28
eq HF/6-31G*
C       -0.578900     -0.431700      0.000000
C       -2.768400     -0.177800      1.263300
C       -2.768400     -0.177800     -1.263300
C       -3.446000      0.359400      0.000000
C       -1.265200      0.115900     -1.264300
C       -1.265200      0.115900      1.264300
H       -2.924800     -1.253700      1.324600
H       -2.924800     -1.253700     -1.324600
H       -3.395100      1.447200      0.000000
H       -1.110900      1.191100     -1.325700
H       -1.110900      1.191100      1.325700
H       -0.725400     -1.510300      0.000000
H       -3.229200      0.252400      2.148400
H       -3.229200      0.252400     -2.148400
H       -4.500800      0.098000      0.000000
H       -0.799200     -0.314100     -2.146200
H       -0.799200     -0.314100      2.146200
C        0.921400     -0.187000      0.000000
C        3.693300      0.232300      0.000000
C        1.452700      1.101500      0.000000
C        1.809200     -1.256100      0.000000
C        3.181300     -1.052700      0.000000
C        2.820700      1.310100      0.000000
H        0.795600      1.953000      0.000000
H        1.425900     -2.261900      0.000000
H        3.845900     -1.898700      0.000000
H        3.206400      2.314400      0.000000
H        4.756400      0.394700      0.000000

28
ax-C HF/6-31G*
C       -0.652200      0.427500      0.997400
C       -2.224900     -1.327300     -0.077800
C       -1.982300      0.947900     -1.132800
C       -2.932200     -0.220100     -0.862100
C       -1.406000      1.496500      0.174100
C       -1.574500     -0.790100      1.205500
H       -1.480600     -1.786000     -0.720900
H       -1.173400      0.618600     -1.781200
H       -3.788900      0.139200     -0.293500
H       -2.224600      1.874700      0.784200
H       -2.370500     -0.475400      1.877400
H       -2.931200     -2.111300      0.182800
H       -2.503600      1.740800     -1.662500
H       -3.322500     -0.616500     -1.795500
H       -0.761300      2.344000     -0.030000
H       -1.044600     -1.583700      1.723500
H       -0.478700      0.855200      1.982800
C        0.740800      0.124000      0.436700
C        3.355800     -0.309100     -0.505800
C        1.665700      1.167000      0.346600
C        1.171000     -1.142000      0.059400
C        2.461200     -1.356400     -0.409700
C        2.950200      0.959800     -0.118000
H        1.380400      2.156800      0.657200
H        0.511800     -1.984500      0.132300
H        2.760200     -2.349400     -0.696300
H        3.636900      1.786100     -0.172400
H        4.354500     -0.474900     -0.868700

28
ax-H HF/6-31G*
C        0.593700     -1.056900      0.000100
C        2.207900      0.531700      1.266300
C        2.207900      0.531500     -1.266400
C        3.055400      0.681400     -0.000100
C        1.434200     -0.791300     -1.270400
C        1.434200     -0.791000      1.270600
H        1.524300      1.370800      1.353000
H        1.524300      1.370600     -1.353300
H        3.833100     -0.081000      0.000000
H        2.158300     -1.600200     -1.354500
H        2.158300     -1.599900      1.354800
H        2.846000      0.572100      2.145200
H        2.846000      0.571700     -2.145300
H        3.563800      1.641900     -0.000200
H        0.798800     -0.853900     -2.148600
H        0.798800     -0.853500      2.148800
H        0.387800     -2.122600      0.000200
C       -0.783000     -0.395400      0.000000
C       -3.383600      0.680200     -0.000100
C       -0.996600      0.982800     -0.000100
C       -1.910400     -1.214200      0.000100
C       -3.193100     -0.690200      0.000000
C       -2.277000      1.512300     -0.000100
H       -0.167800      1.661900     -0.000100
H       -1.785300     -2.283000      0.000100
H       -4.039500     -1.354300      0.000000
H       -2.406800      2.580400     -0.000100
H       -4.376400      1.093500     -0.000100

28
eq B3LYP/6-31G*
C        0.579000     -0.441900      0.000000
C        2.779800     -0.175400     -1.267600
C        2.779800     -0.175400      1.267600
C        3.457100      0.366300      0.000000
C        1.269900      0.109500      1.268800
C        1.269900      0.109500     -1.268800
H        2.942600     -1.261900     -1.328100
H        2.942600     -1.261900      1.328100
H        3.397800      1.465000     -0.000000
H        1.106200      1.195300      1.326600
H        1.106200      1.195300     -1.326600
H        0.728400     -1.532400      0.000000
H        3.243400      0.258100     -2.163100
H        3.243400      0.258100      2.163100
H        4.524700      0.111600      0.000000
H        0.799400     -0.322300      2.161000
H        0.799400     -0.322300     -2.161000
C       -0.920700     -0.193500      0.000000
C       -3.709800      0.242400      0.000000
C       -1.448900      1.107000     -0.000000
C       -1.820600     -1.267400      0.000000
C       -3.200800     -1.056300      0.000000
C       -2.826700      1.324400     -0.000000
H       -0.777200      1.962000     -0.000000
H       -1.433300     -2.284200      0.000000
H       -3.876900     -1.907700      0.000000
H       -3.211600      2.341100     -0.000000
H       -4.783400      0.411400     -0.000000

28
ax-C B3LYP/6-31G*
C       -0.660400      0.415300      1.012500
C       -2.212700     -1.336000     -0.106900
C       -1.984600      0.969200     -1.123200
C       -2.926800     -0.218300     -0.881000
C       -1.418300      1.500800      0.200800
C       -1.580500     -0.814000      1.197300
H       -1.443000     -1.773800     -0.754800
H       -1.157900      0.655300     -1.776000
H       -3.799600      0.125700     -0.305700
H       -2.250000      1.868500      0.819600
H       -2.393200     -0.512900      1.873400
H       -2.916100     -2.145300      0.129000
H       -2.512700      1.774100     -1.650300
H       -3.312500     -0.604500     -1.833200
H       -0.767200      2.362500      0.015700
H       -1.043400     -1.619300      1.713600
H       -0.489900      0.835900      2.014900
C        0.734200      0.124100      0.446900
C        3.365800     -0.301500     -0.511500
C        1.656300      1.180400      0.342200
C        1.174600     -1.152900      0.073700
C        2.472000     -1.364400     -0.402300
C        2.951000      0.976600     -0.130300
H        1.359200      2.180600      0.649200
H        0.509300     -2.005100      0.158200
H        2.780100     -2.367800     -0.685800
H        3.638800      1.816100     -0.195500
H        4.374500     -0.465300     -0.881400

28
ax-H B3LYP/6-31G*
C       -0.596900     -1.070500     -0.000000
C       -2.202500      0.535600     -1.271000
C       -2.202500      0.535600      1.271100
C       -3.050100      0.699700      0.000000
C       -1.444100     -0.801300      1.274400
C       -1.444100     -0.801300     -1.274400
H       -1.496700      1.371700     -1.356800
H       -1.496700      1.371700      1.356900
H       -3.845800     -0.060700      0.000000
H       -2.184800     -1.611000      1.351600
H       -2.184800     -1.611000     -1.351700
H       -2.843900      0.589500     -2.160400
H       -2.843900      0.589500      2.160400
H       -3.552700      1.675500      0.000000
H       -0.806400     -0.877600      2.163500
H       -0.806400     -0.877600     -2.163600
H       -0.388500     -2.148200     -0.000000
C        0.776800     -0.404600     -0.000000
C        3.391200      0.690800      0.000000
C        0.985500      0.985400      0.000000
C        1.917200     -1.224500     -0.000000
C        3.206500     -0.691700      0.000000
C        2.273300      1.525000      0.000000
H        0.141500      1.664900      0.000000
H        1.790000     -2.305100     -0.000000
H        4.065200     -1.358600      0.000000
H        2.399800      2.604900      0.000000
H        4.392700      1.112900      0.000000

28
eq B3LYP-D3/6-31G*
C        0.579300     -0.449600      0.000100
C        2.775300     -0.176700     -1.266500
C        2.775400     -0.176200      1.266600
C        3.447700      0.373900     -0.000100
C        1.265800      0.107300      1.267700
C        1.265800      0.106800     -1.267700
H        2.938200     -1.263600     -1.317600
H        2.938200     -1.263100      1.318100
H        3.371600      1.471600     -0.000300
H        1.101300      1.193200      1.317800
H        1.101300      1.192600     -1.318300
H        0.735600     -1.539100      0.000300
H        3.239500      0.251900     -2.163900
H        3.239500      0.252800      2.163800
H        4.518300      0.132800     -0.000000
H        0.792500     -0.320900      2.160000
H        0.792500     -0.321800     -2.159900
C       -0.917900     -0.200200      0.000000
C       -3.702900      0.250500     -0.000100
C       -1.437900      1.103200     -0.000200
C       -1.821800     -1.270000      0.000300
C       -3.201000     -1.051300      0.000200
C       -2.814200      1.328300     -0.000300
H       -0.759300      1.952600     -0.000400
H       -1.439000     -2.288500      0.000500
H       -3.881800     -1.898800      0.000400
H       -3.194000      2.347000     -0.000500
H       -4.775600      0.425000     -0.000100

28
ax-C B3LYP-D3/6-31G*
C       -0.672300      0.403000      1.035400
C       -2.181200     -1.337300     -0.143500
C       -1.940900      0.982500     -1.116600
C       -2.883200     -0.213300     -0.919200
C       -1.425300      1.498000      0.233700
C       -1.594700     -0.828200      1.186700
H       -1.385300     -1.750500     -0.775000
H       -1.087000      0.678500     -1.738300
H       -3.771300      0.117700     -0.359800
H       -2.281100      1.834200      0.837100
H       -2.429400     -0.532400      1.837600
H       -2.880700     -2.159300      0.056300
H       -2.453800      1.790000     -1.654000
H       -3.241300     -0.586900     -1.886800
H       -0.786600      2.375700      0.086500
H       -1.072200     -1.636300      1.713200
H       -0.505200      0.805400      2.045800
C        0.720700      0.119100      0.464900
C        3.344900     -0.292000     -0.519100
C        1.631400      1.182600      0.339500
C        1.169100     -1.157900      0.102000
C        2.462700     -1.362300     -0.387000
C        2.922400      0.986200     -0.146000
H        1.328100      2.182700      0.639500
H        0.514400     -2.015900      0.203900
H        2.777100     -2.365800     -0.662900
H        3.601200      1.831400     -0.228400
H        4.350200     -0.450000     -0.900200

28
ax-H B3LYP-D3/6-31G*
C       -0.600500     -1.083000     -0.000000
C       -2.180200      0.540300     -1.271300
C       -2.180200      0.540200      1.271400
C       -3.025200      0.715800      0.000000
C       -1.445400     -0.809300      1.273100
C       -1.445400     -0.809200     -1.273200
H       -1.459000      1.362500     -1.355200
H       -1.459000      1.362500      1.355300
H       -3.828000     -0.037100      0.000000
H       -2.200600     -1.606200      1.342700
H       -2.200600     -1.606100     -1.342700
H       -2.820100      0.606300     -2.160700
H       -2.820000      0.606200      2.160700
H       -3.516400      1.697200      0.000100
H       -0.809900     -0.899700      2.162300
H       -0.809900     -0.899600     -2.162400
H       -0.393900     -2.161200     -0.000100
C        0.768800     -0.413000     -0.000000
C        3.375200      0.699100      0.000000
C        0.967800      0.978000     -0.000000
C        1.913600     -1.226200     -0.000000
C        3.199400     -0.684900      0.000000
C        2.251800      1.526300      0.000000
H        0.119100      1.650200     -0.000000
H        1.793200     -2.307500     -0.000000
H        4.062500     -1.345900      0.000000
H        2.371100      2.606900      0.000000
H        4.373900      1.127600      0.000000

28
eq wB97x-D/6-31G*
C       -0.579400     -0.446300      0.000000
C       -2.765500     -0.176400      1.262900
C       -2.765500     -0.176500     -1.262900
C       -3.436700      0.370500     -0.000000
C       -1.261200      0.108700     -1.263400
C       -1.261200      0.108700      1.263400
H       -2.926700     -1.262700      1.315400
H       -2.926700     -1.262700     -1.315300
H       -3.364100      1.467600     -0.000000
H       -1.099200      1.194700     -1.313100
H       -1.099200      1.194800      1.313100
H       -0.734600     -1.535600      0.000000
H       -3.229200      0.253800      2.158100
H       -3.229200      0.253800     -2.158100
H       -4.505000      0.124800     -0.000000
H       -0.787900     -0.319700     -2.154500
H       -0.787900     -0.319600      2.154500
C        0.915000     -0.198600      0.000000
C        3.691100      0.248000     -0.000000
C        1.433700      1.100400     -0.000000
C        1.814200     -1.266200      0.000000
C        3.189800     -1.049400      0.000000
C        2.806300      1.323600     -0.000000
H        0.756400      1.951000     -0.000000
H        1.430900     -2.284100      0.000000
H        3.869500     -1.896900      0.000000
H        3.186800      2.341100     -0.000000
H        4.763200      0.421400     -0.000000

28
ax-C wB97x-D/6-31G*
C       -0.676500      0.385200      1.044900
C       -2.159200     -1.334600     -0.174000
C       -1.923500      0.997700     -1.097600
C       -2.857000     -0.203800     -0.933900
C       -1.426700      1.487300      0.263900
C       -1.591600     -0.847700      1.166800
H       -1.355800     -1.733100     -0.805200
H       -1.062700      0.713000     -1.717900
H       -3.753100      0.110600     -0.379500
H       -2.290300      1.804000      0.865400
H       -2.434200     -0.565500      1.812700
H       -2.857300     -2.161000      0.004500
H       -2.438000      1.811800     -1.621100
H       -3.199200     -0.561400     -1.912000
H       -0.794600      2.372500      0.140200
H       -1.073200     -1.662200      1.686100
H       -0.512300      0.766200      2.062800
C        0.713800      0.113800      0.470800
C        3.327800     -0.279600     -0.521800
C        1.611200      1.181200      0.334500
C        1.169600     -1.157700      0.115100
C        2.458600     -1.353500     -0.378300
C        2.897700      0.993300     -0.155200
H        1.303000      2.180800      0.630300
H        0.523300     -2.021500      0.226100
H        2.780000     -2.355300     -0.649300
H        3.568200      1.843200     -0.246500
H        4.331600     -0.431200     -0.907400

28
ax-H wB97x-D/6-31G*
C        0.600100     -1.077300     -0.000000
C        2.176700      0.537800      1.267500
C        2.176700      0.537800     -1.267500
C        3.019400      0.708900      0.000000
C        1.438400     -0.804500     -1.269800
C        1.438400     -0.804500      1.269800
H        1.461300      1.364300      1.354200
H        1.461300      1.364300     -1.354200
H        3.818300     -0.046800      0.000000
H        2.190000     -1.603300     -1.344900
H        2.190000     -1.603300      1.344900
H        2.818300      0.597900      2.154600
H        2.818300      0.597900     -2.154600
H        3.512800      1.687800      0.000000
H        0.799500     -0.888600     -2.156100
H        0.799500     -0.888600      2.156100
H        0.392900     -2.154700     -0.000000
C       -0.767200     -0.409700     -0.000000
C       -3.366700      0.695000      0.000000
C       -0.966800      0.976600     -0.000000
C       -1.906700     -1.222400     -0.000000
C       -3.189800     -0.684600      0.000000
C       -2.247800      1.521400      0.000000
H       -0.119700      1.651700     -0.000000
H       -1.785200     -2.303200     -0.000000
H       -4.051300     -1.346300      0.000000
H       -2.368800      2.601100      0.000000
H       -4.365200      1.121900      0.000000

28
eq M06-2X/6-31G*
C        0.580100     -0.451200      0.000000
C        2.762600     -0.178200     -1.260900
C        2.762600     -0.178100      1.260900
C        3.430800      0.374800     -0.000000
C        1.259300      0.108900      1.260900
C        1.259300      0.108800     -1.260900
H        2.921100     -1.264900     -1.305100
H        2.921100     -1.264700      1.305200
H        3.346400      1.470600     -0.000100
H        1.098100      1.195600      1.300200
H        1.098100      1.195500     -1.300300
H        0.736100     -1.540700      0.000100
H        3.227500      0.245500     -2.157900
H        3.227500      0.245700      2.157900
H        4.500700      0.139000     -0.000000
H        0.782900     -0.312500      2.153200
H        0.782900     -0.312700     -2.153200
C       -0.913000     -0.202600      0.000000
C       -3.687200      0.252200     -0.000000
C       -1.426800      1.098900     -0.000000
C       -1.814700     -1.268400      0.000100
C       -3.190100     -1.047300      0.000000
C       -2.799200      1.326000     -0.000100
H       -0.745100      1.946300     -0.000100
H       -1.431800     -2.286200      0.000100
H       -3.872500     -1.892100      0.000100
H       -3.177300      2.344000     -0.000100
H       -4.758300      0.428700     -0.000000

28
ax-C M06-2X/6-31G*
C       -0.687100      0.358700      1.064400
C       -2.115700     -1.338100     -0.229400
C       -1.909100      1.023500     -1.069900
C       -2.827000     -0.194900     -0.956400
C       -1.443000      1.475900      0.314600
C       -1.589000     -0.885300      1.138700
H       -1.288100     -1.687400     -0.858200
H       -1.033000      0.766900     -1.681000
H       -3.730200      0.087300     -0.396900
H       -2.321400      1.754100      0.913100
H       -2.450400     -0.629100      1.770000
H       -2.794300     -2.188500     -0.097800
H       -2.424500      1.845500     -1.578400
H       -3.156800     -0.523600     -1.948000
H       -0.824700      2.375200      0.233500
H       -1.071700     -1.705600      1.648800
H       -0.525500      0.708500      2.093900
C        0.701300      0.108600      0.478900
C        3.315000     -0.258600     -0.524300
C        1.173700     -1.161400      0.136900
C        1.580600      1.188600      0.321800
C        2.867600      1.013100     -0.172800
C        2.463200     -1.344300     -0.361500
H        0.538400     -2.031600      0.263000
H        1.258300      2.186500      0.607200
H        3.524500      1.871200     -0.279900
H        2.798700     -2.344000     -0.621000
H        4.318500     -0.400200     -0.913300

28
eq wB97x-V/6-31G*
C       -0.459418     -0.000000      0.264336
C       -0.184963     -1.264305      2.451664
C       -0.184964      1.264304      2.451664
C        0.368468      0.000000      3.121603
C        0.100676      1.264682      0.944223
C        0.100677     -1.264682      0.944223
H       -1.273639     -1.312736      2.613554
H       -1.273640      1.312735      2.613554
H        1.467345      0.000000      3.041198
H        1.189069      1.310945      0.780667
H        1.189071     -1.310944      0.780668
H       -1.551263     -0.000001      0.420191
H        0.243453     -2.162812      2.916689
H        0.243452      2.162812      2.916689
H        0.129227      0.000000      4.193881
H       -0.326926      2.158648      0.469351
H       -0.326924     -2.158648      0.469350
C       -0.211485      0.000000     -1.234029
C        0.235228     -0.000000     -4.014916
C        1.090278     -0.000001     -1.753019
C       -1.281772      0.000001     -2.133987
C       -1.064668      0.000001     -3.512544
C        1.313383     -0.000001     -3.128581
H        1.943029     -0.000002     -1.074133
H       -2.301519      0.000002     -1.748140
H       -1.914065      0.000001     -4.193916
H        2.333125     -0.000002     -3.510664
H        0.408764     -0.000000     -5.089576

28
ax-C wB97x-V/6-31G*
C        0.000808      0.641732     -1.037454
C       -0.074604      1.981955      1.161638
C       -2.064656      0.596493      0.464714
C       -1.603997      1.868398      1.186849
C       -1.542906      0.574988     -0.976823
C        0.470265      1.897163     -0.274245
H        0.346699      1.174877      1.777284
H       -1.689864     -0.288800      1.001403
H       -2.044899      2.746077      0.687287
H       -1.944432      1.447690     -1.515704
H        0.108902      2.774506     -0.832601
H        0.245566      2.928327      1.619539
H       -3.161381      0.531062      0.466966
H       -1.967415      1.876912      2.223606
H       -1.915816     -0.312348     -1.503353
H        1.566785      1.965863     -0.279525
H        0.281453      0.778835     -2.094146
C        0.656519     -0.669361     -0.591209
C        1.853996     -3.134114      0.112401
C        0.252842     -1.874506     -1.187530
C        1.689219     -0.731229      0.351544
C        2.279602     -1.947616      0.702600
C        0.837726     -3.090192     -0.842844
H       -0.526813     -1.863630     -1.948337
H        2.054623      0.177121      0.824132
H        3.078444     -1.961145      1.442619
H        0.501024     -4.006476     -1.325495
H        2.312309     -4.082580      0.386683

28
ax-H wB97x-V/6-31G*
C       -0.358049      0.349150     -1.112513
C        0.243961      2.082445      0.664892
C       -1.957438      0.861599      0.840606
C       -1.221242      2.180583      1.106714
C       -1.820499      0.429989     -0.629175
C        0.336293      1.698885     -0.816568
H        0.762421      1.323663      1.271278
H       -1.543812      0.089659      1.504572
H       -1.712295      2.993509      0.547860
H       -2.332706      1.175626     -1.256651
H       -0.158038      2.477187     -1.419154
H        0.760326      3.036742      0.837446
H       -3.021802      0.960399      1.095784
H       -1.286577      2.442653      2.171672
H       -2.339736     -0.522004     -0.805876
H        1.384596      1.676775     -1.139352
H       -0.382885      0.226974     -2.207319
C        0.436602     -0.843773     -0.570693
C        1.972898     -3.045856      0.320724
C       -0.132558     -1.857137      0.209318
C        1.792878     -0.973538     -0.909338
C        2.553541     -2.054362     -0.471147
C        0.625213     -2.943549      0.653018
H       -1.185132     -1.815787      0.478175
H        2.264093     -0.221139     -1.540736
H        3.603142     -2.124360     -0.752739
H        0.152442     -3.713056      1.261603
H        2.564362     -3.891275      0.667597

28
eq MP2/6-31G*
C       -0.581500     -0.447600      0.000000
C       -2.760200     -0.178000      1.260300
C       -2.760200     -0.178000     -1.260300
C       -3.428700      0.371300     -0.000000
C       -1.258400      0.110300     -1.259900
C       -1.258400      0.110400      1.259900
H       -2.919000     -1.264200      1.309800
H       -2.919000     -1.264200     -1.309700
H       -3.351900      1.467400     -0.000000
H       -1.096800      1.196300     -1.302800
H       -1.096800      1.196300      1.302800
H       -0.737300     -1.538300      0.000000
H       -3.226400      0.248200      2.157100
H       -3.226400      0.248100     -2.157100
H       -4.498900      0.131000     -0.000000
H       -0.780600     -0.314500     -2.151400
H       -0.780600     -0.314400      2.151400
C        0.907500     -0.201200      0.000000
C        3.689300      0.250600     -0.000000
C        1.423800      1.103700     -0.000000
C        1.810500     -1.272400      0.000000
C        3.189600     -1.052600      0.000000
C        2.800800      1.328700     -0.000000
H        0.745700      1.955200     -0.000000
H        1.426300     -2.291500      0.000000
H        3.872700     -1.899100      0.000000
H        3.181600      2.347600     -0.000000
H        4.762500      0.426000     -0.000000

28
ax-C MP2/6-31G*
C       -0.697500      0.329300      1.080700
C       -2.092800     -1.337300     -0.274300
C       -1.892700      1.050600     -1.042600
C       -2.794300     -0.181700     -0.987200
C       -1.456900      1.461300      0.362600
C       -1.596200     -0.916700      1.112700
H       -1.252400     -1.672200     -0.892200
H       -1.005000      0.832300     -1.650300
H       -3.717500      0.073500     -0.448100
H       -2.349400      1.705700      0.956300
H       -2.469400     -0.677300      1.735400
H       -2.773100     -2.192700     -0.177200
H       -2.415100      1.882600     -1.530600
H       -3.093400     -0.486200     -1.997500
H       -0.853900      2.374400      0.325900
H       -1.087500     -1.747900      1.615300
H       -0.538300      0.646900      2.122800
C        0.685700      0.099500      0.481700
C        3.311900     -0.236400     -0.526800
C        1.552500      1.193400      0.317100
C        1.182700     -1.171000      0.154500
C        2.475600     -1.337700     -0.349600
C        2.844300      1.033700     -0.183800
H        1.220900      2.191100      0.595800
H        0.566300     -2.053300      0.293200
H        2.828200     -2.336100     -0.599400
H        3.488400      1.902600     -0.299400
H        4.317300     -0.365700     -0.920100

28
ax-H MP2/6-31G*
C        0.604800     -1.080000      0.000200
C        2.163600      0.541000      1.264900
C        2.163400      0.540700     -1.265100
C        3.005400      0.713200     -0.000200
C        1.440200     -0.806800     -1.266900
C        1.440300     -0.806500      1.267100
H        1.441600      1.360400      1.349200
H        1.441400      1.360100     -1.349500
H        3.804600     -0.041400     -0.000100
H        2.199600     -1.598900     -1.340000
H        2.199700     -1.598600      1.340300
H        2.804200      0.608500      2.153100
H        2.803900      0.608000     -2.153400
H        3.499500      1.692500     -0.000300
H        0.800600     -0.901300     -2.152800
H        0.800700     -0.900700      2.153000
H        0.392600     -2.158500      0.000300
C       -0.755100     -0.410000      0.000100
C       -3.364800      0.693800     -0.000100
C       -0.956800      0.981400      0.000000
C       -1.898100     -1.226800      0.000100
C       -3.186100     -0.690000     -0.000000
C       -2.243700      1.524600     -0.000100
H       -0.112500      1.660200      0.000000
H       -1.773900     -2.308700      0.000100
H       -4.048200     -1.353400     -0.000000
H       -2.367600      2.605400     -0.000100
H       -4.365000      1.120200     -0.000100

28
eq HF/6-311+G*
C       -0.578900     -0.430800      0.000000
C       -2.768000     -0.177100      1.263000
C       -2.768000     -0.177100     -1.263000
C       -3.446100      0.357600      0.000000
C       -1.265400      0.116000     -1.264000
C       -1.265400      0.116000      1.264000
H       -2.924500     -1.253900      1.326600
H       -2.924500     -1.253900     -1.326600
H       -3.398000      1.446500      0.000000
H       -1.110800      1.192000     -1.325300
H       -1.110800      1.192000      1.325300
H       -0.722200     -1.510100      0.000000
H       -3.228200      0.254800      2.148100
H       -3.228200      0.254800     -2.148100
H       -4.500800      0.093700      0.000000
H       -0.799500     -0.314100     -2.146500
H       -0.799500     -0.314100      2.146500
C        0.920700     -0.186200      0.000000
C        3.693800      0.231200      0.000000
C        1.453300      1.101700      0.000000
C        1.807800     -1.255400      0.000000
C        3.180600     -1.052900      0.000000
C        2.821400      1.309200      0.000000
H        0.798100      1.954700      0.000000
H        1.424900     -2.261500      0.000000
H        3.844200     -1.899700      0.000000
H        3.207600      2.313400      0.000000
H        4.757000      0.392800      0.000000

28
ax-C HF/6-311+G*
C       -0.650000      0.430900      0.990700
C       -2.231800     -1.326200     -0.067500
C       -1.991400      0.943000     -1.134800
C       -2.941000     -0.221800     -0.852800
C       -1.404000      1.496900      0.164400
C       -1.570900     -0.785300      1.208400
H       -1.493200     -1.790900     -0.714200
H       -1.187900      0.609100     -1.788900
H       -3.794700      0.142000     -0.280800
H       -2.217800      1.881700      0.778200
H       -2.361800     -0.466700      1.885500
H       -2.938800     -2.107100      0.202500
H       -2.515500      1.735200     -1.663800
H       -3.337100     -0.622100     -1.782600
H       -0.757000      2.340700     -0.048900
H       -1.037800     -1.577700      1.725600
H       -0.472300      0.863400      1.973300
C        0.743100      0.125300      0.432000
C        3.360500     -0.311800     -0.503600
C        1.670800      1.166000      0.347700
C        1.171100     -1.139900      0.052400
C        2.462700     -1.356600     -0.413100
C        2.956300      0.956900     -0.113300
H        1.387400      2.156200      0.659000
H        0.509600     -1.981100      0.119500
H        2.760000     -2.349700     -0.701300
H        3.645200      1.781900     -0.162500
H        4.359900     -0.479300     -0.863500

28
ax-H HF/6-311+G*
C        0.593000     -1.053500      0.000100
C        2.212300      0.530300      1.265700
C        2.212300      0.530100     -1.265800
C        3.060000      0.677000     -0.000100
C        1.432800     -0.788500     -1.270600
C        1.432800     -0.788300      1.270800
H        1.532400      1.373400      1.352900
H        1.532400      1.373200     -1.353200
H        3.835800     -0.088700      0.000000
H        2.153400     -1.601500     -1.355600
H        2.153400     -1.601200      1.355900
H        2.850600      0.567700      2.145200
H        2.850600      0.567300     -2.145300
H        3.571800      1.636200     -0.000200
H        0.796300     -0.847500     -2.148700
H        0.796300     -0.847100      2.148900
H        0.385400     -2.118700      0.000200
C       -0.784000     -0.393700      0.000000
C       -3.386800      0.678200     -0.000100
C       -0.999600      0.984000     -0.000100
C       -1.909900     -1.213800      0.000100
C       -3.193900     -0.691500      0.000000
C       -2.280800      1.511600     -0.000100
H       -0.172400      1.664900     -0.000100
H       -1.783700     -2.282600      0.000200
H       -4.039100     -1.357100      0.000100
H       -2.412200      2.579500     -0.000200
H       -4.380000      1.090300     -0.000100

28
eq B3LYP/6-311+G*
C        0.578200     -0.437000      0.000000
C        2.777300     -0.175600     -1.267100
C        2.777300     -0.175600      1.267100
C        3.457300      0.360500     -0.000000
C        1.269100      0.112900      1.267900
C        1.269100      0.112900     -1.267900
H        2.937100     -1.259900     -1.331400
H        2.937100     -1.259900      1.331400
H        3.407400      1.457400     -0.000000
H        1.107700      1.196500      1.325800
H        1.107700      1.196500     -1.325800
H        0.724200     -1.525500      0.000000
H        3.240100      0.258600     -2.159600
H        3.240100      0.258600      2.159600
H        4.520400      0.098100      0.000000
H        0.799300     -0.318300      2.157700
H        0.799300     -0.318300     -2.157700
C       -0.920200     -0.190800      0.000000
C       -3.707300      0.238400      0.000000
C       -1.451000      1.106300     -0.000000
C       -1.816900     -1.264900      0.000000
C       -3.196100     -1.057100      0.000000
C       -2.827500      1.320400     -0.000000
H       -0.784500      1.962200     -0.000000
H       -1.429400     -2.279100      0.000000
H       -3.869000     -1.907800      0.000000
H       -3.214100      2.333800     -0.000000
H       -4.778800      0.404400     -0.000000

28
ax-C B3LYP/6-311+G*
C       -0.659600      0.401300      1.014000
C       -2.205600     -1.337500     -0.126200
C       -1.995600      0.983600     -1.106100
C       -2.928800     -0.212600     -0.878800
C       -1.421700      1.495900      0.221200
C       -1.573100     -0.833300      1.183600
H       -1.436800     -1.758700     -0.782000
H       -1.175800      0.687300     -1.771800
H       -3.800500      0.115400     -0.296800
H       -2.248000      1.854000      0.848500
H       -2.383100     -0.547100      1.865700
H       -2.901700     -2.152800      0.097900
H       -2.531700      1.793000     -1.612700
H       -3.313700     -0.585200     -1.833800
H       -0.773900      2.358400      0.045200
H       -1.032100     -1.641700      1.685300
H       -0.485800      0.805900      2.019400
C        0.735000      0.121300      0.444600
C        3.365400     -0.291900     -0.512400
C        1.649900      1.180600      0.337000
C        1.181700     -1.151900      0.074600
C        2.478500     -1.357600     -0.400600
C        2.944000      0.982800     -0.134300
H        1.349700      2.178500      0.639500
H        0.522800     -2.006000      0.160000
H        2.791900     -2.357500     -0.680900
H        3.626200      1.823400     -0.201200
H        4.372500     -0.450700     -0.881100

28
ax-H B3LYP/6-311+G*
C        0.595300     -1.066400      0.000000
C        2.206100      0.533900      1.269500
C        2.206100      0.533900     -1.269500
C        3.055200      0.690600     -0.000000
C        1.438800     -0.796600     -1.275100
C        1.438800     -0.796600      1.275200
H        1.508400      1.373800      1.353800
H        1.508400      1.373800     -1.353900
H        3.843400     -0.074200     -0.000000
H        2.171200     -1.610000     -1.360300
H        2.171200     -1.609900      1.360300
H        2.845600      0.583900      2.157200
H        2.845600      0.583900     -2.157200
H        3.563800      1.660300     -0.000000
H        0.797900     -0.863800     -2.159500
H        0.797900     -0.863700      2.159500
H        0.386200     -2.141200      0.000000
C       -0.778200     -0.403500      0.000000
C       -3.389700      0.689500     -0.000000
C       -0.987100      0.984300     -0.000000
C       -1.916500     -1.222800      0.000000
C       -3.204500     -0.690800      0.000000
C       -2.273400      1.522800     -0.000000
H       -0.146100      1.663900     -0.000000
H       -1.789600     -2.301000      0.000000
H       -4.061300     -1.356000      0.000000
H       -2.400700      2.600100     -0.000000
H       -4.388900      1.110300     -0.000000

28
eq B3LYP-D3/6-311+G*
C        0.578600     -0.445800      0.000100
C        2.772700     -0.176700     -1.266000
C        2.772700     -0.176100      1.266100
C        3.446500      0.370000     -0.000100
C        1.264700      0.109300      1.267100
C        1.264700      0.108700     -1.267200
H        2.934000     -1.261400     -1.320000
H        2.934000     -1.260800      1.320500
H        3.376700      1.465800     -0.000300
H        1.101700      1.192900      1.318000
H        1.101700      1.192300     -1.318400
H        0.731200     -1.533300      0.000300
H        3.235900      0.252500     -2.160500
H        3.235900      0.253400      2.160400
H        4.513400      0.123900     -0.000000
H        0.792100     -0.319100      2.156600
H        0.792100     -0.320000     -2.156500
C       -0.917200     -0.198200      0.000000
C       -3.699900      0.247500     -0.000100
C       -1.438900      1.102400     -0.000200
C       -1.818400     -1.267600      0.000300
C       -3.196500     -1.051400      0.000200
C       -2.813800      1.324900     -0.000300
H       -0.764900      1.952100     -0.000400
H       -1.435900     -2.283600      0.000500
H       -3.874800     -1.897700      0.000400
H       -3.194800      2.340500     -0.000500
H       -4.770300      0.419900     -0.000100

28
ax-C B3LYP-D3/6-311+G*
C       -0.669500      0.403900      1.030800
C       -2.185400     -1.335800     -0.137700
C       -1.944600      0.980300     -1.116100
C       -2.887500     -0.212600     -0.912300
C       -1.421700      1.497900      0.229400
C       -1.590100     -0.826400      1.187300
H       -1.397500     -1.753800     -0.771900
H       -1.097500      0.674600     -1.742200
H       -3.771700      0.120200     -0.352300
H       -2.272000      1.838400      0.833800
H       -2.418500     -0.531400      1.842700
H       -2.885600     -2.152200      0.068100
H       -2.458200      1.786000     -1.650500
H       -3.248200     -0.586900     -1.875800
H       -0.781900      2.370600      0.077500
H       -1.065500     -1.632300      1.709500
H       -0.498200      0.805800      2.037600
C        0.722400      0.119700      0.461500
C        3.343900     -0.293600     -0.517900
C        1.633900      1.180200      0.339900
C        1.168200     -1.155100      0.097100
C        2.460700     -1.360800     -0.389600
C        2.923700      0.982700     -0.143000
H        1.333200      2.178700      0.639000
H        0.513300     -2.010500      0.193800
H        2.773700     -2.361700     -0.666600
H        3.603200      1.824400     -0.221900
H        4.347200     -0.452300     -0.896900

28
ax-H B3LYP-D3/6-311+G*
C       -0.598800     -1.079900     -0.000000
C       -2.182000      0.538600     -1.270200
C       -2.181900      0.538600      1.270300
C       -3.027400      0.709500      0.000000
C       -1.440700     -0.806200      1.273600
C       -1.440700     -0.806100     -1.273600
H       -1.467700      1.363700     -1.354600
H       -1.467600      1.363700      1.354600
H       -3.825700     -0.044900      0.000000
H       -2.189300     -1.605500      1.348400
H       -2.189300     -1.605500     -1.348400
H       -2.820900      0.601100     -2.157400
H       -2.820800      0.601000      2.157400
H       -3.521200      1.686600      0.000100
H       -0.802800     -0.890200      2.158600
H       -0.802800     -0.890100     -2.158600
H       -0.391200     -2.155000     -0.000100
C        0.769700     -0.412200     -0.000000
C        3.372200      0.698500      0.000000
C        0.967900      0.976700      0.000000
C        1.912600     -1.224400     -0.000000
C        3.196900     -0.683400     -0.000000
C        2.250100      1.524300      0.000000
H        0.121300      1.647500      0.000000
H        1.792900     -2.303300     -0.000000
H        4.058500     -1.342300     -0.000000
H        2.370000      2.602400      0.000000
H        4.368500      1.126200      0.000000

28
eq wB97x-D/6-311+G*
C       -0.578700     -0.445600      0.000000
C       -2.762200     -0.175800      1.261800
C       -2.762200     -0.175800     -1.261800
C       -3.433000      0.369400     -0.000000
C       -1.259500      0.108400     -1.262200
C       -1.259500      0.108400      1.262200
H       -2.923600     -1.260400      1.315900
H       -2.923600     -1.260400     -1.315800
H       -3.362000      1.465000     -0.000000
H       -1.096800      1.192700     -1.312000
H       -1.096800      1.192700      1.312000
H       -0.730200     -1.533500      0.000000
H       -3.224700      0.254400      2.155300
H       -3.224700      0.254300     -2.155300
H       -4.499200      0.123400     -0.000000
H       -0.786700     -0.319800     -2.151500
H       -0.786700     -0.319700      2.151500
C        0.913700     -0.198400      0.000000
C        3.686500      0.247600     -0.000000
C        1.431900      1.098800     -0.000000
C        1.811800     -1.264400      0.000000
C        3.185800     -1.047800      0.000000
C        2.802600      1.321600     -0.000000
H        0.756500      1.948600     -0.000000
H        1.429300     -2.280700      0.000000
H        3.864700     -1.893500      0.000000
H        3.183000      2.337300     -0.000000
H        4.756800      0.420700     -0.000000

28
ax-C wB97x-D/6-311+G*
C       -0.675300      0.382300      1.043200
C       -2.158600     -1.333100     -0.175700
C       -1.923700      0.999200     -1.093500
C       -2.856200     -0.201400     -0.931200
C       -1.424700      1.485700      0.266700
C       -1.587300     -0.850800      1.163600
H       -1.359200     -1.731200     -0.809000
H       -1.066000      0.715700     -1.716000
H       -3.750700      0.111500     -0.376300
H       -2.285600      1.801800      0.869200
H       -2.426000     -0.572900      1.813300
H       -2.856000     -2.157700      0.002500
H       -2.437600      1.813100     -1.613700
H       -3.199100     -0.555900     -1.907900
H       -0.792800      2.368700      0.144900
H       -1.066700     -1.664900      1.677000
H       -0.507400      0.759200      2.059800
C        0.713600      0.113400      0.468900
C        3.324700     -0.278500     -0.521000
C        1.609400      1.179700      0.333400
C        1.169000     -1.155800      0.113400
C        2.456700     -1.351000     -0.378600
C        2.894500      0.992400     -0.154700
H        1.301100      2.177900      0.627000
H        0.523300     -2.018000      0.222000
H        2.778700     -2.350700     -0.649500
H        3.564200      1.840800     -0.245000
H        4.327000     -0.429600     -0.905400

28
ax-H wB97x-D/6-311+G*
C        0.599100     -1.075400     -0.000000
C        2.175400      0.536800      1.266000
C        2.175400      0.536800     -1.266000
C        3.017800      0.705200      0.000000
C        1.434700     -0.802400     -1.269500
C        1.434700     -0.802400      1.269500
H        1.463500      1.364100      1.352400
H        1.463500      1.364100     -1.352400
H        3.814100     -0.051100      0.000000
H        2.182500     -1.602200     -1.347500
H        2.182500     -1.602200      1.347500
H        2.815400      0.596100      2.151900
H        2.815400      0.596100     -2.151900
H        3.513000      1.681000      0.000000
H        0.794600     -0.883700     -2.152900
H        0.794600     -0.883700      2.152900
H        0.390200     -2.150200     -0.000000
C       -0.766800     -0.409300     -0.000000
C       -3.362300      0.694500      0.000000
C       -0.965400      0.975100      0.000000
C       -1.904600     -1.220700     -0.000000
C       -3.186000     -0.683000     -0.000000
C       -2.244600      1.519500      0.000000
H       -0.119600      1.648800      0.000000
H       -1.783200     -2.299800     -0.000000
H       -4.046600     -1.343100     -0.000000
H       -2.365900      2.597300      0.000000
H       -4.359000      1.121000      0.000000

28
eq M06-2X/6-311+G*
C        0.580100     -0.451200      0.000000
C        2.760600     -0.178200     -1.260700
C        2.760600     -0.178100      1.260800
C        3.428400      0.374600     -0.000000
C        1.257800      0.109100      1.261000
C        1.257800      0.109000     -1.261000
H        2.919300     -1.262700     -1.306000
H        2.919300     -1.262500      1.306100
H        3.344700      1.468400     -0.000100
H        1.096800      1.193500      1.300700
H        1.096800      1.193400     -1.300800
H        0.733200     -1.538500      0.000100
H        3.223900      0.246500     -2.155300
H        3.223900      0.246700      2.155300
H        4.495800      0.138100     -0.000000
H        0.782200     -0.313500      2.150600
H        0.782200     -0.313700     -2.150600
C       -0.911800     -0.202600      0.000000
C       -3.684300      0.252000     -0.000000
C       -1.425500      1.097800     -0.000000
C       -1.813100     -1.267100      0.000100
C       -3.187600     -1.045900      0.000000
C       -2.796600      1.324600     -0.000100
H       -0.746500      1.944300     -0.000100
H       -1.432200     -2.283400      0.000100
H       -3.869100     -1.888800      0.000100
H       -3.174400      2.340500     -0.000100
H       -4.753300      0.428300     -0.000000

28
ax-C M06-2X/6-311+G*
C       -0.683800      0.367500      1.057800
C       -2.126100     -1.336500     -0.212900
C       -1.909900      1.013600     -1.078700
C       -2.835400     -0.196900     -0.946600
C       -1.436400      1.480000      0.298300
C       -1.587000     -0.873700      1.147100
H       -1.308900     -1.697200     -0.844800
H       -1.040200      0.743800     -1.689800
H       -3.732100      0.096300     -0.386400
H       -2.309800      1.768500      0.895400
H       -2.441400     -0.611100      1.781400
H       -2.808400     -2.178600     -0.066800
H       -2.421400      1.831300     -1.593300
H       -3.171000     -0.533500     -1.931100
H       -0.814600      2.372300      0.204700
H       -1.068700     -1.689200      1.658800
H       -0.517200      0.725800      2.080800
C        0.703600      0.110600      0.475100
C        3.315400     -0.265500     -0.523300
C        1.169800     -1.159100      0.130200
C        1.588200      1.185600      0.325100
C        2.874200      1.005800     -0.167100
C        2.458600     -1.346100     -0.366100
H        0.532900     -2.025800      0.251500
H        1.271900      2.182200      0.613300
H        3.535100      1.858900     -0.268100
H        2.789800     -2.344500     -0.628000
H        4.316800     -0.410400     -0.910400

28
eq wB97x-V/6-311+G*
C       -0.458318      0.000010      0.264368
C       -0.184353     -1.263281      2.449037
C       -0.184377      1.263274      2.449056
C        0.367183     -0.000004      3.118713
C        0.100431      1.263784      0.943233
C        0.100457     -1.263761      0.943216
H       -1.271506     -1.313497      2.611373
H       -1.271531      1.313468      2.611396
H        1.464814      0.000007      3.040542
H        1.187208      1.310833      0.779099
H        1.187236     -1.310783      0.779084
H       -1.548985     -0.000000      0.416577
H        0.244467     -2.160003      2.912931
H        0.244427      2.159996      2.912963
H        0.126979     -0.000013      4.188986
H       -0.327651      2.155808      0.468953
H       -0.327604     -2.155786      0.468920
C       -0.210801      0.000018     -1.232118
C        0.234649     -0.000016     -4.010633
C        1.089357     -0.000006     -1.751102
C       -1.279901      0.000030     -2.130902
C       -1.063299      0.000015     -3.508393
C        1.311659     -0.000022     -3.125158
H        1.941741     -0.000027     -1.074500
H       -2.298330      0.000044     -1.745954
H       -1.911478      0.000011     -4.188742
H        2.329706     -0.000052     -3.507271
H        0.407819     -0.000044     -5.083677

28
ax-C wB97x-V/6-311+G*
C       -0.002639      0.637750     -1.033105
C       -0.074422      1.988254      1.158193
C       -2.062918      0.599821      0.472269
C       -1.602351      1.875528      1.184477
C       -1.544642      0.568786     -0.968738
C        0.471202      1.892537     -0.275238
H        0.344620      1.187591      1.780849
H       -1.687886     -0.280117      1.014910
H       -2.043457      2.748843      0.680475
H       -1.948507      1.435743     -1.511986
H        0.116100      2.767802     -0.837801
H        0.245575      2.936525      1.608033
H       -3.157779      0.533610      0.476607
H       -1.964572      1.890756      2.219675
H       -1.915312     -0.321564     -1.487614
H        1.566247      1.955307     -0.279585
H        0.275820      0.770433     -2.088854
C        0.654339     -0.671695     -0.589751
C        1.855054     -3.133386      0.105583
C        0.259767     -1.872937     -1.195842
C        1.679218     -0.735075      0.358307
C        2.271344     -1.950367      0.705324
C        0.846318     -3.087188     -0.855431
H       -0.514453     -1.860359     -1.959864
H        2.036917      0.170077      0.838985
H        3.064240     -1.966007      1.449363
H        0.517649     -4.000347     -1.345871
H        2.314528     -4.080319      0.376630

28
ax-H wB97x-V/6-311+G*
C       -0.354416      0.349752     -1.107458
C        0.238947      2.081276      0.670908
C       -1.962233      0.864915      0.836718
C       -1.227145      2.182648      1.103390
C       -1.816794      0.427535     -0.629279
C        0.340401      1.696748     -0.808291
H        0.751096      1.323707      1.281817
H       -1.554858      0.097061      1.506631
H       -1.713349      2.994339      0.541223
H       -2.328645      1.167123     -1.261485
H       -0.147555      2.474821     -1.413557
H        0.755598      3.033012      0.845299
H       -3.026552      0.965407      1.083877
H       -1.297832      2.446502      2.165679
H       -2.330971     -0.525501     -0.803683
H        1.388739      1.671290     -1.124017
H       -0.375166      0.227170     -2.200297
C        0.439100     -0.843142     -0.568775
C        1.973390     -3.045722      0.314244
C       -0.126611     -1.851060      0.216888
C        1.790420     -0.977878     -0.917768
C        2.550136     -2.059038     -0.483902
C        0.630348     -2.938083      0.656600
H       -1.175040     -1.805289      0.494378
H        2.258666     -0.228893     -1.552645
H        3.595447     -2.133792     -0.773989
H        0.161028     -3.703857      1.269676
H        2.563853     -3.891053      0.657817

28
eq MP2/6-311+G*
C        0.582900     -0.456000      0.000300
C        2.763500     -0.179500     -1.261500
C        2.763500     -0.177600      1.261800
C        3.427700      0.380600     -0.000300
C        1.258300      0.107100      1.261400
C        1.258300      0.105100     -1.261600
H        2.924200     -1.266200     -1.302800
H        2.924200     -1.264200      1.304700
H        3.332000      1.475700     -0.001100
H        1.094800      1.193500      1.300200
H        1.094700      1.191500     -1.302100
H        0.736400     -1.546900      0.001200
H        3.227200      0.246000     -2.159500
H        3.227200      0.249300      2.159100
H        4.500300      0.152900     -0.000100
H        0.780900     -0.319300      2.152500
H        0.780900     -0.322600     -2.152000
C       -0.905700     -0.205700      0.000200
C       -3.692900      0.257300     -0.000200
C       -1.418300      1.103800     -0.000800
C       -1.814400     -1.276100      0.000900
C       -3.196800     -1.051200      0.000800
C       -2.798300      1.335200     -0.001000
H       -0.736000      1.951200     -0.001400
H       -1.432200     -2.295600      0.001700
H       -3.882700     -1.894700      0.001400
H       -3.175000      2.355100     -0.001700
H       -4.764800      0.436500     -0.000300

28
ax-C MP2/6-311+G*
C       -0.708100      0.302500      1.100700
C       -2.069300     -1.336800     -0.322300
C       -1.872500      1.074400     -1.021500
C       -2.771800     -0.164800     -1.014100
C       -1.468300      1.450900      0.406000
C       -1.601500     -0.949800      1.087600
H       -1.213000     -1.641600     -0.935100
H       -0.970500      0.869300     -1.614000
H       -3.702300      0.070800     -0.477900
H       -2.376000      1.661700      0.989700
H       -2.487900     -0.727200      1.698100
H       -2.742500     -2.200700     -0.260500
H       -2.387800      1.916700     -1.498500
H       -3.051800     -0.443000     -2.036900
H       -0.875400      2.370800      0.408100
H       -1.096800     -1.790700      1.577200
H       -0.553200      0.590600      2.151200
C        0.678300      0.092700      0.498900
C        3.304000     -0.219500     -0.535700
C        1.530100      1.198900      0.316000
C        1.189200     -1.177200      0.178700
C        2.481600     -1.333200     -0.340400
C        2.822700      1.050900     -0.197800
H        1.185600      2.194000      0.585700
H        0.581400     -2.063600      0.328300
H        2.844200     -2.328700     -0.584800
H        3.454000      1.926600     -0.327000
H        4.305800     -0.339100     -0.939400

28
ax-H MP2/6-311+G*
C        0.606900     -1.081900      0.000200
C        2.163500      0.544600      1.265400
C        2.163200      0.544200     -1.265700
C        3.011100      0.708400     -0.000300
C        1.440500     -0.806700     -1.269900
C        1.440700     -0.806300      1.270300
H        1.440100      1.364400      1.339900
H        1.439700      1.363900     -1.340300
H        3.799900     -0.057900     -0.000300
H        2.202000     -1.597400     -1.343700
H        2.202000     -1.597000      1.344300
H        2.800600      0.615100      2.155500
H        2.800000      0.614600     -2.156000
H        3.513500      1.683100     -0.000500
H        0.797300     -0.898100     -2.153600
H        0.797500     -0.897100      2.154000
H        0.392700     -2.159300      0.000400
C       -0.753100     -0.410900      0.000200
C       -3.369400      0.694400     -0.000100
C       -0.955200      0.983400      0.000100
C       -1.898100     -1.230400      0.000100
C       -3.190200     -0.693100     -0.000000
C       -2.245800      1.528100     -0.000100
H       -0.110600      1.661600      0.000100
H       -1.770200     -2.311500      0.000100
H       -4.051500     -1.356400     -0.000100
H       -2.369600      2.608300     -0.000100
H       -4.369200      1.120300     -0.000200
