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

Title Card Required

0 1
 C                  1.62901400   -4.91098800    1.26875100
 C                  1.93915500   -7.08046500    1.84857700
 C                  3.15807700   -6.47859200    1.85112600
 H                  1.64130100   -8.09627000    2.05777500
 H                  4.14420000   -6.86267000    2.06042200
 N                  2.94800800   -5.14937900    1.50193300
 N                  1.01645700   -6.10424600    1.49384900
 C                  4.00189200   -4.18109100    1.30647900
 C                  4.60326200   -3.59712000    2.43951300
 C                  4.39506500   -3.87799100   -0.01269400
 C                  5.63579800   -2.67511700    2.21662400
 C                  5.42560900   -2.94144500   -0.17879200
 C                  6.04030700   -2.34581300    0.92217500
 H                  6.12788900   -2.20644700    3.06351300
 H                  5.75466300   -2.68399900   -1.18153900
 H                  6.84006900   -1.62450300    0.77218700
 C                 -0.39221800   -6.33654100    1.28359000
 C                 -1.24856600   -6.37058500    2.40144300
 C                 -0.84404200   -6.52383500   -0.03763100
 C                 -2.61476500   -6.56954100    2.15773200
 C                 -2.22180600   -6.70402600   -0.22742500
 C                 -3.09893800   -6.72164700    0.85703700
 H                 -3.30850500   -6.60531500    2.99260000
 H                 -2.60703000   -6.84019200   -1.23423000
 H                 -4.16389400   -6.86410500    0.68977600
 C                  3.78088600   -4.55148800   -1.23435100
 H                  2.94574900   -5.17452200   -0.90427900
 C                  4.19150700   -3.96586000    3.85963000
 C                 -0.72207700   -6.25863000    3.82700300
 H                  0.29748100   -5.86478700    3.78264400
 C                  0.10336600   -6.57588200   -1.23116900
 Ni                 0.86621600   -3.36062800    0.48206200
 C                  0.58954000   -2.34083300    2.03136300
 C                  0.71616000   -2.87207500    3.32538100
 C                  0.21139900   -0.98222500    1.93058000
 C                  0.48286900   -2.10944000    4.47196900
 H                  1.00546900   -3.90683000    3.44536100
 C                 -0.01300100   -0.20402300    3.08291200
 C                  0.12096300   -0.76481500    4.34941700
 H                  0.59197900   -2.56556800    5.45246300
 H                 -0.05941000   -0.15516200    5.23093100
 H                 -0.30075900    0.83875300    2.97095000
 N                  0.02014700   -0.30723600    0.70037200
 H                 -0.19621200    0.69184500    0.76311100
 C                  0.01743700   -0.84443600   -0.51874500
 C                 -0.26914000    0.02456500   -1.70533600
 H                 -1.14824400   -0.37136200   -2.22634900
 H                 -0.45056600    1.06525700   -1.42787000
 H                  0.57997600   -0.02869700   -2.39608000
 O                  0.24639100   -2.07556600   -0.70445900
 I                 -0.90689200    3.35694200    0.88858300
 H                  1.12585800   -6.43792700   -0.86991000
 H                  3.21715000   -4.46152700    3.81168300
 C                  4.80317200   -5.48128800   -1.91551300
 H                  5.65369700   -4.91111300   -2.30968400
 H                  5.19188600   -6.22799200   -1.21213700
 H                  4.33310600   -6.01262300   -2.75285600
 C                  3.21515400   -3.52711700   -2.23451700
 H                  4.00766100   -2.90068800   -2.66133100
 H                  2.71524000   -4.04505200   -3.06177200
 H                  2.48262100   -2.86682500   -1.75665400
 C                  5.19659500   -4.96233300    4.47230100
 H                  5.29058000   -5.86889900    3.86379400
 H                  6.19101000   -4.50513500    4.55412900
 H                  4.87441200   -5.25897200    5.47872700
 C                  4.03769200   -2.73476600    4.77034600
 H                  3.59763400   -3.03544700    5.72894000
 H                  5.00634700   -2.26827100    4.98577700
 H                  3.38599200   -1.97962400    4.31947100
 C                  0.05043300   -7.95471400   -1.91686600
 H                  0.78630800   -7.99892300   -2.72965500
 H                  0.27718600   -8.76013700   -1.20749100
 H                 -0.93957900   -8.14964300   -2.34700700
 C                 -0.18192200   -5.45108900   -2.24138100
 H                 -1.18906100   -5.54084800   -2.66632600
 H                 -0.10448000   -4.46271800   -1.77402800
 H                  0.53939300   -5.49160900   -3.06624800
 C                 -1.55094500   -5.29721200    4.69551800
 H                 -2.55745200   -5.68893400    4.88540000
 H                 -1.06233900   -5.15881100    5.66771100
 H                 -1.64961500   -4.31441800    4.22259200
 C                 -0.64488100   -7.65550900    4.47558300
 H                 -0.22298400   -7.58457500    5.48630900
 H                 -1.64346400   -8.10404600    4.55353600
 H                 -0.01331900   -8.33210900    3.88756500

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





