%nprocshared=24
%Mem=100GB
%Chk=NiIXy2_OA_PhCl_bb
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full 

Ni(IXy)2 OA PhCl

0 1
 C                  1.68477400    2.23600800    0.03648200
 C                  2.66912000    2.50052700   -0.84290200
 C                  2.37825500    0.20653300   -0.82377700
 N                  1.50039200    0.85276400    0.03381300
 N                  3.08290500    1.27137100   -1.35640800
 Ni                 2.66837300   -1.67114300   -1.33054600
 C                  4.32230600   -2.91455300   -1.21549500
 N                  5.05691300   -3.22262900   -0.09073300
 N                  4.76945400   -3.86947200   -2.11184600
 C                  5.90024900   -4.31553700   -0.28064500
 C                  5.72009800   -4.72085100   -1.55564100
 H                  6.54715500   -4.67853100    0.50285700
 H                  6.17189300   -5.51805100   -2.12515000
 H                  1.08980600    2.88438200    0.65989900
 H                  3.11535200    3.42947800   -1.16057300
 C                  4.47639500   -3.95387300   -3.51660100
 C                  3.78681300   -5.07438300   -4.00908400
 C                  5.00012900   -2.96088900   -4.36181500
 C                  3.56898700   -5.15017000   -5.39185600
 C                  4.74408800   -3.06593000   -5.73339300
 C                  4.02915000   -4.14928200   -6.24615000
 H                  3.02438900   -6.00115500   -5.79311800
 H                  5.13020300   -2.30152700   -6.40281700
 C                  5.20748800   -2.42470600    1.09762600
 C                  6.11429300   -1.35133600    1.04462500
 C                  4.59154600   -2.83468300    2.28859300
 C                  6.33509800   -0.62229900    2.21875700
 C                  4.86181100   -2.09498000    3.44779500
 C                  5.71062000   -0.98971400    3.41201500
 H                  7.02321200    0.21883700    2.19876900
 H                  4.39091700   -2.38895500    4.38207200
 C                  0.40413400    0.31033500    0.79314000
 C                 -0.90493400    0.68420700    0.42989400
 C                  0.66517600   -0.47315400    1.92573500
 C                 -1.96399900    0.21124100    1.21603400
 C                 -0.42027900   -0.91903400    2.68686400
 C                 -1.72702100   -0.58615700    2.33448400
 H                 -2.98213000    0.47521300    0.94111300
 H                 -0.23123800   -1.53480300    3.56252100
 C                  4.08519400    1.25285600   -2.38710300
 C                  5.39103000    1.65343200   -2.05021000
 C                  3.69437000    1.01253900   -3.71799700
 C                  6.33081900    1.76645200   -3.08395400
 C                  4.66076500    1.15649000   -4.71978900
 C                  5.96843700    1.52895900   -4.40856800
 H                  7.34849400    2.06169700   -2.84119800
 H                  4.37837300    0.97286700   -5.75322000
 C                  5.86085400   -1.85593100   -3.80890100
 H                  5.27926700   -1.16828100   -3.19098700
 H                  6.65816100   -2.26391900   -3.17604300
 H                  6.32229800   -1.28282000   -4.61518800
 C                  3.29775600   -6.17865000   -3.10174400
 H                  4.06720000   -6.95049900   -2.96824400
 H                  3.03558400   -5.81308800   -2.10445300
 H                  2.41575700   -6.66576000   -3.52951700
 C                  3.65751700   -4.01642400    2.31480400
 H                  4.14040400   -4.92220500    1.92901100
 H                  3.31643300   -4.22096100    3.33431200
 H                  2.77767700   -3.83179600    1.68768100
 C                  6.87125300   -1.04813500   -0.22344000
 H                  7.43246400   -1.92836300   -0.56067000
 H                  6.19769900   -0.76801200   -1.03738800
 H                  7.58321900   -0.23401500   -0.06811200
 C                  5.76778400    2.01243500   -0.63262800
 H                  5.42820700    3.02474100   -0.37959200
 H                  5.32052400    1.33198700    0.09736800
 H                  6.85374600    1.99315900   -0.50566100
 C                  2.28152300    0.62201300   -4.05712600
 H                  1.55544100    1.31570400   -3.61690000
 H                  2.13036500    0.60444500   -5.14063700
 H                  2.05220500   -0.37051000   -3.66161500
 C                 -1.19556400    1.56951000   -0.76174900
 H                 -0.48767600    1.40490000   -1.57890000
 H                 -2.20445600    1.37676000   -1.14108600
 H                 -1.14413200    2.63237400   -0.49326000
 C                  2.07380200   -0.82133100    2.30289400
 H                  2.68810300    0.07506700    2.45347100
 H                  2.09926000   -1.41343500    3.22095300
 H                  2.54659000   -1.39813500    1.50542800
 C                  0.90657500   -2.22208700   -1.78242400
 C                 -0.23812100   -1.44145200   -2.11326100
 C                  1.45550100   -3.07384500   -2.78206500
 C                 -0.63870800   -1.33029000   -3.43140000
 H                 -0.76671400   -0.92735100   -1.32479900
 C                  1.03480600   -2.93125000   -4.12180200
 H                  2.06080200   -3.91764200   -2.49462200
 C                  0.01531200   -2.05166600   -4.45817200
 H                 -1.47412600   -0.67708900   -3.67691000
 H                  1.48935400   -3.56204800   -4.88023500
 H                 -0.31720100   -1.95855900   -5.48875500
 Cl                 0.67218700   -3.25411900   -0.00111400
 H                 -2.56069000   -0.94484200    2.93273600
 H                  6.70654300    1.63176100   -5.19989400
 H                  3.84136800   -4.21939900   -7.31437300
 H                  5.90079300   -0.42334700    4.32006400

  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
6-311+G(d,p)
****

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





