%nproc=4
%Mem=3000MB
%Chk=TS-4a-5a-I
#p SCRF(SMD,Solvent=toluene) UB3LYP/genecp EmpiricalDispersion=GD3 guess=(read,mix) nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full

opt freq

0 1
Ni                -1.68677000    1.86665100    0.02369100
 P                 -2.46821200    3.47045700   -1.33098600
 C                 -2.90535100    5.07052300   -0.51227800
 C                 -4.04720400    3.07810500   -2.21132200
 C                 -1.41106300    4.05967500   -2.73263100
 H                 -3.35449100    5.78567100   -1.21276600
 H                 -2.00617800    5.52123800   -0.07845000
 H                 -4.37313500    3.89673900   -2.86532600
 H                 -4.82580700    2.87387400   -1.46938800
 H                 -1.22267500    3.22874000   -3.41973500
 H                 -0.44546900    4.40303100   -2.34672300
 P                 -0.07963000    2.83781900    1.27305500
 P                 -1.22264000    0.05003200   -1.22720200
 C                  0.94934800    4.13485700    0.43559100
 C                  1.26296400    1.80468200    2.02669300
 C                 -0.67492000    3.75738700    2.76343800
 C                 -1.20260400    0.23833100   -3.07170800
 C                  0.41963400   -0.77736700   -0.97731300
 C                 -2.37039300   -1.38483300   -1.02731600
 H                  1.69157200    4.57156700    1.11560300
 H                  0.30690900    4.93831700    0.06014500
 H                  2.00658300    2.42106800    2.54787000
 H                  1.76656200    1.22770700    1.24335500
 H                 -1.19030600    3.05496000    3.42672400
 H                 -1.40437900    4.51318400    2.45334900
 H                 -0.42017000    0.94911800   -3.35864600
 H                 -2.16555100    0.63131600   -3.41492100
 H                  1.22355300   -0.05301800   -1.14907300
 H                  0.56035000   -1.62996900   -1.65421900
 H                 -2.37013500   -1.69977000    0.02112900
 H                 -2.08954000   -2.23479400   -1.66189200
 H                 -3.60897100    4.87046700    0.30204900
 H                 -3.91471100    2.17167900   -2.81193300
 H                 -1.88385200    4.87845600   -3.28893000
 H                 -1.01364300   -0.71619100   -3.57880100
 H                  0.49753300   -1.13509700    0.05408200
 H                 -3.38861100   -1.06841100   -1.27609600
 H                  0.14072400    4.24407600    3.31301300
 H                  1.47246600    3.68961900   -0.41810200
 H                  0.82721000    1.10117000    2.74235500
 I                 -3.62365500    1.24820000    1.63132900
 C                 -2.57836600   -0.54034600    2.98269400
 C                 -1.27683000   -0.82185300    2.60465500
 C                 -3.20369700   -1.20546300    4.02838600
 C                 -0.56117000   -1.80824500    3.29568400
 H                 -0.82701800   -0.26730500    1.77817100
 C                 -2.48529900   -2.19255400    4.71931400
 H                 -4.22802500   -0.97094200    4.31212500
 C                 -1.16858400   -2.49223600    4.35396300
 H                  0.46423300   -2.04138400    3.01287800
 H                 -2.95471500   -2.72598700    5.54380000
 H                 -0.61716200   -3.25769100    4.89431700

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        
****
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
****
P C H 0
6-311+G**
****

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


