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

Ru-H + water

 0 1
29       1.654814978     -0.331459586     -0.519141361
7        0.586700978      1.251743414      1.699982639
6        0.723495978      1.060391414      0.409144639
1        0.594864978      2.021469414     -0.106370361
6        0.460370978      2.612457414      2.283489639
1       -0.256392022      3.166151414      1.674736639
1        0.043323978      2.518245414      3.288648639
6        1.793695978      3.356632414      2.309744639
1        2.195667978      3.452505414      1.297650639
1        2.537212978      2.839102414      2.920728639
1        1.643425978      4.360246414      2.721894639
6        0.661678978      0.127564414      2.652106639
1       -0.238447022      0.155397414      3.274137639
1        0.628833978     -0.778270586      2.049497639
6        1.913183978      0.153547414      3.524430639
1        1.909147978      1.000470414      4.217024639
1        2.809847978      0.204046414      2.903139639
1        1.955447978     -0.765647586      4.116617639
29      -2.655706022      0.772053414     -1.092442361
7       -2.882593022      1.440023414      0.811250639
7       -2.869259022      0.604332414      1.893457639
7       -4.519847022     -2.172855586      0.061913639
7       -4.452863022     -1.144965586      0.954676639
7       -1.974653022     -1.137724586     -0.521838361
7       -1.991594022     -1.517576586      0.790883639
6       -2.846700022      2.683903414      1.284716639
6       -2.805484022      2.686162414      2.689604639
6       -2.817556022      1.338982414      3.029310639
6       -5.758736022     -2.186323586     -0.400833361
6       -6.548220022     -1.178933586      0.186172639
6       -5.666681022     -0.540629586      1.051391639
6       -1.363312022     -2.095770586     -1.201978361
6       -0.930761022     -3.124788586     -0.340229361
6       -1.356299022     -2.709479586      0.914407639
5       -3.088285022     -0.915582586      1.703500639
1       -3.070918022     -1.447416586      2.767569639
35      -2.786469022      0.603689414      4.748051639
35      -2.694689022      4.159942414      3.836292639
35      -2.799300022      4.168467414      0.142266639
35      -6.064134022      0.900240414      2.187618639
35      -8.350547022     -0.769947586     -0.131861361
35      -6.268408022     -3.423140586     -1.728887361
35      -1.084316022     -3.561350586      2.560120639
35      -0.029455022     -4.709712586     -0.767343361
35      -1.243739022     -2.021402586     -3.071901361
1       -5.839295022      0.994366414     -2.125701361
1       -6.389351022      0.945938414     -3.816662361
6       -5.982742022      0.345880414     -2.995877361
1       -6.716349022     -0.421319586     -2.736336361
6       -4.660727022     -0.306807586     -3.386775361
1       -4.794088022     -0.997546586     -4.224044361
1       -4.240714022     -0.866429586     -2.548823361
7       -3.662383022      0.709710414     -3.788397361
6       -2.846172022      1.231850414     -2.914013361
1       -2.179049022      1.955716414     -3.395421361
1       -4.639610022      0.965566414     -5.626363361
6       -3.623533022      1.049146414     -5.231329361
1       -2.957248022     -0.918713586     -5.888748361
1       -2.660533022      0.387603414     -7.049012361
6       -2.663464022      0.131443414     -5.984838361
1       -1.645556022      0.245885414     -5.598517361
1       -3.312262022      2.091780414     -5.319865361
7        3.090752978     -1.376969586      0.744254639
7        4.407789978     -1.114671586      0.948447639
7        5.261062978     -1.974236586     -1.681877361
7        5.780531978     -0.822885586     -1.177851361
7        3.321699978      1.097106414     -1.184574361
7        4.385851978      1.132545414     -0.332234361
6        2.780349978     -2.426533586      1.508065639
6        3.901769978     -2.862704586      2.229836639
6        4.927874978     -2.003722586      1.847883639
6        5.977457978     -2.251297586     -2.776001361
6        6.967350978     -1.276419586     -3.001056361
6        6.813380978     -0.373322586     -1.954357361
6        3.013863978      2.381261414     -1.467846361
6        3.897989978      3.252133414     -0.786362361
6        4.747966978      2.415944414     -0.085536361
5        5.210178978     -0.112335586      0.085392639
1        6.127153978      0.303601414      0.737514639
6        2.258877179     -2.680490519     -2.392663336
7        1.816850179     -1.784994519     -1.808901336
6        2.799737179     -3.810527519     -3.124349336
1        3.357516179     -3.450689519     -3.993123336
1        1.987529179     -4.461708519     -3.460103336
1        3.475739179     -4.371571519     -2.473092336
35       5.698320460     -3.751633352     -3.873942541
35       8.218145523     -1.209718276     -4.403006411
35       7.835027251      1.177366772     -1.661097393
35       6.164884529      2.965246704      1.021266082
35       3.913245667      5.131664461     -0.825481472
35       1.617408671      2.931251615     -2.600022740
35       6.705522661     -2.056063679      2.457497554
35       3.997161624     -4.293323990      3.445825354
35       1.075168324     -3.212411494      1.603728802

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





