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

Ru-H + water

 0 1
29      -1.070721883      0.013467442      0.431043233
7       -0.350197141      2.347016233      2.072123233
6       -0.355111841      1.027664350      1.956415675
1       -0.629403908      0.603705675      2.935546233
6       -0.544259558      3.012334791      3.386787791
1        0.085176000      2.485817675      4.111514117
1       -0.156812442      4.029267233      3.296615675
6       -1.999121442      3.016662025      3.845829141
1       -2.353888117      1.995978583      3.990494700
1       -2.647808558      3.513037141      3.126058258
1       -2.077714650      3.543063025      4.804145141
6       -0.170099141      3.238723675      0.915601675
1        0.677377975      3.895344558      1.120309117
1        0.084062742      2.596968675      0.070700675
6       -1.406397583      4.085574791      0.630049675
1       -1.578475025      4.829682233      1.413826233
1       -2.301298583      3.462403350      0.537975675
1       -1.260225025      4.619986350     -0.314764767
29       1.269245448     -0.104205466      1.430913000
7        2.932761883      1.358021558      0.684646325
7        3.064937442      1.407127558     -0.678510675
7        4.729746442     -1.837000442     -0.475866442
7        4.736053442     -0.510749442     -0.781571000
7        1.900135000     -1.407592442     -0.172132791
7        2.364434558     -0.972068000     -1.388310791
6        3.000625325      2.612755558      1.110094883
6        3.133494883      3.516569558      0.041512883
6        3.173386442      2.700477558     -1.081771117
6        5.931949442     -2.115862442      0.000553558
6        6.767101442     -0.982919442      0.008502558
6        5.954085442      0.023935000     -0.504185000
6        1.534245000     -2.672093442     -0.330270233
6        1.728072000     -3.096902000     -1.656322233
6        2.258938558     -1.987804000     -2.290474233
5        3.451934558      0.128947000     -1.445660675
1        3.667283675      0.418971558     -2.581352117
35       3.375746558      3.244943558     -2.859412117
35       3.212571442      5.385981558      0.110230442
35       2.943778325      3.021901000      2.943304883
35       6.408418000      1.819540000     -0.790820000
35       8.536054442     -0.830597000      0.614939558
35       6.335259442     -3.855889442      0.604274558
35       2.765779558     -1.834999558     -4.086668233
35       1.372710000     -4.782493000     -2.403899117
35       0.857638558     -3.683186442      1.095442325
1        4.567248859      0.410482534      2.754295092
1        5.199748417     -0.447544417      4.177130675
6        4.953351534     -0.547375117      3.114656233
1        5.871409650     -0.777560233      2.570385466
6        3.921477325     -1.650849466      2.886219816
1        4.328412000     -2.630898675      3.144401074
1        3.599528117     -1.674873283      1.841849816
7        2.717538092     -1.420373233      3.719702908
6        1.687801325     -0.769811675      3.260275442
1        0.926757975     -0.686156558      4.051218534
1        3.801445951     -1.931416209      5.439946933
6        2.768475626     -1.992450558      5.090359466
1        2.860409000     -4.066415117      4.422116374
1        2.347854742     -3.851184000      6.108382583
6        2.271537534     -3.437799675      5.095277025
1        1.222157209     -3.484458025      4.785485558
1        2.148979717     -1.366461117      5.736384117
7       -2.240251117      1.268215442     -0.990110558
7       -3.516936117      1.726702442     -0.837118000
7       -4.345869117     -0.482360558     -2.149183558
7       -4.770857117     -0.429871000     -0.857817558
7       -3.097483908     -0.435471791      1.558446000
7       -4.038674233      0.538642883      1.378454000
6       -1.722506117      1.926326442     -2.020848000
6       -2.646619558      2.842917000     -2.557273000
6       -3.774871117      2.668941000     -1.776531000
6       -4.778195558     -1.639926558     -2.633663000
6       -5.499702558     -2.371676558     -1.670352000
6       -5.470516117     -1.543900558     -0.548079558
6       -3.088341791     -0.712739117      2.859223000
6       -4.012451558      0.086140558      3.566028000
6       -4.587933558      0.874013558      2.576178000
5       -4.544712117      0.891206442     -0.043300000
1       -5.561975117      1.498096000      0.061137442
6       -1.705903883     -2.560952325     -1.225681325
7       -1.317418325     -1.597174883     -0.717612767
6       -2.185525442     -3.788931767     -1.829956442
1       -1.538504442     -4.622407767     -1.541356000
1       -2.180701000     -3.694563650     -2.922710883
1       -3.203521442     -3.988437767     -1.490649883
35      -4.389782558     -2.138401558     -4.410907000
35      -6.279595558     -4.071055558     -1.831414000
35      -6.272894117     -1.847014558      1.121159442
35      -5.873807442      2.215332675      2.799257000
35      -4.347349000      0.113240675      5.405675558
35      -1.937357233     -2.022902117      3.554313000
35      -5.413637558      3.568320558     -1.927696000
35      -2.385957558      4.042847000     -3.977304442
35       0.024403442      1.573873000     -2.611954442

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





