%chk=TSiso2w.chk
%nprocshared=8
%mem=20GB
#p opt=(ts,calcfc,noeigentest,notrustupdate,tight,maxcycle=150) freq=noraman wB97XD/Gen Pseudo=Read iop(1/8=10) scrf=(smd,solvent=TetraHydroFuran) nosymm

Opt Freq TSiso2

0 1
 Ni                 0.10974200    0.10473200   -0.73399200
 C                  1.52994100    0.70847200    0.55177000
 C                  2.93968700    0.77383600    0.40593500
 C                  1.06061100    0.93048200    1.87483000
 C                  3.81457100    1.01383800    1.47612800
 H                  3.37740800    0.63835400   -0.58260600
 C                  1.92016800    1.16432800    2.95816400
 H                 -0.01087900    0.92471400    2.07287800
 C                  3.30615500    1.20595500    2.76584100
 H                  4.88828100    1.05302000    1.30360500
 H                  1.50702400    1.32223500    3.95251300
 H                  3.97467600    1.39147300    3.60204600
 P                 -0.89868300    2.05584400   -1.12880000
 P                  0.93255300   -1.93156900   -1.17997000
 C                 -1.03791000    3.30160800    0.27369100
 H                 -0.06250300    3.39844300    0.75419600
 C                  0.12108500    3.00622200   -2.41003500
 H                  1.12832700    3.16347300   -2.01676600
 C                 -2.61849500    2.11171700   -1.90107800
 H                 -2.59927900    1.55693700   -2.84283100
 C                  1.77555900   -2.83758000    0.23596800
 H                  2.51838800   -2.17076600    0.67830400
 C                  2.32544500   -1.78969200   -2.45586300
 H                  3.11355900   -1.14516800   -2.06000300
 C                 -0.15078800   -3.26349500   -1.96003100
 H                 -0.98188900   -3.44674500   -1.27805200
 C                 -3.18294600   -0.10340900    1.91895100
 C                 -2.17355500   -2.38553500    1.82100500
 C                 -3.48323000   -1.60197100    1.90527600
 H                 -4.09418700    0.49493500    1.84100400
 H                 -2.65981500    0.17896500    2.84156400
 H                 -2.34787700   -3.45625200    1.68845600
 H                 -1.57425900   -2.24069000    2.72912500
 H                 -4.03995300   -1.88533800    2.80806800
 H                 -4.11134900   -1.84442200    1.03942800
 B                 -1.40561700   -0.61452100    0.18297900
 O                 -2.33804800    0.27460500    0.77854000
 O                 -1.37957300   -1.94692500    0.66809400
 H                  2.74234600   -2.77718400   -2.67785900
 H                  1.93535800   -1.35113500   -3.37866700
 H                  0.41235000   -4.18655900   -2.13437500
 H                 -0.54183000   -2.88795400   -2.90940600
 H                  1.01460500   -3.07016200    0.98223100
 H                  2.25267100   -3.75809100   -0.11492000
 H                 -0.34291200    3.97297900   -2.63012000
 H                  0.18675800    2.42256600   -3.33271600
 H                 -1.37231000    4.27270000   -0.10427000
 H                 -1.75548700    2.91604400    0.99940100
 H                 -2.94247200    3.14138000   -2.08719000
 H                 -3.30429800    1.61814700   -1.21099800

Ni 0
LanL2DZ
****
P B O C H 0
6-311G**
****

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



