      0.306600
H        0.797700     -0.385100     -1.827600
C        1.580600     -0.465600      0.121800
H        1.785100     -1.544500      0.107200
C        2.828000      0.232900     -0.430400
H        3.053400     -0.096800     -1.448700
H        3.701600      0.020800      0.192900
H        2.698900      1.320100     -0.451200
C        1.383600     -0.060200      1.585200
H        0.517300     -0.539900      2.042600
H        1.262100      1.023100      1.681300
H        2.264300     -0.340400      2.170900

27
eq-a M06-2X/6-311+G**
H        0.357200      1.985400      0.260500
C       -0.246200      1.087600      0.422600
C       -2.587000      0.145600      0.330500
C       -0.598800     -1.315200     -0.198400
C       -2.072300     -1.031100     -0.501100
C        0.273400     -0.075300     -0.433000
C       -1.717500      1.386600      0.119800
H       -2.565800     -0.129800      1.392200
H       -0.508900     -1.633900      0.847300
H       -2.180700     -0.793200     -1.566300
H        0.140400      0.212500     -1.486900
H       -1.810100      1.718800     -0.921500
H       -0.151600      0.825200      1.483600
H       -3.628900      0.362900      0.079900
H       -0.237400     -2.144100     -0.815800
H       -2.676400     -1.922900     -0.312700
H       -2.071800      2.209100      0.747100
C        1.775900     -0.369000     -0.247100
H        1.984200     -1.277400     -0.826800
C        2.170300     -0.644400      1.206600
H        1.563600     -1.432300      1.658000
H        2.066700      0.256500      1.817500
H        3.215600     -0.958100      1.262200
C        2.648200      0.750300     -0.820600
H        3.704800      0.473600     -0.785800
H        2.534400      1.674600     -0.247700
H        2.388700      0.963200     -1.860900

27
eq-g M06-2X/6-311+G**
H       -0.023300      2.153800      0.150100
C        0.473400      1.256500     -0.225100
C        2.665600      0.000000     -0.213800
C        0.473400     -1.256500     -0.225100
C        1.927000     -1.252700      0.253700
C       -0.297300     -0.000000      0.207600
C        1.927000      1.252700      0.253700
H        2.720600      0.000000     -1.309400
H        0.453400     -1.316500     -1.322400
H        1.942700     -1.288600      1.350100
H       -0.350900     -0.000000      1.308300
H        1.942700      1.288500      1.350100
H        0.453400      1.316500     -1.322400
H        3.694100      0.000000      0.157400
H       -0.023300     -2.153800      0.150100
H        2.436900     -2.153700     -0.098500
H        2.436900      2.153700     -0.098400
C       -1.744800     -0.000000     -0.324400
H       -1.689300     -0.000000     -1.421900
C       -2.516900      1.248800      0.113300
H       -2.109500      2.164100     -0.317200
H       -2.495600      1.347600      1.204100
H       -3.563100      1.179100     -0.193400
C       -2.516900     -1.248800      0.113300
H       -3.563100     -1.179100     -0.193400
H       -2.495600     -1.347600      1.204100
H       -2.109600     -2.164100     -0.317200

27
ax-a M06-2X/6-311+G**
H       -0.009900     -2.161400      0.834000
C        0.581600     -1.244900      0.783300
C        2.370900      0.000000     -0.488500
C        0.581600      1.244900      0.783300
C        1.513200      1.268200     -0.432700
C       -0.323000     -0.000000      0.794100
C        1.513200     -1.268200     -0.432700
H        3.053300      0.000000      0.370600
H        1.196200      1.226100      1.691500
H        0.924300      1.355100     -1.352900
H        0.924300     -1.355100     -1.352900
H        1.196200     -1.226100      1.691500
H        2.994000      0.000000     -1.387000
H       -0.009900      2.161400      0.834000
H        2.155700      2.152100     -0.392300
H        2.155700     -2.152100     -0.392300
H       -0.887400     -0.000000      1.736700
C       -1.374800     -0.000000     -0.338400
H       -0.860600     -0.000000     -1.305600
C       -2.255800     -1.251500     -0.282200
H       -1.694100     -2.163100     -0.492200
H       -3.062600     -1.186700     -1.016000
H       -2.712200     -1.355600      0.708100
C       -2.255800      1.251500     -0.282200
H       -1.694000      2.163100     -0.492200
H       -2.712100      1.355600      0.708100
H       -3.062600      1.186700     -1.016000

27
ax-g M06-2X/6-311+G**
H       -0.264600     -2.375800     -0.271500
C       -0.727900     -1.417600     -0.527000
C       -2.398000      0.322600      0.180000
C       -0.244300      1.037300     -0.946300
C       -1.320500      1.402900      0.085700
C        0.372400     -0.367000     -0.777500
C       -1.772700     -1.029500      0.522500
H       -2.917700      0.242100     -0.783200
H       -0.711000      1.079900     -1.937700
H       -0.876900      1.544900      1.074400
H       -1.322900     -0.981900      1.518900
H       -1.260200     -1.574600     -1.473500
H       -3.149100      0.599500      0.924600
H        0.544200      1.796600     -0.950400
H       -1.770100      2.360200     -0.193600
H       -2.544000     -1.803700      0.568400
H        0.807400     -0.629000     -1.749400
C        1.568900     -0.442500      0.205000
H        1.739700     -1.508700      0.400000
C        2.836000      0.106900     -0.460000
H        3.068100     -0.431500     -1.381800
H        3.696300      0.020700      0.208500
H        2.719400      1.166000     -0.709300
C        1.383300      0.251900      1.557500
H        0.505500     -0.099900      2.099800
H        1.294500      1.334600      1.428900
H        2.257800      0.070500      2.187800

27
eq-a wB97x-V/6-311+G**
H        0.165564     -2.011850     -0.005327
C       -0.098141     -1.078959      0.508252
C        0.158968      0.216633      2.667179
C        0.026600      1.430124      0.452962
C        0.615884      1.441879      1.868270
C        0.384294      0.137767     -0.297916
C        0.493508     -1.080568      1.923302
H       -0.929100      0.272578      2.821864
H       -1.067044      1.525885      0.523131
H        1.714212      1.441554      1.802210
H        1.486286      0.086016     -0.334023
H        1.586554     -1.188723      1.857733
H       -1.195456     -1.055682      0.582799
H        0.619824      0.215980      3.662761
H        0.384742      2.299997     -0.114289
H        0.331770      2.364494      2.389548
H        0.124423     -1.947355      2.485590
C       -0.096837      0.156594     -1.766385
H        0.242791      1.116323     -2.185941
C       -1.622642      0.101083     -1.917933
H       -2.124687      0.889327     -1.346749
H       -2.020227     -0.864979     -1.584330
H       -1.904895      0.224684     -2.969894
C        0.556503     -0.957798     -2.593193
H        0.301861     -0.854926     -3.654444
H        0.216069     -1.949055     -2.270401
H        1.649176     -0.931026     -2.504777

27
eq-g wB97x-V/6-311+G**
H        0.126722     -2.159736      0.049707
C       -0.242525     -1.257216      0.548488
C       -0.216334     -0.000001      2.746439
C       -0.242510      1.257217      0.548482
C        0.242809      1.255730      2.002531
C        0.194560     -0.000004     -0.224257
C        0.242807     -1.255731      2.002531
H       -1.314494     -0.000000      2.816556
H       -1.343193      1.314300      0.532525
H        1.342331      1.299539      2.014884
H        1.298666     -0.000010     -0.271497
H        1.342330     -1.299538      2.014876
H       -1.343210     -1.314275      0.532543
H        0.167333      0.000000      3.774221
H        0.126763      2.159729      0.049703
H       -0.113007      2.158204      2.515040
H       -0.113002     -2.158205      2.515044
C       -0.329295     -0.000004     -1.678351
H       -1.430602     -0.000011     -1.630521
C        0.111773     -1.250725     -2.451621
H       -0.312142     -2.170857     -2.039253
H        1.206100     -1.346312     -2.439540
H       -0.203768     -1.185395     -3.499073
C        0.111757      1.250727     -2.451614
H       -0.203773      1.185393     -3.499070
H        1.206082      1.346331     -2.439523
H       -0.312177      2.170852     -2.039249

27
ax-a wB97x-V/6-311+G**
H        0.841768      2.166804      0.058346
C        0.796759      1.246626      0.650818
C       -0.471739      0.000014      2.449055
C        0.796736     -1.246644      0.650830
C       -0.417142     -1.269121      1.589118
C        0.811275     -0.000013     -0.256444
C       -0.417123      1.269136      1.589099
H        0.388572      0.000015      3.135367
H        1.711039     -1.232686      1.262453
H       -1.342881     -1.357010      1.002743
H       -1.342858      1.357029      1.002720
H        1.711059      1.232653      1.262445
H       -1.373291      0.000028      3.074252
H        0.841722     -2.166829      0.058368
H       -0.374324     -2.156779      2.232542
H       -0.374294      2.156801      2.232513
H        1.761933     -0.000023     -0.813976
C       -0.314838     -0.000011     -1.319718
H       -1.288881     -0.000037     -0.810649
C       -0.254779      1.252872     -2.204052
H       -0.456662      2.170265     -1.642467
H       -0.995850      1.191781     -3.009181
H        0.735433      1.352531     -2.669145
C       -0.254732     -1.252866     -2.204092
H       -0.456560     -2.170287     -1.642532
H        0.735478     -1.352460     -2.669205
H       -0.995819     -1.191787     -3.009207

27
ax-g wB97x-V/6-311+G**
H        0.867402      2.259814     -0.257967
C        0.941665      1.392306      0.411293
C       -0.010634      0.283557      2.466687
C        0.734111     -1.140113      0.504250
C       -0.265611     -0.994117      1.662422
C        0.851462      0.093089     -0.419885
C       -0.070885      1.513581      1.557208
H        0.984801      0.228529      2.933338
H        1.725600     -1.324925      0.943289
H       -1.295329     -0.977465      1.286069
H       -1.089941      1.628604      1.166465
H        1.947021      1.434195      0.856855
H       -0.738461      0.372071      3.282675
H        0.496151     -2.034184     -0.086323
H       -0.187906     -1.873290      2.314710
H        0.142284      2.423043      2.133124
H        1.824780      0.004278     -0.924649
C       -0.169128      0.147459     -1.588613
H       -0.067709      1.150976     -2.029813
C        0.210165     -0.864266     -2.679839
H        1.235228     -0.705203     -3.033993
H       -0.461761     -0.779086     -3.541777
H        0.138531     -1.894842     -2.310015
C       -1.646577     -0.044294     -1.220923
H       -1.991354      0.664976     -0.463540
H       -1.833175     -1.059049     -0.849263
H       -2.270728      0.094356     -2.111787

27
eq-a MP2/6-311+G**
H        0.361400      1.984600      0.264500
C       -0.247100      1.086600      0.425700
C       -2.589300      0.148700      0.324500
C       -0.599700     -1.319100     -0.185700
C       -2.072400     -1.034000     -0.499500
C        0.273300     -0.079900     -0.424700
C       -1.716400      1.388000      0.108900
H       -2.571400     -0.121100      1.389900
H       -0.514000     -1.632700      0.864300
H       -2.172100     -0.799900     -1.568800
H        0.139500      0.203500     -1.482800
H       -1.800000      1.711900     -0.938100
H       -0.162900      0.826200      1.490100
H       -3.632800      0.366500      0.066800
H       -0.233700     -2.151500     -0.801300
H       -2.680800     -1.926400     -0.309200
H       -2.074400      2.217800      0.730200
C        1.776000     -0.372500     -0.238900
H        1.978900     -1.297600     -0.799400
C        2.174400     -0.615000      1.220700
H        1.556400     -1.384300      1.693600
H        2.085600      0.304600      1.808900
H        3.218100     -0.943000      1.277300
C        2.647900      0.731200     -0.845900
H        3.708200      0.461500     -0.788900
H        2.518700      1.677300     -0.309300
H        2.395000      0.898400     -1.898600

27
eq-g MP2/6-311+G**
H       -0.025300      2.157000      0.135300
C        0.474500      1.255100     -0.232300
C        2.668600     -0.000000     -0.208700
C        0.474500     -1.255100     -0.232300
C        1.926600     -1.252800      0.256900
C       -0.297500      0.000000      0.203400
C        1.926600      1.252800      0.256900
H        2.727000     -0.000000     -1.306400
H        0.462500     -1.306400     -1.332400
H        1.934200     -1.286500      1.355700
H       -0.350500      0.000000      1.307000
H        1.934200      1.286500      1.355700
H        0.462500      1.306400     -1.332400
H        3.698200     -0.000000      0.168600
H       -0.025300     -2.157000      0.135300
H        2.438900     -2.157100     -0.093300
H        2.438900      2.157100     -0.093300
C       -1.746300      0.000000     -0.325500
H       -1.693000      0.000000     -1.425900
C       -2.518400      1.248900      0.116800
H       -2.106000      2.167500     -0.307300
H       -2.500300      1.338100      1.210400
H       -3.565500      1.179700     -0.196400
C       -2.518300     -1.248900      0.116800
H       -3.565500     -1.179800     -0.196400
H       -2.500300     -1.338100      1.210400
H       -2.106000     -2.167500     -0.307300

27
ax-a MP2/6-311+G**
H       -0.010400     -2.164200      0.837600
C        0.581800     -1.244900      0.784600
C        2.371600     -0.000000     -0.487800
C        0.581800      1.245000      0.784500
C        1.512000      1.268200     -0.433800
C       -0.323400      0.000000      0.792900
C        1.512000     -1.268200     -0.433800
H        3.053200      0.000000      0.374800
H        1.199900      1.222300      1.693700
H        0.921700      1.352300     -1.355700
H        0.921700     -1.352400     -1.355700
H        1.199800     -1.222300      1.693700
H        2.996600     -0.000000     -1.388900
H       -0.010400      2.164200      0.837600
H        2.156300      2.154900     -0.393500
H        2.156300     -2.154900     -0.393400
H       -0.892900      0.000000      1.736600
C       -1.372200      0.000000     -0.340800
H       -0.857700      0.000000     -1.310600
C       -2.256000     -1.251200     -0.281600
H       -1.693600     -2.167300     -0.480900
H       -3.059100     -1.187200     -1.023600
H       -2.719400     -1.343800      0.708800
C       -2.256000      1.251200     -0.281600
H       -1.693600      2.167300     -0.480900
H       -2.719400      1.343700      0.708800
H       -3.059100      1.187200     -1.023600

27
ax-g MP2/6-311+G**
H       -0.260500     -2.349800     -0.427100
C       -0.729000     -1.376200     -0.621500
C       -2.397500      0.316600      0.202200
C       -0.245400      1.102200     -0.876700
C       -1.315200      1.398200      0.184700
C        0.371000     -0.310400     -0.803500
C       -1.774000     -1.057700      0.453200
H       -2.915100      0.303800     -0.768000
H       -0.721000      1.208500     -1.862400
H       -0.865800      1.465500      1.180800
H       -1.323300     -1.076300      1.452200
H       -1.264100     -1.472800     -1.577700
H       -3.151200      0.543900      0.965600
H        0.545400      1.861600     -0.837500
H       -1.762700      2.377600     -0.025000
H       -2.548800     -1.834300      0.445600
H        0.805300     -0.507100     -1.794900
C        1.573000     -0.457500      0.162900
H        1.760000     -1.538500      0.249100
C        2.829000      0.173100     -0.452300
H        3.057500     -0.270600     -1.427100
H        3.696200      0.027900      0.201200
H        2.696900      1.252000     -0.592600
C        1.385600      0.093900      1.580900
H        0.516200     -0.329000      2.088600
H        1.279500      1.183900      1.564900
H        2.270700     -0.139200      2.183800
