%nprocshared=24
%mem=110GB
%chk=NiIXy2_ClPh_spt
#p opt=(ts,calcfc,noeigentest) freq=noraman SCRF(SMD,Solvent=TetraHydroFuran) UB3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full guess=(read,mix)

PhCl oss ts sp t

0 1
 C                 -0.50991000    1.02607200    0.06468800
 C                  0.52373300    1.81051500   -0.32617400
 C                  1.24630400   -0.36374700   -0.42500600
 N                 -0.05637100   -0.28959200    0.00159200
 N                  1.58082500    0.95121700   -0.62062100
 Ni                 2.33992700   -1.89164600   -0.68526300
 C                  3.43673200   -3.34340800   -1.21905300
 N                  4.72237300   -3.64843800   -0.84442200
 N                  3.11490600   -4.36570800   -2.07297200
 C                  5.17569800   -4.81990300   -1.44712400
 C                  4.16118300   -5.27453900   -2.22185100
 H                  6.16701700   -5.20700300   -1.26946900
 H                  4.07803500   -6.14330100   -2.85644600
 H                 -1.51438800    1.26993200    0.37427000
 H                  0.61258500    2.88162000   -0.42335000
 C                  1.83929600   -4.52013000   -2.71448200
 C                  0.79539800   -5.13744400   -2.00694000
 C                  1.69041800   -4.08780800   -4.04116200
 C                 -0.40951100   -5.35452300   -2.68165300
 C                  0.45974800   -4.31162900   -4.66893200
 C                 -0.59602800   -4.95091900   -4.00893300
 H                 -1.22507800   -5.84230600   -2.15344400
 H                  0.32516700   -3.98021100   -5.69633900
 C                  5.51237100   -2.85804400    0.05780300
 C                  6.03178900   -1.63255900   -0.38890700
 C                  5.76035400   -3.34546400    1.35078800
 C                  6.79427600   -0.87817300    0.50909100
 C                  6.52963000   -2.55473900    2.21200600
 C                  7.04457400   -1.31564800    1.81446900
 H                  7.19997100    0.07435100    0.17794400
 H                  6.72377200   -2.91497600    3.21991100
 C                 -0.86124700   -1.42966800    0.33955500
 C                 -1.35637600   -2.24131600   -0.69258200
 C                 -1.14329600   -1.68662200    1.69144000
 C                 -2.13713100   -3.34740000   -0.33829000
 C                 -1.92872000   -2.80368100    1.99504800
 C                 -2.42544900   -3.65041300    0.99662200
 H                 -2.52571600   -3.98597000   -1.12745800
 H                 -2.15153800   -3.02020700    3.03769900
 C                  2.88077700    1.40552400   -1.02951100
 C                  3.87965800    1.55653600   -0.05575900
 C                  3.09860600    1.71987300   -2.38036800
 C                  5.11626900    2.06764200   -0.46388200
 C                  4.35516200    2.21539600   -2.74284500
 C                  5.37193000    2.40327100   -1.79790200
 H                  5.89963900    2.19719600    0.27882700
 H                  4.54342000    2.46047700   -3.78601100
 C                  2.81627200   -3.37767100   -4.75105900
 H                  3.07766300   -2.44821700   -4.22929800
 H                  3.72682200   -3.98786500   -4.78532400
 H                  2.53590100   -3.12599400   -5.77855500
 C                  0.95982800   -5.50212800   -0.55471800
 H                  1.86036400   -6.10450700   -0.38444900
 H                  1.06651100   -4.59214900    0.04849100
 H                  0.09437600   -6.06269100   -0.18883900
 C                  5.20754200   -4.67246900    1.80763900
 H                  5.72499100   -5.51318400    1.32788200
 H                  5.31690800   -4.78690000    2.89000800
 H                  4.14456100   -4.75495100    1.56246400
 C                  5.75712400   -1.12884400   -1.78215400
 H                  5.89709500   -1.91645100   -2.53171200
 H                  4.71765200   -0.78825300   -1.86263900
 H                  6.41251300   -0.29038600   -2.03145300
 C                  3.63075700    1.14137900    1.37095900
 H                  2.74538000    1.63784400    1.78740900
 H                  3.44521800    0.06183200    1.42398000
 H                  4.48933000    1.37875300    2.00612700
 C                  2.01387500    1.50047500   -3.40557200
 H                  1.11634600    2.08956300   -3.18106900
 H                  2.35880400    1.77555600   -4.40704000
 H                  1.70552600    0.44767000   -3.42502100
 C                 -1.03386600   -1.95410000   -2.13612800
 H                 -1.12393500   -0.88658300   -2.36722700
 H                  0.00045000   -2.24657400   -2.35623600
 H                 -1.69629800   -2.51143900   -2.80353600
 C                 -0.60699900   -0.79663700    2.78451400
 H                 -1.09632100    0.18574000    2.78355600
 H                 -0.76617400   -1.24933300    3.76752400
 H                  0.46694500   -0.63127800    2.65666500
 C                  2.29791800   -3.11338000    3.70163200
 C                  1.16112800   -3.71100600    4.23133400
 C                  3.42315000   -2.86261900    4.47680600
 C                  1.15189700   -4.07085500    5.58612300
 H                  0.29181400   -3.89400300    3.60199600
 C                  3.41045500   -3.22551000    5.83058000
 H                  4.30115600   -2.39530600    4.03471600
 C                  2.27539500   -3.82819000    6.38456100
 H                  0.26931000   -4.53979100    6.01779500
 H                  4.28457100   -3.03715300    6.45158900
 H                  2.26641400   -4.10823500    7.43503500
 Cl                 2.31410000   -2.56597300    1.70636200
 H                  6.33676024    2.75575487   -2.09749795
 H                 -1.54163283   -5.09186775   -4.48941708
 H                  7.59765905   -0.70513979    2.49731353
 H                 -2.99325812   -4.52131424    1.24965132

 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













