%nproc=12
%Mem=12000MB
%Chk=BD_Nibpy_benz
#p SCRF(SMD,Solvent=1,4-Dioxane) wB97xD/genecp opt freq=noraman nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

opt freq

0 1
 C                 -2.73734600    1.31864600    0.16505800
 H                 -2.59290200    0.31695600    0.55309300
 C                 -2.17636900    2.40586500    0.82398000
 H                 -1.59432300    2.25522300    1.72751600
 C                 -4.61236000   -1.82583400   -2.32982800
 H                 -4.51593800   -2.88814000   -2.12944800
 C                 -4.12295900    0.45792400   -1.78333200
 C                 -5.34993600   -1.37126100   -3.41666800
 H                 -5.84789700   -2.05916200   -4.09093200
 C                 -3.99018400   -0.89943800   -1.50188700
 H                 -3.40444400   -1.23708600   -0.65463700
 C                 -5.43794800   -0.00253800   -3.63209100
 H                 -5.99365300    0.40764400   -4.46821500
 C                 -3.13410300    3.82110000   -0.84422000
 H                 -3.31813300    4.79242300   -1.29013300
 C                 -3.48499900    1.53774800   -0.98913900
 N                 -3.68367400    2.77976600   -1.47905100
 N                 -4.84255500    0.89467400   -2.83846800
 Ni                -4.83794600    2.85383900   -3.08146600
 C                 -2.37394500    3.68179200    0.30918100
 H                 -1.95004900    4.55758300    0.78780200
 C                 -5.35091900    3.15209800   -5.84813700
 C                 -4.20425000    3.69562800   -6.35020700
 C                 -3.52257100    4.73377700   -5.63365100
 C                 -4.01522000    5.18857300   -4.44475300
 C                 -5.17459400    4.59215400   -3.82035800
 C                 -5.86901700    3.52745000   -4.55211100
 H                 -5.90751500    2.42739600   -6.44137400
 H                 -3.82778400    3.38233100   -7.32111400
 H                 -2.63900300    5.19203600   -6.07152600
 H                 -3.53801400    6.03614400   -3.95402800
 H                 -5.73301300    5.22016700   -3.12140900
 H                 -6.93706100    3.36588900   -4.38579400

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 N 0
6-311+G**
****

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


