%nprocshared=24
%mem=100GB
%chk=NiIMes_e2PhCl_1
#p opt freq=noraman SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full

Ni(IMes)(PhCl) isomer 1

0 1
 Ni                 0.01885800    0.21763900    0.02173800
 C                  0.87170800   -0.55131700    1.46995400
 N                  0.49241200   -1.63537300    2.22854900
 N                  2.07930800   -0.19642100    2.02467800
 C                  1.43266300   -1.93752200    3.21156000
 C                 -0.73697100   -2.34625100    2.02231200
 C                  2.43335300   -1.03067800    3.08344900
 C                  2.87129000    0.89759600    1.53946100
 H                  1.29868600   -2.75960100    3.89785200
 C                 -1.83923600   -2.04704600    2.83667200
 C                 -0.80919700   -3.29854000    0.99155500
 H                  3.35284600   -0.90007600    3.63330500
 C                  3.80186300    0.66071200    0.51792900
 C                  2.66657600    2.17682300    2.07882300
 C                 -3.03442000   -2.73853400    2.60489500
 C                 -1.74378800   -0.98706200    3.90561300
 C                 -2.02315400   -3.96294100    0.79633400
 C                  0.37881600   -3.56076500    0.10176200
 C                  4.56070600    1.74259400    0.05695500
 C                  3.92688900   -0.70814700   -0.09992800
 C                  3.44803800    3.22777300    1.58954200
 C                  1.59534400    2.40880900    3.11323100
 C                 -3.14617000   -3.69630500    1.59119700
 H                 -3.89954100   -2.51407600    3.22495500
 H                 -0.97051600   -1.22431300    4.64603400
 H                 -1.47696500   -0.01752600    3.46724100
 H                 -2.69623400   -0.87516500    4.43272300
 H                 -2.09645800   -4.70204000    0.00093700
 H                  1.28321600   -3.77243000    0.68456700
 H                  0.19118500   -4.40705700   -0.56629200
 H                  0.59412300   -2.67315100   -0.50786900
 C                  4.40554200    3.02896000    0.58614000
 H                  5.28385400    1.57601700   -0.73859100
 H                  4.15455500   -1.47573000    0.64947500
 H                  2.97778200   -0.99334900   -0.57148900
 H                  4.71291200   -0.72699200   -0.86107800
 H                  3.29940000    4.22643100    1.99501200
 H                  1.70933600    1.74152200    3.97572900
 H                  1.61133600    3.44234300    3.47287500
 H                  0.60703700    2.20758700    2.68094300
 C                 -4.43856400   -4.44307300    1.36128900
 C                  5.25532500    4.17889900    0.09882100
 H                 -4.35915400   -5.48541200    1.69835600
 H                 -5.27138800   -3.98262600    1.90298600
 H                 -4.69870100   -4.46975900    0.29642800
 H                  6.09287900    4.36811500    0.78415900
 H                  5.68043500    3.97507000   -0.88980800
 H                  4.67489300    5.10678300    0.03614100
 C                 -1.16765200    1.91181000   -0.68330800
 H                 -2.14534800    2.05533400   -0.23223800
 C                 -0.95790900    0.82664200   -1.58123000
 C                  0.35019900    0.65577300   -2.12066900
 H                  0.55146000   -0.18212200   -2.78199200
 C                 -0.16639600    2.89049100   -0.49942500
 H                 -0.35927500    3.73171800    0.16101200
 C                  1.33274200    1.65386200   -1.94469300
 H                  2.30880300    1.52952400   -2.40534600
 C                  1.06270700    2.78590900   -1.16575900
 H                  1.82440400    3.54667200   -1.02863100
 Cl                -2.28493619   -0.22362358   -2.06449085

 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
****
Cl N C H 0
6-31G*
****

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













