%nproc=8
%Mem=24000MB
#p SCRF(SMD,Solvent=acetone) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC)

Ru(bpy)3 

2 1
 N                 -0.68680100   -1.68161000   -1.04686500
 N                  1.77609200    0.25311100   -1.07331600
 N                 -1.13438700    1.41862400   -1.05006700
 C                 -0.08324600   -2.22410800   -2.12085000
 H                  0.81393000   -1.72488000   -2.46747600
 C                 -0.57472600   -3.35828700   -2.76014800
 H                 -0.05220600   -3.75699000   -3.62371100
 C                 -1.73475700   -3.95709600   -2.26548600
 H                 -2.14629800   -4.84540800   -2.73531000
 C                 -2.36355000   -3.39846900   -1.15461700
 H                 -3.26305200   -3.85454100   -0.75791000
 C                 -1.82371700   -2.25346200   -0.55854400
 C                 -2.41668200   -1.57866200    0.61416600
 C                 -2.18955000    0.17698400    2.14347500
 H                 -1.60148300    1.02905800    2.46453000
 C                 -3.35395700   -0.19089000    2.81060200
 C                 -4.07110700   -1.29606600    2.34851600
 H                 -4.98549200   -1.61177100    2.84186500
 C                 -3.59677900   -1.99505200    1.24015000
 H                 -4.14286000   -2.85376500    0.86875600
 C                  1.92599800    1.05138500   -2.14678600
 H                  1.04093400    1.58414500   -2.47434000
 C                  3.14226100    1.19270500   -2.80787200
 H                  3.21229100    1.85042700   -3.66821500
 C                  4.24652100    0.47751900   -2.34076400
 H                  5.21165400    0.56203700   -2.83120000
 C                  4.09585900   -0.35135200   -1.23077200
 H                  4.94361000   -0.91399200   -0.85754800
 C                  2.84697600   -0.44916200   -0.60656500
 C                  2.57991300   -1.29478000    0.57502700
 C                  3.54460100   -2.09643200    1.19491900
 H                  4.55830900   -2.13031300    0.81413400
 C                  3.19623700   -2.85486900    2.31059700
 H                  3.93835900   -3.47996900    2.79815300
 C                  1.88537400   -2.79626300    2.78694500
 C                  0.97046200   -1.98127300    2.12752700
 H                 -0.05762200   -1.90442300    2.46161100
 C                 -1.92650800    1.15384600   -2.10567600
 H                 -1.95319800    0.12275800   -2.43761200
 C                 -2.67153900    2.13917000   -2.74635000
 H                 -3.29422200    1.87469800   -3.59492600
 C                 -2.59632700    3.45060000   -2.27368100
 H                 -3.16448200    4.24607600   -2.74648900
 C                 -1.77825600    3.72959400   -1.18069800
 H                 -1.71125600    4.74215100   -0.80045300
 C                 -1.05110400    2.69559900   -0.58036900
 C                 -0.15312500    2.88601400    0.57671400
 C                  1.27526400    1.83193400    2.09922500
 H                  1.72118700    0.90086600    2.42870300
 C                  1.55124800    3.03346600    2.74445600
 C                  0.94778600    4.20132300    2.27445600
 H                  1.14092400    5.15787300    2.75089300
 C                  0.08840000    4.12494200    1.18039300
 H                 -0.38681700    5.02208800    0.80188600
 H                  2.22738000    3.04379000    3.59332300
 H                  1.56837000   -3.36858800    3.65276800
 H                 -3.68409100    0.38290400    3.67052500
 Ru                -0.00506900   -0.00071600   -0.00405800
 N                  0.44465800    1.75336000    1.04284500
 N                  1.30304800   -1.24634200    1.04970600
 N                 -1.72829900   -0.49525600    1.07244600

Ru     0 
S   1   1.00
      2.5650000              1.0000000        
S   1   1.00
      1.5080000              1.0000000        
S   1   1.00
      0.5129000              1.0000000        
S   1   1.00
      0.1362000              1.0000000        
S   1   1.00
      0.0417000              1.0000000        
P   1   1.00
      4.8590000              1.0000000        
P   1   1.00
      1.2190000              1.0000000        
P   1   1.00
      0.4413000              1.0000000        
P   1   1.00
      0.0830000              1.0000000        
P   1   1.00
      0.0250000              1.0000000        
D   2   1.00
      4.1950000              0.0485729        
      1.3770000              0.5105223        
D   1   1.00
      0.4828000              1.0000000        
D   1   1.00
      0.1501000              1.0000000        
F   1   1.00
      1.2350000              1.0000000  
****
-C -H -N -O
6-311++G**
****

RU     0
RU-ECP     3     28
f-ul potential
  5
0    554.3796303             -0.0515270        
1    155.1066871            -20.1816536        
2     48.4976263           -105.9966915        
2     14.7701594            -42.2166788        
2      5.2077363             -3.7675024        
s-ul potential
  5
0     66.7118060              2.9578344        
1     77.3503632             25.3748707        
2     18.3571445            536.1262372        
2     11.8404727           -651.2057221        
2      8.1179479            381.3816943        
p-ul potential
  5
0     54.9937915              4.9651557        
1     13.9399212             23.8861501        
2     15.2118246            464.4631344        
2     10.5460691           -714.4451788        
2      7.5539486            377.5503594        
d-ul potential
  4
0     60.3444595              3.0352988        
1     45.2100305             23.2901723        
2     19.1190074            146.0926620        
2      4.2712090             28.9129770  




