%nprocshared=24
%Mem=100GB
%Chk=NiCOD2_bb
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full 

Ni(COD)2

0 1
 Ni                 1.29548759    1.78311497    0.00000000
 C                  1.66282759    1.82520997    2.12316000
 H                  0.92583959    2.50872997    2.53970800
 C                  2.73287059    2.39872797    1.45302500
 H                  2.76798459    3.48695997    1.42229300
 C                  1.35593159   -0.35130503    0.24111900
 H                  0.65155359   -0.76879003   -0.47737000
 C                  2.58294759    0.06078397   -0.25325200
 H                  2.73384459   -0.04025103   -1.32571700
 C                 -0.77658641    1.58882997   -0.52527900
 H                 -1.16832541    0.74870297    0.04696100
 C                 -0.61804541    2.78691897    0.15291600
 H                 -0.86984341    2.78276697    1.21153900
 C                  1.53886659    2.44168797   -2.04606500
 H                  2.37441559    1.86966197   -2.44390700
 C                  1.85625259    3.48057197   -1.18538900
 H                  2.91474659    3.66051497   -0.99993200
 C                  4.02931559    1.71558797    1.06437900
 C                  1.62338159    0.40639597    2.67734100
 C                  1.00400759   -0.61019303    1.69232600
 C                  3.85099859    0.26212897    0.56753100
 C                 -0.51638241    4.16591597   -0.48780900
 C                 -0.79215741    1.38680497   -2.02734000
 C                  0.22039559    2.27006697   -2.79020300
 C                  0.94131259    4.60736097   -0.74902400
 H                  3.85956559   -0.43142303    1.41420900
 H                  4.71849259   -0.00745303   -0.04697500
 H                 -0.08888741   -0.55990703    1.77753800
 H                  1.28329359   -1.63587503    1.98596700
 H                  2.63242559    0.09187297    2.96130300
 H                  1.03777459    0.40106797    3.60467600
 H                  4.47831659    2.30703097    0.25667100
 H                  4.75239959    1.74033497    1.89663600
 H                 -0.99361641    4.90096297    0.17154500
 H                 -1.08990241    4.18536897   -1.41967600
 H                  1.35291959    5.02292897    0.17946800
 H                  0.95772659    5.43070497   -1.48244500
 H                 -0.21746041    3.24966797   -3.00572900
 H                  0.41985359    1.81201897   -3.76644200
 H                 -0.54493741    0.33413097   -2.21451400
 H                 -1.80565241    1.53876097   -2.43439000

  Ni     0
S   1   1.00
      7.6200000              1.0000000
S   1   1.00
      2.2940000              1.0000000
S   1   1.00
      0.8760000              1.0000000
S   1   1.00
      0.1153000              1.0000000
S   1   1.00
      0.0396000              1.0000000
P   1   1.00
     23.6600000              1.0000000
P   1   1.00
      2.8930000              1.0000000
P   1   1.00
      0.9435000              1.0000000
P   1   1.00
      0.0840000              1.0000000
P   1   1.00
      0.0240000              1.0000000
D   3   1.00
     42.7200000              0.0372699
     11.7600000              0.1956103
      3.8170000              0.4561273
D   1   1.00
      1.1690000              1.0000000
D   1   1.00
      0.2836000              1.0000000
F   1   1.00
      3.1300000              1.0000000
****
C H 0
6-311+G(d,p)
****

Ni     0
Ni-ECP     2     10
d-ul potential
  3
1    469.9324331            -10.0000000
2     85.4236411            -69.4084805
2     21.2674984            -12.0951020
s-ul potential
  4
0    162.1686097              3.0000000
1    176.5333232             22.0253618
2     68.9562010            443.0181088
2     13.5792838            145.5696411
p-ul potential
  4
0     69.0181506              5.0000000
1    275.5955596              4.9882824
2     47.1315453            256.6945853
2     12.9874075             78.4754450





