%nprocshared=32
%mem=96GB
#p  B3LYP EmpiricalDispersion=GD3 integral=(grid=ultrafine) opt=(modredundant,maxcyc=20)   SCRFDef=AsymmetricIEFPCM  SCRF=(SMD,,SOLVENT=dichloromethane) GEN  pseudo=read   scfcyc=100 scf=xqc

Ru-H + water

 0 1
29      -1.120333772      0.756172692      0.566196510
7       -0.144978228      3.127174308      1.840758490
6       -0.209738228      1.817341308      1.996139490
1       -0.479144228      1.597310308      3.032551490
6       -0.441637228      4.043406308      2.970049490
1        0.172309772      3.730131308      3.818838490
1       -0.123139228      5.047022308      2.680136490
6       -1.924614228      4.027435308      3.342085490
1       -2.239842228      3.025597308      3.649663490
1       -2.548839228      4.340421308      2.500457490
1       -2.102339228      4.711147308      4.178165490
6        0.118875772      3.745059308      0.531269490
1        0.912211772      4.487732308      0.658592490
1        0.494179772      2.951883308     -0.114716510
6       -1.127688228      4.394363308     -0.067831510
1       -1.463144228      5.248684308      0.526983490
1       -1.944851228      3.670038308     -0.131499510
1       -0.899954228      4.752733308     -1.076410510
29       1.291159772      0.389246308      1.549001490
7        2.941663772      1.477392308      0.569006490
7        3.121266772      1.279069308     -0.772155510
7        3.944314772     -2.307766692     -0.295928510
7        4.243169772     -1.010024692     -0.589697510
7        1.299274772     -1.107102692      0.071662490
7        1.831094772     -0.925089692     -1.178605510
6        3.224261772      2.753333308      0.806977490
6        3.565605772      3.430820308     -0.376768510
6        3.490040772      2.448064308     -1.356178510
6        5.047705772     -2.841294692      0.202874490
6        6.106343772     -1.914743692      0.238540490
6        5.540630772     -0.757025692     -0.284618510
6        0.519814772     -2.182728692      0.005038490
6        0.511178772     -2.726030692     -1.291305510
6        1.361645772     -1.895175692     -2.005611510
5        3.162743772     -0.155734692     -1.350250510
1        3.425855772     -0.077671692     -2.507957510
35       3.864811772      2.646613308     -3.180134510
35       4.007948772      5.238788308     -0.586267510
35       3.168367772      3.455739308      2.548693490
35       6.384502772      0.900150308     -0.530357510
35       7.851089772     -2.152511692      0.885862490
35       5.058530772     -4.631076692      0.794781490
35       1.815733772     -2.033407692     -3.815554510
35      -0.410460228     -4.239737692     -1.887716510
35      -0.391130228     -2.843118692      1.507565490
1        4.697158772      0.797996308      2.674746490
1        5.298901772      0.043410308      4.166404490
6        4.999043772     -0.147681692      3.130792490
1        5.869301772     -0.531061692      2.594570490
6        3.856441772     -1.158501692      3.058369490
1        4.178805772     -2.143808692      3.405288490
1        3.481126772     -1.259022692      2.040914490
7        2.722717772     -0.726181692      3.907236490
6        1.715393772     -0.064701692      3.415472490
1        1.020115772      0.193317308      4.224421490
1        3.865963772     -1.088835692      5.631437490
6        2.813848772     -1.120474692      5.336729490
1        2.750939772     -3.263342692      4.950354490
1        2.318311772     -2.796757692      6.605445490
6        2.227365772     -2.513822692      5.552102490
1        1.167655772     -2.530578692      5.277516490
1        2.274863772     -0.372692692      5.923189490
7       -2.028726772      1.186363692     -1.226345490
7       -3.381889772      1.417829692     -1.227850490
7       -3.650400772     -1.093782308     -2.182832490
7       -4.029769772     -0.956176308     -0.879194490
7       -2.909550772      0.144401692      1.672940510
7       -4.055217772      0.648316692      1.115770510
6       -1.539049772      1.799511692     -2.302832490
6       -2.551941772      2.459068692     -3.017930490
6       -3.706094772      2.179542692     -2.299261490
6       -3.689384772     -2.388977308     -2.448578490
6       -4.098822772     -3.139678308     -1.329284490
6       -4.318615772     -2.174129308     -0.352774490
6       -3.089472772      0.185712692      2.992749510
6       -4.332762772      0.751394692      3.324369510
6       -4.912583772      1.030356692      2.093221510
5       -4.317835772      0.503596692     -0.397682490
1       -5.447820772      0.805981692     -0.613621490
35      -3.270673772     -3.012640308     -4.176948490
35      -4.302606772     -4.997949308     -1.177248490
35      -4.963404772     -2.457073308      1.388348510
35      -6.588010772      1.802607692      1.779618510
35      -5.049470772      1.053930692      5.028406510
35      -1.841898772     -0.531879308      4.197989510
35      -5.446018772      2.748711692     -2.686069490
35      -2.378508772      3.494950692     -4.567661490
35       0.277397228      1.732588692     -2.742280490

B 1 3 S 10 0.15
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





