25
1-mono-edf2
O        2.695000000     -0.694000000     -0.678000000
W        1.268000000      0.091000000     -0.167000000
O        1.462000000      1.708000000     -0.671000000
Cl      -0.045000000     -0.971000000     -1.836000000
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O       -0.709000000      0.332000000      0.701000000
C       -1.924000000      0.120000000      0.402000000
N       -2.704000000      1.159000000      0.037000000
N       -2.452000000     -1.124000000      0.502000000
C       -4.134000000      1.209000000      0.287000000
H       -4.361000000      2.119000000      0.851000000
H       -4.446000000      0.355000000      0.885000000
H       -4.712000000      1.229000000     -0.642000000
C       -2.080000000      2.433000000     -0.291000000
H       -2.067000000      3.096000000      0.581000000
H       -2.655000000      2.910000000     -1.089000000
H       -1.057000000      2.283000000     -0.626000000
C       -3.434000000     -1.631000000     -0.445000000
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H       -3.705000000     -0.862000000     -1.164000000
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25
1-mono-wB97X
O        2.551544000     -0.144770000     -1.096808000
W        1.238463000      0.152491000     -0.077717000
O        1.650147000      1.559703000      0.730708000
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Cl       1.780180000     -1.506051000      1.502428000
O       -0.665866000     -0.195562000      0.726271000
C       -1.897638000     -0.214329000      0.361738000
N       -2.697634000      0.793105000      0.738317000
N       -2.359810000     -1.253521000     -0.350526000
C       -4.125910000      0.628051000      0.993036000
H       -4.342929000      1.034940000      1.984728000
H       -4.392881000     -0.428422000      0.994211000
H       -4.732794000      1.160986000      0.255150000
C       -2.103554000      2.019836000      1.260905000
H       -1.947373000      1.952086000      2.342750000
H       -2.786328000      2.845197000      1.048100000
H       -1.150532000      2.220220000      0.772560000
C       -3.451711000     -1.133217000     -1.312409000
H       -4.337841000     -1.688984000     -0.991645000
H       -3.108967000     -1.538788000     -2.268570000
H       -3.710396000     -0.085429000     -1.463963000
C       -1.526231000     -2.443205000     -0.481228000
H       -2.179016000     -3.302312000     -0.649774000
H       -0.955648000     -2.604434000      0.433441000
H       -0.833884000     -2.350234000     -1.327539000
75
1-edf2
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O       -1.370000000     -0.836000000      0.236000000
W       -1.783000000      1.357000000      0.209000000
O        1.402000000     -0.772000000      0.231000000
W        2.069000000      0.858000000      0.209000000
O       -0.036000000      1.582000000      0.235000000
O       -1.414000000     -3.511000000      0.143000000
O       -2.312000000      2.982000000      0.130000000
O        3.744000000      0.521000000      0.131000000
Cl       0.056000000     -2.253000000      2.547000000
Cl       0.164000000     -2.096000000     -2.117000000
Cl      -1.985000000      1.077000000      2.543000000
Cl      -1.912000000      0.888000000     -2.114000000
Cl       1.730000000      1.200000000     -2.118000000
Cl       1.930000000      1.171000000      2.545000000
O       -3.801000000      0.651000000      0.196000000
O        1.353000000     -3.598000000      0.195000000
O        2.440000000      2.963000000      0.206000000
C        2.537000000     -3.756000000     -0.243000000
N        3.579000000     -3.067000000      0.266000000
N        2.756000000     -4.683000000     -1.204000000
C        1.997000000      4.071000000     -0.236000000
N        2.710000000      4.725000000     -1.182000000
N        0.873000000      4.632000000      0.254000000
C       -4.533000000     -0.295000000     -0.240000000
N       -5.446000000     -0.023000000     -1.201000000
N       -4.462000000     -1.541000000      0.271000000
C        2.742000000      6.174000000     -1.279000000
H        3.785000000      6.503000000     -1.244000000
H        2.217000000      6.625000000     -0.440000000
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C        3.787000000      4.040000000     -1.881000000
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H        3.857000000      4.442000000     -2.894000000
H        3.579000000      2.977000000     -1.941000000
C       -0.043000000      5.416000000     -0.560000000
H       -0.109000000      6.456000000     -0.219000000
H       -1.033000000      4.958000000     -0.488000000
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C        0.411000000      4.317000000      1.599000000
H        0.400000000      5.236000000      2.197000000
H        1.072000000      3.589000000      2.060000000
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H       -6.843000000     -1.396000000     -0.451000000
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C       -4.661000000     -2.743000000     -0.524000000
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H       -3.754000000     -0.810000000      2.103000000
C        3.520000000     -2.532000000      1.619000000
H        4.337000000     -2.963000000      2.208000000
H        2.567000000     -2.782000000      2.077000000
H        3.629000000     -1.447000000      1.606000000
C        4.722000000     -2.643000000     -0.528000000
H        4.815000000     -1.557000000     -0.431000000
H        4.561000000     -2.878000000     -1.579000000
H        5.652000000     -3.111000000     -0.190000000
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H        4.538000000     -5.186000000     -2.242000000
H        3.783000000     -6.489000000     -1.306000000
C        1.633000000     -5.273000000     -1.918000000
H        1.317000000     -6.207000000     -1.440000000
H        1.944000000     -5.488000000     -2.943000000
H        0.800000000     -4.578000000     -1.945000000
75
1-wB97X
W        0.126298000     -2.249325000      0.229586000
O       -1.150270000     -1.079832000      0.254576000
W       -2.011084000      1.013702000      0.235506000
O        1.507365000     -0.457307000      0.256402000
W        1.883494000      1.232681000      0.231277000
O       -0.360021000      1.534084000      0.259109000
O       -0.739151000     -3.683633000      0.161403000
O       -2.820320000      2.480624000      0.171845000
O        3.558157000      1.198923000      0.161077000
Cl       0.467264000     -2.200311000      2.562003000
Cl       0.565839000     -2.045422000     -2.082642000
Cl      -2.136021000      0.686741000      2.567133000
Cl      -2.056459000      0.537465000     -2.077775000
Cl       1.483241000      1.511680000     -2.080127000
Cl       1.673244000      1.505015000      2.563659000
O       -3.809673000     -0.056227000      0.244017000
O        1.953192000     -3.270188000      0.239512000
O        1.856844000      3.324957000      0.240707000
C        3.133675000     -3.246209000     -0.269255000
N        4.043947000     -2.357115000      0.167195000
N        3.454868000     -4.154637000     -1.202725000
C        1.249358000      4.335698000     -0.271478000
N        1.880092000      5.065194000     -1.204038000
N        0.024224000      4.683753000      0.161529000
C       -4.380844000     -1.086429000     -0.271190000
N       -5.329439000     -0.902366000     -1.201953000
N       -4.067643000     -2.322274000      0.157945000
C        1.601038000      6.482016000     -1.422311000
H        2.556396000      7.012587000     -1.453468000
H        1.014168000      6.887450000     -0.599076000
H        1.076698000      6.652366000     -2.367202000
C        3.120624000      4.595025000     -1.812810000
H        3.979860000      5.071955000     -1.328870000
H        3.114024000      4.864606000     -2.872080000
H        3.206904000      3.516162000     -1.723490000
C       -0.987368000      5.303375000     -0.686201000
H       -1.178399000      6.344902000     -0.406380000
H       -1.911922000      4.729698000     -0.569543000
H       -0.685397000      5.256669000     -1.732515000
C       -0.397681000      4.376536000      1.523266000
H       -0.613432000      5.315336000      2.045412000
H        0.392095000      3.842731000      2.048820000
H       -1.300656000      3.762922000      1.509716000
C       -5.543664000      0.408705000     -1.806516000
H       -4.655149000      1.025511000     -1.709519000
H       -6.390807000      0.909480000     -1.325330000
H       -5.767438000      0.271925000     -2.867680000
C       -6.416456000     -1.852314000     -1.423206000
H       -7.353608000     -1.290229000     -1.453425000
H       -6.475100000     -2.565826000     -0.602232000
H       -6.301667000     -2.388712000     -2.369635000
C       -4.099469000     -3.506490000     -0.692091000
H       -4.215167000     -3.220012000     -1.737394000
H       -4.903727000     -4.194298000     -0.409905000
H       -3.139140000     -4.019014000     -0.579848000
C       -3.589885000     -2.537695000      1.518868000
H       -2.607834000     -3.014485000      1.503017000
H       -4.295570000     -3.194031000      2.040159000
H       -3.520417000     -1.588039000      2.046334000
C        3.984078000     -1.839137000      1.529018000
H        4.905032000     -2.118140000      2.052911000
H        3.127626000     -2.259683000      2.052851000
H        3.899857000     -0.750673000      1.515472000
C        5.088110000     -1.788225000     -0.676686000
H        5.053090000     -0.701218000     -0.555890000
H        4.898436000     -2.022387000     -1.724219000
H        6.085078000     -2.144457000     -0.396294000
C        4.823180000     -4.618373000     -1.417387000
H        5.463234000     -4.317924000     -0.588746000
H        5.237159000     -4.242745000     -2.357696000
H        4.806551000     -5.710746000     -1.456260000
C        2.431063000     -4.994677000     -1.816156000
H        2.418319000     -5.979793000     -1.337223000
H        2.668004000     -5.117781000     -2.876160000
H        1.451815000     -4.534185000     -1.724205000
45
2-edf2
W       -0.018000000     -1.139000000     -0.042000000
O       -1.448000000     -1.993000000     -0.450000000
O        1.152000000     -2.383000000      0.054000000
Cl       0.585000000     -0.457000000     -2.272000000
Cl      -0.497000000     -0.973000000      2.298000000
O        1.468000000      0.396000000      0.531000000
O       -1.216000000      0.828000000     -0.114000000
C        2.564000000      0.889000000      0.154000000
C       -2.456000000      1.015000000      0.011000000
N       -3.372000000      0.459000000     -0.830000000
N       -2.913000000      1.848000000      0.982000000
N        2.607000000      1.902000000     -0.749000000
N        3.728000000      0.437000000      0.689000000
C       -2.957000000      0.002000000     -2.146000000
H       -2.050000000      0.520000000     -2.450000000
H       -3.758000000      0.224000000     -2.858000000
H       -2.750000000     -1.071000000     -2.147000000
C       -4.599000000     -0.142000000     -0.335000000
H       -5.478000000      0.236000000     -0.870000000
H       -4.719000000      0.053000000      0.729000000
H       -4.544000000     -1.227000000     -0.473000000
C       -4.155000000      2.587000000      0.873000000
H       -3.952000000      3.652000000      1.034000000
H       -4.893000000      2.268000000      1.617000000
H       -4.578000000      2.464000000     -0.122000000
C       -2.022000000      2.269000000      2.048000000
H       -1.664000000      3.292000000      1.874000000
H       -1.175000000      1.591000000      2.104000000
H       -2.559000000      2.248000000      3.000000000
C        3.698000000      2.069000000     -1.692000000
H        3.292000000      2.022000000     -2.707000000
H        4.422000000      1.265000000     -1.583000000
H        4.206000000      3.032000000     -1.568000000
C        1.397000000      2.642000000     -1.059000000
H        1.055000000      2.409000000     -2.071000000
H        1.600000000      3.716000000     -0.986000000
H        0.605000000      2.359000000     -0.370000000
C        3.709000000     -0.804000000      1.453000000
H        4.697000000     -1.265000000      1.385000000
H        2.967000000     -1.487000000      1.046000000
H        3.477000000     -0.616000000      2.507000000
C        4.858000000      1.308000000      0.961000000
H        4.630000000      2.333000000      0.678000000
H        5.761000000      0.985000000      0.432000000
H        5.070000000      1.292000000      2.035000000
45
2-wB97X
W        0.010187000     -1.178211000      0.023252000
O        1.362746000     -2.080977000      0.468936000
O       -1.162944000     -2.374941000     -0.191999000
Cl      -0.667112000     -0.606619000      2.252654000
Cl       0.613584000     -1.015047000     -2.292215000
O       -1.418386000      0.373378000     -0.546663000
O        1.186952000      0.688716000      0.184044000
C       -2.494629000      0.915762000     -0.140152000
C        2.407035000      0.995922000      0.001091000
N        3.395546000      0.427750000      0.728885000
N        2.717633000      1.941490000     -0.911508000
N       -2.468769000      1.903684000      0.780013000
N       -3.677260000      0.528245000     -0.664678000
C        3.107420000     -0.177569000      2.021287000
H        2.120543000      0.133276000      2.363762000
H        3.862644000      0.158598000      2.739386000
H        3.126849000     -1.268939000      1.954475000
C        4.724746000      0.159098000      0.198723000
H        5.496618000      0.741564000      0.713672000
H        4.761549000      0.374676000     -0.869048000
H        4.941923000     -0.904975000      0.339121000
C        3.882647000      2.810071000     -0.793183000
H        3.549301000      3.847990000     -0.889460000
H        4.622098000      2.610060000     -1.575327000
H        4.349412000      2.692503000      0.184500000
C        1.700764000      2.403685000     -1.847097000
H        1.235511000      3.328378000     -1.483820000
H        0.937257000      1.639302000     -1.976495000
H        2.175609000      2.605576000     -2.811372000
C       -3.537459000      2.116941000      1.746476000
H       -3.101668000      2.083689000      2.750537000
H       -4.283348000      1.325729000      1.675146000
H       -4.023523000      3.088677000      1.608765000
C       -1.226309000      2.602800000      1.070392000
H       -0.813652000      2.269904000      2.028688000
H       -1.430022000      3.677456000      1.118656000
H       -0.493495000      2.393528000      0.293441000
C       -3.734674000     -0.687394000     -1.467438000
H       -4.737470000     -1.112566000     -1.374893000
H       -3.006126000     -1.412885000     -1.108125000
H       -3.539657000     -0.469768000     -2.524539000
C       -4.802106000      1.439424000     -0.843774000
H       -4.510107000      2.462392000     -0.607132000
H       -5.658846000      1.153887000     -0.224918000
H       -5.106854000      1.407872000     -1.894593000
