%nprocshared=24
%mem=360GB
#p  B3LYP EmpiricalDispersion=GD3 integral=(grid=ultrafine) FREQ   SCRFDef=AsymmetricIEFPCM  SCRF=(SMD,SOLVENT=dichloromethane) GEN pseudo=read  scfcyc=100 scf=xqc

Ru-H + water

 0 1
29       2.178408000      0.653231000     -0.545460000
7        3.348009000      2.406432000     -0.861427000
7        3.662584000      2.644183000     -2.166377000
7        5.346315000     -0.491026000     -2.041265000
7        5.353927000      0.810443000     -2.415314000
7        2.278673000     -0.116481000     -2.462144000
7        3.047015000      0.503555000     -3.405085000
6        3.321539000      3.608515000     -0.248657000
6        3.600163000      4.629107000     -1.183114000
1        3.661929000      5.689221000     -0.988526000
6        3.816795000      3.970322000     -2.379096000
1        4.098683000      4.340228000     -3.354511000
6        3.182336000      3.796764000      1.211964000
6        4.096958000      3.166192000      2.089748000
6        4.045613000      3.476148000      3.451753000
1        4.748235000      2.992088000      4.126630000
6        3.131193000      4.401967000      3.970763000
6        2.237030000      5.009592000      3.086897000
1        1.502311000      5.713640000      3.471959000
6        2.238183000      4.714619000      1.717567000
6        5.137116000      2.194516000      1.582013000
1        5.799852000      1.878684000      2.392503000
1        4.679888000      1.305196000      1.141414000
6        3.086445000      4.690085000      5.451877000
1        2.553222000      5.621434000      5.665077000
1        4.093653000      4.767092000      5.875234000
1        2.572195000      3.884842000      5.992785000
6        1.201874000      5.354311000      0.822377000
1        1.580036000      6.262824000      0.338918000
1        0.314625000      5.637788000      1.395614000
1        0.889600000      4.680394000      0.021035000
6        6.528296000     -0.718091000     -1.444237000
6        7.313688000      0.463145000     -1.440134000
1        8.310507000      0.595216000     -1.045717000
6        6.524326000      1.408206000     -2.070363000
1        6.705330000      2.450579000     -2.294886000
6        6.873978000     -2.055310000     -0.904396000
6        6.759714000     -3.208988000     -1.717058000
6        7.104736000     -4.458037000     -1.185271000
1        7.019318000     -5.338794000     -1.818463000
6        7.573131000     -4.604729000      0.124835000
6        7.679147000     -3.455057000      0.912837000
1        8.027066000     -3.546594000      1.939983000
6        7.330371000     -2.188426000      0.429080000
6        6.297202000     -3.125749000     -3.154447000
1        6.441140000     -4.083378000     -3.663815000
1        6.849456000     -2.356188000     -3.704806000
1        5.241152000     -2.852168000     -3.221485000
6        7.906877000     -5.965760000      0.686941000
1        7.041628000     -6.400532000      1.204863000
1        8.723638000     -5.910599000      1.414088000
1        8.198033000     -6.666221000     -0.102190000
6        7.420384000     -1.001704000      1.363014000
1        6.546783000     -0.352316000      1.264646000
1        8.302658000     -0.384459000      1.160020000
1        7.487241000     -1.335646000      2.403085000
6        1.546984000     -1.039762000     -3.119329000
6        1.850103000     -1.010837000     -4.493093000
1        1.425821000     -1.636377000     -5.264111000
6        2.804429000     -0.019038000     -4.625523000
1        3.334603000      0.347547000     -5.492639000
6        0.623682000     -1.986735000     -2.456388000
6       -0.774997000     -1.847125000     -2.611980000
6       -1.615385000     -2.797808000     -2.025618000
1       -2.688579000     -2.681728000     -2.129976000
6       -1.107766000     -3.888502000     -1.310034000
6        0.279079000     -4.044367000     -1.235765000
1        0.688108000     -4.907308000     -0.716588000
6        1.158075000     -3.116299000     -1.801059000
6       -1.357635000     -0.726271000     -3.437835000
1       -2.439461000     -0.668335000     -3.309393000
1       -1.152298000     -0.879915000     -4.503690000
1       -0.930817000      0.240173000     -3.165869000
6       -2.039574000     -4.849279000     -0.616291000
1       -2.581577000     -4.341384000      0.189761000
1       -1.497180000     -5.694202000     -0.182164000
1       -2.796405000     -5.242147000     -1.302951000
6        2.646681000     -3.365264000     -1.784368000
1        2.903068000     -4.172900000     -1.094264000
1        3.212917000     -2.472922000     -1.512625000
1        2.990975000     -3.663072000     -2.782673000
5        4.152404000      1.515072000     -3.096309000
1        4.490145000      2.028847000     -4.135565000
1        5.751443000      2.642978000      0.793564000
7        1.006945000      1.165638000      2.233228000
6        1.014894000      1.299030000      0.917985000
1        0.637653000      2.295087000      0.660923000
6        0.404891000      2.187478000      3.117507000
1        1.080454000      2.354991000      3.958160000
1        0.353660000      3.114520000      2.550276000
6       -0.988253000      1.792832000      3.604233000
1       -0.980976000      0.862624000      4.178457000
1       -1.670667000      1.675398000      2.760972000
1       -1.377345000      2.584275000      4.252331000
6        1.479224000     -0.064703000      2.889019000
1        0.665933000     -0.451762000      3.509454000
1        1.669699000     -0.775352000      2.090495000
6        2.738780000      0.133183000      3.726912000
1        2.584368000      0.832675000      4.553006000
1        3.561929000      0.492871000      3.108647000
1        3.025404000     -0.832890000      4.155491000
29      -0.092406000     -0.156304000     -0.055854000
7       -1.514738000      1.334272000     -0.736638000
7       -2.530934000      1.519831000      0.167515000
7       -4.230022000     -1.849660000     -0.029680000
7       -3.924274000     -0.568050000     -0.387988000
7       -1.347920000     -1.217614000      1.250278000
7       -2.491868000     -0.582618000      1.671145000
6       -1.204536000      2.543664000     -1.206511000
6       -1.998789000      3.541749000     -0.613562000
6       -2.822520000      2.843461000      0.259210000
6       -5.004640000     -2.328860000     -0.990964000
6       -5.231740000     -1.377252000     -2.004422000
6       -4.532982000     -0.259165000     -1.563070000
6       -1.074557000     -2.146438000      2.170182000
6       -2.020029000     -2.127939000      3.209410000
6       -2.901828000     -1.120873000      2.844983000
5       -3.332219000      0.334470000      0.743557000
1       -4.217672000      0.789837000      1.391844000
35      -4.130348000      3.566266000      1.385258000
35      -1.986703000      5.383036000     -0.954922000
35       0.160007000      2.807266000     -2.465405000
35      -4.466410000      1.417833000     -2.405009000
35      -6.218726000     -1.567289000     -3.587685000
35      -5.672605000     -4.088926000     -0.912121000
35      -4.404869000     -0.555608000      3.805575000
35      -2.069775000     -3.200409000      4.743769000
35       0.386490000     -3.319643000      2.063908000
6        3.959979000     -2.208905000      1.070879000
7        3.698618000     -1.105242000      0.828125000
6        4.276067000     -3.600014000      1.355886000
1        4.817900000     -3.675241000      2.302007000
1        4.899428000     -4.002338000      0.553870000
1        3.354483000     -4.184510000      1.421473000

Cu 0
SDD
F 1 1.00
3.525 1.0
 ****
B C N H BR 0
6-31g(d,p)
 ****

Cu 0
SDD





