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

Title Card Required

0 2
 C                 -1.05535200    1.02610800   -0.16087000
 C                  0.79881800    2.32995100    0.05082600
 C                 -0.28358200    3.15214600    0.09778300
 H                  1.85727300    2.53417100    0.11203700
 H                 -0.36602200    4.22264300    0.21146000
 N                 -1.40286900    2.33650400   -0.03166500
 N                  0.30502300    1.03957100   -0.10803100
 C                 -2.76984200    2.78859400   -0.04146200
 C                 -3.45451500    2.88079500    1.18574900
 C                 -3.37245700    3.07029200   -1.28234400
 C                 -4.79274900    3.29701500    1.14585800
 C                 -4.71363600    3.47973900   -1.26872000
 C                 -5.41495400    3.59709100   -0.06761900
 H                 -5.35793000    3.37378100    2.07010400
 H                 -5.21695400    3.69493400   -2.20722600
 H                 -6.45531900    3.91354100   -0.07771600
 C                  1.10432800   -0.15241700   -0.22174800
 C                  1.39838100   -0.87824000    0.94810600
 C                  1.51568600   -0.56071800   -1.50533600
 C                  2.16324100   -2.04519600    0.80642100
 C                  2.27742800   -1.73451800   -1.59378400
 C                  2.60368800   -2.46556800   -0.44958300
 H                  2.40355600   -2.63621000    1.68572700
 H                  2.60549100   -2.08941900   -2.56663000
 H                  3.19293400   -3.37512100   -0.53958400
 C                 -2.63394000    2.87714100   -2.60149600
 H                 -1.57703700    2.69738100   -2.38153300
 C                 -2.80234300    2.47311400    2.50163000
 H                 -1.72306000    2.39376600    2.33853400
 C                  0.85314300   -0.46922600    2.31130900
 H                  0.39271500    0.51844400    2.21362200
 C                  1.08376200    0.18650200   -2.76117000
 H                  0.65588100    1.14717400   -2.45828700
 C                 -2.70634800    4.11973200   -3.50600800
 H                 -3.73358100    4.33036600   -3.82732600
 H                 -2.32255300    5.00951200   -2.99145700
 H                 -2.10203800    3.96041100   -4.40786200
 C                 -3.17004500    1.62808700   -3.32771400
 H                 -3.07896800    0.73693200   -2.69397800
 H                 -4.22817900    1.75246700   -3.59080100
 H                 -2.60616700    1.45018700   -4.25175800
 C                 -0.02641600   -0.60232500   -3.48434700
 H                  0.34852800   -1.57231700   -3.83513800
 H                 -0.87674000   -0.78769900   -2.81588200
 H                 -0.38980500   -0.04102700   -4.35401900
 C                  2.25753700    0.49142500   -3.70715500
 H                  3.04883900    1.04996600   -3.19173500
 H                  2.70057600   -0.42339300   -4.11904700
 H                  1.90744100    1.09844300   -4.55133700
 C                  1.95651300   -0.35844400    3.37728700
 H                  2.43225400   -1.32760700    3.57058500
 H                  2.73725300    0.34839200    3.07003500
 H                  1.52897000   -0.00317000    4.32332400
 C                 -0.25150100   -1.44904100    2.75439300
 H                 -1.05235100   -1.50295700    2.00638000
 H                  0.15343300   -2.45945300    2.89406500
 H                 -0.69241300   -1.12326300    3.70472000
 C                 -3.02067800    3.50634900    3.61995800
 H                 -2.67940100    4.50336600    3.31450500
 H                 -4.07671000    3.58139700    3.90596700
 H                 -2.45696200    3.21306400    4.51436700
 C                 -3.30499100    1.07956800    2.92938400
 H                 -4.38486900    1.09707900    3.12519400
 H                 -3.11342800    0.33426900    2.14734800
 H                 -2.79541000    0.75445500    3.84505100
 Ni                -2.20662000   -0.49621400   -0.34860800
 I                 -3.74784600   -2.51701500   -0.53484500

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 -O
6-311++G**
****
I     0 
S   2   1.00
      0.7242000             -2.9731048        
      0.4653000              3.4827643        
S   1   1.00
      0.1336000              1.0000000        
P   2   1.00
      1.2900000             -0.2092377        
      0.3180000              1.1035347        
P   1   1.00
      0.1053000              1.0000000        
P   1   1.00
      0.0308000              1.0000000        
D   1   1.00
      0.2940000              1.0000000        
****

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   
I     0
I-ECP     3     46
f-ul potential
  5
0      1.0715702             -0.0747621        
1     44.1936028            -30.0811224        
2     12.9367609            -75.3722721        
2      3.1956412            -22.0563758        
2      0.8589806             -1.6979585        
s-ul potential
  5
0    127.9202670              2.9380036        
1     78.6211465             41.2471267        
2     36.5146237            287.8680095        
2      9.9065681            114.3758506        
2      1.9420086             37.6547714        
p-ul potential
  5
0     13.0035304              2.2222630        
1     76.0331404             39.4090831        
2     24.1961684            177.4075002        
2      6.4053433             77.9889462        
2      1.5851786             25.7547641        
d-ul potential
  5
0     40.4278108              7.0524360        
1     28.9084375             33.3041635        
2     15.6268936            186.9453875        
2      4.1442856             71.9688361        
2      0.9377235              9.3630657





