%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       1.760075000      0.390969000     -0.095822000
7        2.814856000      2.099997000     -0.592005000
7        2.964683000      2.375180000     -1.918032000
7        5.432363000      0.612212000     -1.869687000
7        4.825753000      1.069948000     -2.994597000
7        2.503048000     -0.690991000     -1.630461000
7        2.587512000     -0.045866000     -2.831667000
6        2.915431000      3.266448000      0.070992000
6        3.134215000      4.315780000     -0.844228000
1        3.256362000      5.364905000     -0.619463000
6        3.160271000      3.705215000     -2.086481000
1        3.324208000      4.115137000     -3.073137000
6        2.862276000      3.323201000      1.551896000
6        3.888775000      2.715467000      2.309682000
6        3.841019000      2.803980000      3.705678000
1        4.629799000      2.333207000      4.288173000
6        2.811438000      3.478677000      4.370613000
6        1.812972000      4.083490000      3.599802000
1        1.002101000      4.611246000      4.097172000
6        1.821135000      4.018584000      2.201939000
6        5.048771000      2.014898000      1.640729000
1        5.727634000      1.581561000      2.380372000
1        4.721403000      1.222874000      0.964630000
6        2.748687000      3.507258000      5.878314000
1        2.276412000      4.424533000      6.244187000
1        3.745400000      3.431557000      6.324033000
1        2.157085000      2.663995000      6.259232000
6        0.723005000      4.689247000      1.414481000
1        1.070690000      5.619398000      0.950475000
1       -0.127420000      4.938926000      2.053472000
1        0.369606000      4.053249000      0.601375000
6        6.700985000      0.347510000     -2.207949000
6        6.924323000      0.639852000     -3.574651000
1        7.844207000      0.534901000     -4.132387000
6        5.697169000      1.095145000     -4.034751000
1        5.383666000      1.429254000     -5.014350000
6        7.627498000     -0.194662000     -1.179953000
6        7.742691000     -1.589266000     -1.007416000
6        8.561797000     -2.082418000      0.015505000
1        8.642697000     -3.158649000      0.154686000
6        9.270931000     -1.227720000      0.867165000
6        9.146577000      0.153125000      0.674252000
1        9.687660000      0.832634000      1.329816000
6        8.337383000      0.684226000     -0.336762000
6        6.999359000     -2.544784000     -1.912529000
1        7.068559000     -3.572353000     -1.543943000
1        7.409870000     -2.523201000     -2.929385000
1        5.941122000     -2.282013000     -1.997886000
6       10.169986000     -1.780270000      1.947767000
1        9.827749000     -2.761435000      2.292233000
1       10.215801000     -1.110685000      2.812861000
1       11.196947000     -1.904920000      1.580107000
6        8.235232000      2.179741000     -0.527317000
1        7.193146000      2.502313000     -0.604718000
1        8.730536000      2.491781000     -1.455181000
1        8.704900000      2.718238000      0.300918000
6        2.500995000     -2.015802000     -1.874072000
6        2.568620000     -2.228098000     -3.272251000
1        2.599629000     -3.173041000     -3.791413000
6        2.622534000     -0.965488000     -3.829160000
1        2.733687000     -0.654701000     -4.858300000
6        2.535031000     -3.034729000     -0.798941000
6        1.769466000     -4.220364000     -0.913509000
6        1.898839000     -5.220184000      0.059490000
1        1.302439000     -6.124510000     -0.039109000
6        2.743721000     -5.078864000      1.163034000
6        3.485716000     -3.898732000      1.266385000
1        4.161898000     -3.771646000      2.109211000
6        3.411766000     -2.880600000      0.310179000
6        0.771202000     -4.447597000     -2.026447000
1        0.013745000     -5.171779000     -1.713508000
1        1.247288000     -4.845010000     -2.930388000
1        0.258040000     -3.525003000     -2.301218000
6        2.825303000     -6.142445000      2.230050000
1        2.197753000     -5.879636000      3.091537000
1        3.848797000     -6.258500000      2.601802000
1        2.481822000     -7.112607000      1.858623000
6        4.289246000     -1.667543000      0.510195000
1        5.133217000     -1.907002000      1.163231000
1        3.730656000     -0.854250000      0.986482000
1        4.670480000     -1.254313000     -0.422578000
5        3.298955000      1.331394000     -3.007183000
1        3.001865000      1.780504000     -4.086312000
1        5.622359000      2.720266000      1.029135000
7        0.635648000      0.336619000      2.576694000
6        0.480888000      0.750738000      1.330545000
1       -0.050610000      1.704343000      1.314712000
6        0.061653000      1.017794000      3.764406000
1       -0.227261000      0.220113000      4.456390000
1        0.857767000      1.594750000      4.242726000
6       -1.141560000      1.902232000      3.472590000
1       -1.924905000      1.343130000      2.953842000
1       -0.881862000      2.780504000      2.877823000
1       -1.546333000      2.258829000      4.424573000
6        1.398561000     -0.884165000      2.885907000
1        0.753923000     -1.541057000      3.478467000
1        1.603662000     -1.376498000      1.935382000
6        2.697187000     -0.603493000      3.637816000
1        2.512699000     -0.161981000      4.621346000
1        3.337658000      0.075119000      3.071200000
1        3.232324000     -1.546905000      3.784428000
29      -0.584074000     -0.378176000     -0.084167000
7       -1.981360000      1.405074000     -0.502993000
7       -3.009921000      1.495627000      0.391861000
7       -3.798130000     -1.812280000     -0.847340000
7       -4.104124000     -0.493473000     -0.704835000
7       -1.959321000     -1.314171000      1.220060000
7       -3.152739000     -0.757039000      1.597783000
6       -1.638456000      2.649088000     -0.813242000
6       -2.418836000      3.586596000     -0.107402000
6       -3.276054000      2.798961000      0.651870000
6       -4.024693000     -2.110377000     -2.116022000
6       -4.498094000     -0.998039000     -2.839363000
6       -4.537752000      0.012430000     -1.886236000
6       -1.802651000     -2.414728000      1.946592000
6       -2.873249000     -2.586924000      2.844527000
6       -3.710372000     -1.514954000      2.576858000
5       -3.873742000      0.239415000      0.662528000
1       -4.903035000      0.580132000      1.153373000
35      -4.588066000      3.365298000      1.859357000
35      -2.364139000      5.456410000     -0.209360000
35      -0.279306000      2.980042000     -2.059135000
35      -5.108851000      1.784613000     -2.115747000
35      -4.954156000     -0.887686000     -4.657215000
35      -3.662813000     -3.838239000     -2.779083000
35      -5.337747000     -1.108200000      3.410438000
35      -3.107187000     -3.952186000      4.106065000
35      -0.378281000     -3.590708000      1.628345000
6       -0.835022000     -1.197003000     -3.105962000
7       -0.729291000     -1.021625000     -1.967909000
6       -0.966964000     -1.433958000     -4.532450000
1       -0.478932000     -2.377389000     -4.792117000
1       -0.491408000     -0.618819000     -5.084924000
1       -2.025006000     -1.484903000     -4.804106000

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

Cu 0
SDD





