%nprocshared=24
%mem=100GB
%chk=NiIMes_e2PhCl_1_scanCCl_s9ts
#p opt=(ts,calcfc,noeigentest) freq=noraman SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full

Ni(IMes)(PhCl) isomer 1 - scan CCl apart for TS - opt scan 9 as ts

0 1
 Ni                -0.31914892   -0.41927409    0.00000000
 C                  0.48970008   -1.09856409    1.61535300
 N                  0.10866408   -2.17929609    2.35876800
 N                  1.67347708   -0.71936909    2.17873000
 C                  1.03614108   -2.46894009    3.35561300
 C                 -1.09941292   -2.92022809    2.11502400
 C                  2.02428108   -1.54504809    3.24291500
 C                  2.45227008    0.39245491    1.70357800
 H                  0.90600708   -3.29600909    4.03601800
 C                 -2.17559192   -2.76796409    3.00351300
 C                 -1.17098992   -3.76001809    0.98991300
 H                  2.93320708   -1.39858709    3.80570900
 C                  3.25895608    0.22030491    0.56654400
 C                  2.35531008    1.61957191    2.37374200
 C                 -3.34559092   -3.49046209    2.74376400
 C                 -2.08888492   -1.83384309    4.18584700
 C                 -2.36239592   -4.45897009    0.77351100
 C                 -0.02081592   -3.88833109    0.02038100
 C                  3.98974108    1.32190491    0.11414200
 C                  3.29997608   -1.09691909   -0.16626300
 C                  3.11147308    2.69264391    1.88636800
 C                  1.43789408    1.78314791    3.55993200
 C                 -3.45726492   -4.34033209    1.63828700
 H                 -4.19094992   -3.37846009    3.41860400
 H                 -1.36172392   -2.18190209    4.92945800
 H                 -1.77303992   -0.83066009    3.87588300
 H                 -3.05970192   -1.74667709    4.68278700
 H                 -2.43752492   -5.11183609   -0.09347200
 H                  0.94689508   -3.90366009    0.53248800
 H                 -0.11547992   -4.80313709   -0.57293300
 H                 -0.00198492   -3.04002009   -0.67799300
 C                  3.93261108    2.56315391    0.76164100
 H                  4.61515508    1.20998291   -0.76913600
 H                  3.46966508   -1.93698009    0.51746200
 H                  2.34315308   -1.28028409   -0.67137300
 H                  4.09137808   -1.10045309   -0.92178300
 H                  3.04737608    3.65232391    2.39397800
 H                  1.71444708    1.11561091    4.38486000
 H                  1.46094608    2.81111591    3.93392400
 H                  0.40301708    1.54068491    3.28774400
 C                 -4.72357992   -5.12043209    1.37820900
 C                  4.73465908    3.73026091    0.23762600
 H                 -4.57087492   -6.19298609    1.55768000
 H                 -5.54114392   -4.78794009    2.02614600
 H                 -5.04900692   -5.01230509    0.33676800
 H                  5.80929208    3.50760491    0.24157200
 H                  4.46125008    3.96408591   -0.79925500
 H                  4.57595508    4.63174391    0.83815000
 C                 -0.81336192    1.45275391   -0.81264800
 H                 -1.66336392    1.74163191   -0.19901700
 C                 -0.83215992    0.25509691   -1.58923700
 C                  0.09078508    0.02933491   -2.64225800
 H                  0.03023408   -0.87851209   -3.23349800
 C                  0.19480608    2.41373691   -1.10875000
 H                  0.20757208    3.35286391   -0.56079700
 C                  1.07911308    0.97791991   -2.86354500
 H                  1.83136908    0.79622991   -3.62737900
 C                  1.12607508    2.17240491   -2.10488000
 H                  1.89330908    2.91056791   -2.32081200
 Cl                -2.81821892   -0.61434009   -1.99015100

 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













