%nprocshared=24
%mem=360GB
#p  B3LYP EmpiricalDispersion=GD3 integral=(grid=ultrafine) opt=(TS,calcfc,noeigentest,modredundant,maxstep=1) FREQ  SCRFDef=AsymmetricIEFPCM  SCRF=(SMD,,SOLVENT=dichloromethane) GEN  pseudo=read   scfcyc=100 scf=xqc

Ru-H + water

 0 1
29       1.050208000      0.003224000     -0.436731000
7        0.362554000      2.350647000     -2.083775000
6        0.424734000      1.035784000     -1.970055000
1        0.700106000      0.613920000     -2.942474000
6        0.580653000      3.026756000     -3.387178000
1       -0.012660000      2.498461000     -4.137586000
1        0.177285000      4.038506000     -3.304704000
6        2.052634000      3.055107000     -3.788222000
1        2.435054000      2.039748000     -3.906759000
1        2.662641000      3.568454000     -3.041067000
1        2.164745000      3.574970000     -4.744923000
6        0.103369000      3.229056000     -0.933058000
1       -0.766551000      3.845422000     -1.168163000
1       -0.157146000      2.579618000     -0.098402000
6        1.286085000      4.134176000     -0.594590000
1        1.454451000      4.884739000     -1.372551000
1        2.201948000      3.554952000     -0.469181000
1        1.074190000      4.664186000      0.338899000
29      -1.371238000     -0.143193000     -1.461179000
7       -2.935406000      1.293169000     -0.769823000
7       -3.063747000      1.406350000      0.588705000
7       -4.680179000     -1.826034000      0.433734000
7       -4.715019000     -0.517719000      0.810491000
7       -1.859399000     -1.395665000      0.163414000
7       -2.327200000     -0.944493000      1.372720000
6       -3.049427000      2.520589000     -1.263401000
6       -3.220315000      3.471700000     -0.241638000
6       -3.216636000      2.714306000      0.922853000
6       -5.898588000     -2.127031000      0.015492000
6       -6.772410000     -1.027577000      0.111739000
6       -5.965190000     -0.021818000      0.630288000
6       -1.485984000     -2.654206000      0.338652000
6       -1.671506000     -3.060573000      1.672694000
6       -2.210066000     -1.942707000      2.288869000
5       -3.421529000      0.150167000      1.417076000
1       -3.610897000      0.488529000      2.541511000
35      -3.390250000      3.347187000      2.674932000
35      -3.364740000      5.331113000     -0.408273000
35      -2.975671000      2.832758000     -3.114116000
35      -6.467763000      1.736070000      1.045075000
35      -8.579167000     -0.919619000     -0.379479000
35      -6.279207000     -3.846900000     -0.656345000
35      -2.699516000     -1.763534000      4.087232000
35      -1.287814000     -4.726105000      2.441902000
35      -0.809203000     -3.685963000     -1.073396000
1       -4.568147000      0.224603000     -2.709598000
1       -5.191416000     -0.624314000     -4.143246000
6       -4.912867000     -0.739596000     -3.090499000
1       -5.806482000     -1.031354000     -2.533704000
6       -3.825080000     -1.795273000     -2.909932000
1       -4.189642000     -2.785310000     -3.195933000
1       -3.497631000     -1.836487000     -1.871666000
7       -2.643715000     -1.485962000     -3.749340000
6       -1.644109000     -0.790667000     -3.286436000
1       -0.893590000     -0.651492000     -4.076297000
1       -3.716937000     -2.000795000     -5.476134000
6       -2.681744000     -2.039022000     -5.126428000
1       -2.707625000     -4.123403000     -4.488523000
1       -2.223907000     -3.869933000     -6.175508000
6       -2.145198000     -3.468006000     -5.160614000
1       -1.092482000     -3.491026000     -4.861905000
1       -2.083502000     -1.385144000     -5.764900000
7        2.212548000      1.280372000      0.966174000
7        3.477253000      1.772130000      0.811321000
7        4.369590000     -0.372486000      2.186059000
7        4.778587000     -0.350518000      0.887985000
7        3.111773000     -0.417320000     -1.541994000
7        4.058512000      0.555654000     -1.376779000
6        1.674025000      1.920964000      1.991434000
6        2.566392000      2.865136000      2.533443000
6        3.706505000      2.723346000      1.755681000
6        4.815257000     -1.508586000      2.698300000
6        5.531396000     -2.263800000      1.748856000
6        5.486349000     -1.472135000      0.605981000
6        3.113940000     -0.727811000     -2.832097000
6        4.050413000      0.040399000     -3.548023000
6        4.626913000      0.847938000     -2.574331000
5        4.533527000      0.948383000      0.041847000
1        5.536853000      1.582066000     -0.056212000
6        1.768241000     -2.521723000      1.247278000
7        1.333447000     -1.587034000      0.723461000
6        2.308590000     -3.718497000      1.869507000
1        1.637070000     -4.561609000      1.689814000
1        2.415252000     -3.566114000      2.946650000
1        3.289117000     -3.940119000      1.440558000
35       4.452849000     -1.954378000      4.496366000
35       6.332134000     -3.948647000      1.951411000
35       6.270916000     -1.828238000     -1.061231000
35       5.951633000      2.147470000     -2.818826000
35       4.404233000      0.016658000     -5.387198000
35       1.949695000     -2.042648000     -3.503409000
35       5.315702000      3.669386000      1.913023000
35       2.265766000      4.056146000      3.947867000
35      -0.067185000      1.513823000      2.559405000

B 3 19 B
B 1 3 B
B 19 20 B
B 1 19 B
B 1 81 B 

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

Cu 0
SDD





