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

Ru-H + water

 0 1
29      -0.835012000     -0.454113000     -0.467067000
7        0.534557000     -1.247053000      1.162252000
7        1.523812000     -0.564749000      1.765583000
7        3.008184000     -1.118321000     -0.392138000
7        2.930531000      0.199045000     -0.148123000
7        0.389612000      1.455978000     -0.516229000
7        1.032220000      1.686501000      0.645480000
6        0.435139000     -2.416204000      1.794875000
6        1.369872000     -2.496116000      2.845346000
6        2.055848000     -1.292691000      2.787012000
6        3.728231000     -1.263278000     -1.500551000
6        4.144197000     -0.014608000     -1.995453000
6        3.621866000      0.904226000     -1.094105000
6       -0.192506000      2.601557000     -0.872552000
6        0.042650000      3.598499000      0.094782000
6        0.811960000      2.964050000      1.063498000
5        2.131658000      0.694256000      1.112640000
1        2.846758000      1.246780000      1.877634000
35       1.561079000     -3.906431000      4.074962000
35       5.167407000      0.292844000     -3.545788000
35      -0.476123000      5.403317000      0.040200000
6        0.426236000     -2.265534000     -2.768907000
7        0.112544000     -1.456827000     -2.001776000
6        0.786214000     -3.296774000     -3.727518000
1        1.290521000     -2.846934000     -4.586634000
1       -0.124011000     -3.803750000     -4.059718000
1        1.457710000     -4.017015000     -3.254636000
6        3.159353000     -0.750630000      3.644579000
9        4.279651000     -0.508871000      2.926561000
9        2.796934000      0.414303000      4.227230000
9        3.489219000     -1.607277000      4.625194000
6       -0.617654000     -3.404580000      1.412303000
9       -0.208695000     -4.672801000      1.607618000
9       -1.752755000     -3.236804000      2.140714000
9       -0.956476000     -3.286266000      0.112925000
6        3.699589000      2.396889000     -1.127030000
9        4.801206000      2.817210000     -1.774431000
9        2.633988000      2.949839000     -1.757630000
9        3.733589000      2.924138000      0.115538000
6        4.009215000     -2.622266000     -2.050000000
9        5.300043000     -2.986699000     -1.880250000
9        3.241010000     -3.563144000     -1.462334000
9        3.765247000     -2.675105000     -3.382689000
6        1.319141000      3.459583000      2.385925000
9        2.629736000      3.780200000      2.361432000
9        0.647914000      4.554384000      2.786899000
9        1.161295000      2.514311000      3.342497000
6       -0.922384000      2.646881000     -2.177592000
9       -0.343084000      1.830949000     -3.083811000
9       -2.213383000      2.243455000     -2.063675000
9       -0.944740000      3.889808000     -2.696095000
7       -3.685638000     -1.235527000     -0.897275000
7       -3.599946000      0.415949000      0.482889000
6       -2.792819000     -0.392136000     -0.280620000
6       -4.998175000     -0.953209000     -0.526325000
1       -5.835949000     -1.489080000     -0.937946000
6       -4.943023000      0.071471000      0.350662000
1       -5.720539000      0.578269000      0.894509000
6       -3.176263000      1.527273000      1.307304000
6       -2.451535000      1.259888000      2.491782000
6       -2.041759000      2.355190000      3.261522000
1       -1.457195000      2.193076000      4.158218000
6       -2.379405000      3.657984000      2.902381000
1       -2.042121000      4.491742000      3.510343000
6       -3.152397000      3.888869000      1.771524000
1       -3.431961000      4.904462000      1.516204000
6       -3.567237000      2.836673000      0.943140000
6       -2.193350000     -0.167101000      2.965666000
1       -1.875812000     -0.748381000      2.099558000
6       -4.478395000      3.154773000     -0.242292000
1       -4.467892000      2.301647000     -0.925398000
6       -5.926931000      3.377867000      0.244640000
1       -5.975969000      4.263969000      0.887656000
1       -6.317188000      2.535995000      0.821460000
1       -6.594558000      3.542869000     -0.608564000
6       -4.042884000      4.396772000     -1.042904000
1       -4.631975000      4.460156000     -1.964413000
1       -2.990198000      4.373218000     -1.316719000
1       -4.220392000      5.319930000     -0.481303000
6       -3.401318000     -2.275943000     -1.864462000
6       -3.606446000     -3.622346000     -1.492764000
6       -3.428991000     -4.602726000     -2.480590000
1       -3.582091000     -5.646344000     -2.227001000
6       -3.063891000     -4.261928000     -3.777998000
1       -2.936262000     -5.037385000     -4.528521000
6       -2.860753000     -2.925066000     -4.117531000
1       -2.573779000     -2.675363000     -5.132425000
6       -3.026497000     -1.902665000     -3.176105000
6       -4.031761000     -4.051106000     -0.089778000
1       -3.778694000     -3.242344000      0.601163000
6       -2.827598000     -0.442016000     -3.566279000
1       -2.308982000      0.036979000     -2.736550000
6       -1.950730000     -0.243325000     -4.809731000
1       -2.444465000     -0.594111000     -5.722879000
1       -0.991937000     -0.762394000     -4.716880000
1       -1.741015000      0.822164000     -4.937632000
6       -4.174737000      0.283633000     -3.755036000
1       -4.001762000      1.345802000     -3.958775000
1       -4.809990000      0.212943000     -2.868495000
1       -4.728118000     -0.141051000     -4.601050000
6       -1.090426000     -0.276928000      4.026100000
1       -1.403605000      0.158728000      4.981564000
1       -0.167569000      0.219631000      3.716845000
1       -0.867733000     -1.331509000      4.209745000
6       -3.488731000     -0.809388000      3.503782000
1       -3.293765000     -1.842733000      3.809832000
1       -4.283480000     -0.828317000      2.753733000
1       -3.858612000     -0.258847000      4.376666000
6       -3.306768000     -5.324916000      0.390369000
1       -3.448676000     -5.445562000      1.469015000
1       -2.236002000     -5.296018000      0.188699000
1       -3.713484000     -6.219732000     -0.092768000
6       -5.552318000     -4.302906000     -0.016664000
1       -5.837524000     -5.104589000     -0.707442000
1       -6.140783000     -3.419464000     -0.271205000
1       -5.834973000     -4.613797000      0.995458000

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

Cu 0
SDD









