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

Ru-H + water

 0 1
29       1.711080000      0.081706000     -0.115854000
7        2.892885000      1.601573000     -1.019372000
7        2.948727000      1.586302000     -2.381543000
7        5.377663000     -0.084065000     -1.975056000
7        4.731538000      0.011621000     -3.165053000
7        2.291519000     -1.322203000     -1.450246000
7        2.434055000     -0.939562000     -2.754318000
6        3.137176000      2.866762000     -0.630739000
6        3.351799000      3.681249000     -1.765198000
1        3.570225000      4.738419000     -1.776664000
6        3.227267000      2.830148000     -2.845941000
1        3.342051000      3.008082000     -3.905964000
6        3.258838000      3.282538000      0.786678000
6        4.219315000      2.678600000      1.633908000
6        4.406590000      3.196605000      2.922448000
1        5.154159000      2.734776000      3.564526000
6        3.664638000      4.275631000      3.409371000
6        2.710816000      4.848307000      2.562217000
1        2.112708000      5.683297000      2.921376000
6        2.498774000      4.377797000      1.262637000
6        5.045149000      1.480433000      1.227625000
1        4.599065000      0.563598000      1.632643000
1        5.109442000      1.337479000      0.150159000
6        3.853375000      4.775724000      4.820844000
1        3.596100000      5.835961000      4.909764000
1        4.886089000      4.642826000      5.159144000
1        3.209753000      4.224210000      5.518959000
6        1.452061000      5.053641000      0.408493000
1        1.891055000      5.830441000     -0.229814000
1        0.695943000      5.536479000      1.032798000
1        0.948703000      4.351109000     -0.257157000
6        6.653460000     -0.374076000     -2.262334000
6        6.839025000     -0.475278000     -3.662074000
1        7.754677000     -0.690162000     -4.194843000
6        5.584136000     -0.219133000     -4.195417000
1        5.240952000     -0.180890000     -5.220297000
6        7.639459000     -0.501964000     -1.157636000
6        7.973375000     -1.769714000     -0.643207000
6        8.859850000     -1.853879000      0.438964000
1        9.111924000     -2.833527000      0.839853000
6        9.421522000     -0.712645000      1.019955000
6        9.080364000      0.538138000      0.489076000
1        9.509443000      1.436788000      0.928262000
6        8.201128000      0.663184000     -0.591464000
6        7.385115000     -3.025562000     -1.244339000
1        7.654771000     -3.908377000     -0.657680000
1        7.742514000     -3.179874000     -2.269235000
1        6.293265000     -2.971129000     -1.298333000
6       10.389640000     -0.816800000      2.174623000
1       10.366961000     -1.811643000      2.630800000
1       10.163157000     -0.079164000      2.953081000
1       11.419663000     -0.627591000      1.844504000
6        7.867176000      2.027924000     -1.148591000
1        6.790518000      2.220420000     -1.125644000
1        8.176220000      2.110018000     -2.197403000
1        8.369321000      2.818643000     -0.583720000
6        2.145590000     -2.663422000     -1.440020000
6        2.183546000     -3.149374000     -2.765852000
1        2.112843000     -4.177204000     -3.086254000
6        2.369019000     -2.031754000     -3.554462000
1        2.505501000     -1.937417000     -4.622201000
6        2.099199000     -3.484421000     -0.209667000
6        1.160951000     -4.537947000     -0.101162000
6        1.246383000     -5.419390000      0.982099000
1        0.520185000     -6.225531000      1.059881000
6        2.207090000     -5.268970000      1.987634000
6        3.099022000     -4.196822000      1.884617000
1        3.852271000     -4.058459000      2.657442000
6        3.075014000     -3.308281000      0.803655000
6        0.014256000     -4.696254000     -1.075102000
1       -0.777823000     -5.305141000     -0.630759000
1        0.316726000     -5.182766000     -2.008981000
1       -0.417319000     -3.726774000     -1.337781000
6        2.244810000     -6.204064000      3.172020000
1        1.591534000     -5.844244000      3.977666000
1        3.254684000     -6.286491000      3.586062000
1        1.900865000     -7.207330000      2.901241000
6        4.092967000     -2.193764000      0.764868000
1        4.929225000     -2.404230000      1.438233000
1        3.642892000     -1.245153000      1.079020000
1        4.485403000     -2.011742000     -0.237332000
5        3.212539000      0.322405000     -3.219517000
1        2.917398000      0.539136000     -4.369569000
1        6.058583000      1.548236000      1.637487000
7        0.436568000      0.745587000      2.466242000
6        0.510556000      0.829111000      1.159918000
1       -0.155043000      1.627105000      0.816843000
6       -0.566785000      1.537413000      3.233450000
1       -1.550580000      1.273436000      2.832568000
1       -0.528932000      1.198331000      4.270302000
6       -0.338088000      3.042119000      3.152827000
1       -0.383120000      3.395932000      2.118706000
1        0.635317000      3.316742000      3.566277000
1       -1.122137000      3.557769000      3.716832000
6        1.265017000     -0.192574000      3.242843000
1        0.597819000     -0.790952000      3.869609000
1        1.747268000     -0.856204000      2.523086000
6        2.299251000      0.525768000      4.103344000
1        1.827909000      1.195560000      4.829991000
1        2.976909000      1.115119000      3.483546000
1        2.884034000     -0.215625000      4.657600000
29      -0.896983000     -0.711882000     -0.220701000
7       -2.035692000      1.342027000     -0.790404000
7       -3.037316000      1.562303000      0.108749000
7       -3.870668000     -1.848983000     -0.716374000
7       -4.173569000     -0.520632000     -0.732121000
7       -2.079403000     -1.095944000      1.401293000
7       -3.276594000     -0.463955000      1.621064000
6       -1.577891000      2.536536000     -1.144415000
6       -2.258115000      3.568496000     -0.465988000
6       -3.178596000      2.891457000      0.326979000
6       -4.070048000     -2.286875000     -1.949473000
6       -4.521456000     -1.261364000     -2.803664000
6       -4.577586000     -0.149689000     -1.972156000
6       -1.886616000     -1.914607000      2.434473000
6       -2.933676000     -1.809400000      3.366207000
6       -3.796411000     -0.881390000      2.801153000
5       -3.953690000      0.383318000      0.521496000
1       -4.982559000      0.819266000      0.931044000
35      -4.415647000      3.613219000      1.532706000
35      -2.029736000      5.421923000     -0.626879000
35      -0.179668000      2.688324000     -2.382009000
35      -5.128337000      1.591443000     -2.402409000
35      -4.936931000     -1.356115000     -4.631497000
35      -3.705865000     -4.079152000     -2.405059000
35      -5.408824000     -0.255565000      3.518025000
35      -3.115781000     -2.715142000      4.995328000
35      -0.453894000     -3.113660000      2.476422000
6       -0.846064000     -1.395399000     -3.243568000
7       -0.802835000     -1.222569000     -2.101224000
6       -0.914704000     -1.617299000     -4.676649000
1       -0.607461000     -2.642439000     -4.902139000
1       -0.247888000     -0.918342000     -5.189347000
1       -1.940610000     -1.462277000     -5.024279000

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

Cu 0
SDD





