%nprocshared=24
%mem=360GB
#p  B3LYP EmpiricalDispersion=GD3 integral=(grid=ultrafine) opt=(TS,calcfc,noeigentest,modredundant,maxstep=5) FREQ  SCRFDef=AsymmetricIEFPCM  SCRF=(SMD,,SOLVENT=dichloromethane) GEN  pseudo=read   scfcyc=100 scf=xqc

Ru-H + water

 0 1
29      -1.078140000      0.867193000      0.456213000
7       -0.096440000      3.306116000      1.569536000
6       -0.261443000      2.020227000      1.785042000
1       -0.507809000      1.863576000      2.838097000
6       -0.298945000      4.295873000      2.659997000
1        0.322487000      3.986652000      3.504484000
1        0.070281000      5.261355000      2.308742000
6       -1.767110000      4.388278000      3.075664000
1       -2.130329000      3.423141000      3.443776000
1       -2.398288000      4.696601000      2.237472000
1       -1.876640000      5.122019000      3.880419000
6        0.170688000      3.836607000      0.220407000
1        0.969067000      4.579919000      0.299794000
1        0.537378000      3.000312000     -0.373866000
6       -1.074833000      4.448575000     -0.417601000
1       -1.414992000      5.333592000      0.127780000
1       -1.888826000      3.718076000     -0.442448000
1       -0.845647000      4.748722000     -1.444745000
29       1.372441000      0.401259000      1.551794000
7        2.939787000      1.461359000      0.471868000
7        3.085582000      1.200879000     -0.862229000
7        3.878509000     -2.265315000      0.003808000
7        4.208066000     -1.067102000     -0.555554000
7        1.239080000     -1.107893000      0.112334000
7        1.790566000     -1.021167000     -1.140978000
6        3.238808000      2.744283000      0.646376000
6        3.557687000      3.363635000     -0.574482000
6        3.450233000      2.338403000     -1.506892000
6        4.999932000     -2.767044000      0.495933000
6        6.099952000     -1.919874000      0.262571000
6        5.538933000     -0.844585000     -0.415744000
6        0.470239000     -2.194183000      0.119393000
6        0.490338000     -2.840098000     -1.128801000
6        1.344637000     -2.060837000     -1.893807000
5        3.121997000     -0.265631000     -1.360832000
1        3.385139000     -0.250475000     -2.520911000
35       3.768789000      2.454207000     -3.348682000
35       4.001596000      5.157818000     -0.877113000
35       3.233205000      3.524035000      2.354872000
35       6.414999000      0.691000000     -1.041209000
35       7.885455000     -2.145464000      0.790611000
35       4.983199000     -4.410776000      1.418411000
35       1.829817000     -2.340595000     -3.679513000
35      -0.403699000     -4.408868000     -1.614296000
35      -0.449464000     -2.761623000      1.652614000
1        4.621831000      0.533685000      2.445740000
1        5.235374000      0.159301000      4.072662000
6        4.856475000     -0.275909000      3.142058000
1        5.648584000     -0.889298000      2.707661000
6        3.615900000     -1.130576000      3.393094000
1        3.857987000     -2.008970000      3.996519000
1        3.179125000     -1.468390000      2.452648000
7        2.583814000     -0.348343000      4.112251000
6        1.667660000      0.317076000      3.467396000
1        1.045759000      0.870618000      4.182430000
1        3.744064000     -0.358490000      5.859663000
6        2.683723000     -0.367725000      5.592569000
1        2.417517000     -2.522252000      5.796065000
1        2.085245000     -1.591223000      7.267169000
6        1.984127000     -1.592591000      6.177385000
1        0.917810000     -1.582279000      5.928857000
1        2.231234000      0.553637000      5.966176000
7       -2.046064000      1.110620000     -1.317675000
7       -3.404210000      1.305896000     -1.327878000
7       -3.648500000     -1.275033000     -2.067268000
7       -4.031196000     -1.035188000     -0.779734000
7       -2.868571000      0.225229000      1.660590000
7       -4.010342000      0.716262000      1.085212000
6       -1.577111000      1.644633000     -2.445039000
6       -2.611141000      2.210725000     -3.207413000
6       -3.753893000      1.962051000     -2.459213000
6       -3.693437000     -2.586978000     -2.231260000
6       -4.109125000     -3.246263000     -1.057814000
6       -4.328859000     -2.206129000     -0.161053000
6       -3.008679000      0.405348000      2.972440000
6       -4.220328000      1.050367000      3.278262000
6       -4.824942000      1.228240000      2.040255000
5       -4.313113000      0.455142000     -0.404362000
1       -5.450018000      0.737726000     -0.612722000
35      -3.280015000     -3.344711000     -3.906834000
35      -4.318384000     -5.086394000     -0.761686000
35      -4.986872000     -2.341020000      1.592844000
35      -6.475601000      2.038997000      1.690007000
35      -4.875633000      1.549213000      4.961342000
35      -1.741951000     -0.228731000      4.206364000
35      -5.510921000      2.441832000     -2.886932000
35      -2.474094000      3.110204000     -4.843546000
35       0.242060000      1.603058000     -2.880283000

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





