%nprocshared=32
%mem=96GB
#p  B3LYP EmpiricalDispersion=GD3 integral=(grid=ultrafine)   SCRFDef=AsymmetricIEFPCM  SCRF=(SMD,SOLVENT=dichloromethane) GEN   scfcyc=100 scf=xqc

Ru-H + water

 0 1
29       1.283319000      0.124501000     -0.537433000
7        0.509746000      0.971638000      2.162420000
6        0.600317000      1.231337000      0.878721000
1        0.691045000      2.313625000      0.729047000
6        0.598373000      2.039239000      3.191799000
1       -0.026896000      2.871801000      2.863402000
1        0.169585000      1.648003000      4.117145000
6        2.031881000      2.519601000      3.405849000
1        2.439721000      2.927482000      2.477279000
1        2.684410000      1.707457000      3.736266000
1        2.044183000      3.307124000      4.166805000
6        0.343726000     -0.405094000      2.663944000
1       -0.569365000     -0.431768000      3.266773000
1        0.192627000     -1.030928000      1.787223000
6        1.539422000     -0.887510000      3.478881000
1        1.647123000     -0.329592000      4.413883000
1        2.458933000     -0.790762000      2.899633000
1        1.398935000     -1.942724000      3.730149000
29      -1.375728000      0.800205000     -0.675045000
7       -2.420372000      1.224665000      1.063243000
7       -2.863371000      0.308010000      1.976660000
7       -4.804307000     -2.432641000      0.229096000
7       -4.575688000     -1.214296000      0.799809000
7       -2.202613000     -1.330734000     -0.689961000
7       -2.161033000     -1.752715000      0.613167000
6       -2.428979000      2.407443000      1.673546000
6       -2.852695000      2.287426000      3.008026000
6       -3.119615000      0.932654000      3.153913000
6       -5.884617000     -2.299102000     -0.520879000
6       -6.404898000     -0.993435000     -0.458347000
6       -5.533856000     -0.335775000      0.405162000
6       -1.670734000     -2.298490000     -1.422158000
6       -1.231041000     -3.368172000     -0.617735000
6       -1.575249000     -2.975182000      0.671216000
5       -3.211774000     -1.143779000      1.581602000
1       -3.264995000     -1.809837000      2.566277000
35      -3.761301000      0.062442000      4.680423000
35      -3.002052000      3.638492000      4.294869000
35      -1.895194000      3.969596000      0.782616000
35      -5.718192000      1.435243000      1.002532000
35      -7.911728000     -0.291461000     -1.330390000
35      -6.545782000     -3.756831000     -1.518414000
35      -1.260684000     -3.891312000      2.273767000
35      -0.373569000     -4.944836000     -1.156853000
35      -1.688517000     -2.193933000     -3.297828000
1       -4.284158000      2.465093000     -1.685608000
1       -4.760580000      2.759160000     -3.374354000
6       -4.636393000      1.989394000     -2.605232000
1       -5.614527000      1.541097000     -2.407301000
6       -3.653774000      0.907894000     -3.044609000
1       -4.009062000      0.392443000     -3.941847000
1       -3.518223000      0.168364000     -2.255646000
7       -2.324564000      1.483233000     -3.348584000
6       -1.373488000      1.517952000     -2.455830000
1       -0.485745000      2.001521000     -2.875732000
1       -3.114461000      2.294966000     -5.117110000
6       -2.137589000      1.994218000     -4.730195000
1       -2.118956000      0.036786000     -5.681513000
1       -1.363149000      1.327342000     -6.634809000
6       -1.495571000      0.934593000     -5.621592000
1       -0.514526000      0.650380000     -5.227304000
1       -1.508879000      2.885070000     -4.671618000
7        2.596962000     -1.397451000      0.297659000
7        3.917965000     -1.340307000      0.612622000
7        4.776730000     -1.415112000     -2.130325000
7        5.411408000     -0.559979000     -1.284205000
7        3.137826000      1.473260000     -0.817897000
7        4.136932000      1.172583000      0.063273000
6        2.160558000     -2.601131000      0.673431000
6        3.198729000     -3.349620000      1.244948000
6        4.311951000     -2.516560000      1.188092000
6        5.491302000     -1.409922000     -3.260193000
6        6.594827000     -0.541587000     -3.164277000
6        6.513496000     -0.010851000     -1.880744000
6        2.967328000      2.810632000     -0.758797000
6        3.862615000      3.374960000      0.179828000
6        4.587122000      2.299955000      0.665634000
5        4.845182000     -0.205510000      0.120671000
1        5.756720000     -0.085667000      0.891558000
6        1.667402000     -1.590861000     -3.067157000
7        1.279806000     -0.852769000     -2.264511000
6        2.150064000     -2.533059000     -4.057795000
1        2.615403000     -1.992416000     -4.886603000
1        1.316304000     -3.132725000     -4.434195000
1        2.891926000     -3.186523000     -3.590503000
1        3.983426000      4.419645000      0.426081000
1        5.411252000      2.259516000      1.362732000
1        7.352919000     -0.327477000     -3.904584000
1        5.190233000     -2.035445000     -4.091800000
1        3.158765000     -4.348784000      1.653586000
1        1.122955000     -2.858144000      0.531932000
6        7.398670000      0.980908000     -1.216942000
6        7.250811000      2.354309000     -1.505811000
6        8.396657000      0.554827000     -0.316857000
6        8.084692000      3.279529000     -0.869348000
6        9.211857000      1.511521000      0.299784000
6        9.067147000      2.878955000      0.043582000
1        7.961960000      4.338053000     -1.089510000
1        9.979287000      1.178312000      0.995438000
6        5.692127000     -2.804985000      1.647998000
6        6.495109000     -3.704623000      0.915490000
6        6.177369000     -2.231718000      2.843490000
6        7.775083000     -4.012318000      1.391963000
6        7.466371000     -2.557583000      3.277266000
6        8.281163000     -3.446175000      2.566182000
1        8.395725000     -4.702075000      0.824061000
1        7.841130000     -2.112601000      4.196631000
6        1.982209000      3.538528000     -1.583553000
6        1.271522000      4.592448000     -0.982491000
6        1.772733000      3.273225000     -2.955467000
6        0.354310000      5.383338000     -1.677288000
6        0.859427000      4.081543000     -3.646142000
6        0.138163000      5.117786000     -3.044852000
1        1.437721000      4.789927000      0.073320000
1        0.704608000      3.890848000     -4.706006000
6        8.574257000     -0.908140000     -0.001996000
1        8.586725000     -1.516983000     -0.911828000
1        9.504129000     -1.085823000      0.545411000
1        7.747801000     -1.276094000      0.610946000
6        9.928530000      3.898746000      0.749637000
1       10.144652000      4.757185000      0.105056000
1        9.424691000      4.285974000      1.644917000
1       10.880198000      3.465857000      1.073731000
6        6.203338000      2.823861000     -2.485084000
1        5.232084000      2.382914000     -2.253010000
1        6.099201000      3.912228000     -2.464873000
1        6.453277000      2.524724000     -3.509703000
6        5.317369000     -1.295044000      3.657396000
1        5.831800000     -0.980886000      4.569956000
1        5.055396000     -0.397074000      3.088357000
1        4.375716000     -1.775590000      3.944112000
6        9.684404000     -3.749683000      3.033006000
1       10.019368000     -4.733118000      2.688434000
1       10.394389000     -3.008628000      2.643056000
1        9.758880000     -3.724753000      4.125091000
6        5.998316000     -4.321435000     -0.371000000
1        5.588879000     -3.559770000     -1.042485000
1        6.807258000     -4.843614000     -0.890420000
1        5.196210000     -5.044841000     -0.184754000
6       -0.855141000      5.924577000     -3.843151000
1       -1.871208000      5.809653000     -3.444385000
1       -0.625582000      6.996640000     -3.810549000
1       -0.869015000      5.614882000     -4.891991000
6        2.476824000      2.163270000     -3.696413000
1        2.300344000      2.246310000     -4.773354000
1        3.555711000      2.175098000     -3.522315000
1        2.124883000      1.184182000     -3.364362000
6       -0.384404000      6.499798000     -0.980512000
1       -0.135370000      6.541586000      0.083792000
1       -0.138473000      7.475833000     -1.417348000
1       -1.471954000      6.388345000     -1.074731000

Cu 0
DEF2QZVP
 ****
B C N H BR 0
DEF2TZVP
 ****






