%mem=96GB
%nprocshared=24
%chk=NiI-THFr-add-T-ircF.chk
#P UB3LYP/GenECP IRC=(CalcFC,Forward,MaxPoints=20,LQA) SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 

IRC of TS

0 3
 Ni                -1.40821400    0.27245800   -0.58182400
 C                 -4.15814800   -2.29201700    0.07649700
 C                 -3.36868900   -1.38360900    2.14996400
 C                 -4.63920600   -1.46990900    1.27212000
 H                 -4.93086400   -2.90273400   -0.39669600
 H                 -3.68450900   -1.65519900   -0.67929100
 H                 -3.59464300   -1.40474800    3.22375300
 H                 -2.83290600   -0.44477300    1.94833000
 H                 -5.43397300   -2.00576700    1.80243000
 H                 -5.01582800   -0.49049200    0.96863000
 C                 -2.57889000   -2.57947000    1.69782600
 H                 -2.03430100   -3.26286600    2.34219700
 O                 -3.16323300   -3.19607300    0.61480700
 C                  1.27924500   -0.64878900   -0.28140500
 C                 -0.16145100   -2.42807900   -0.63402500
 C                  2.35935600   -1.51856600   -0.16644500
 C                  0.87877200   -3.34766200   -0.53728500
 H                 -1.18165800   -2.75881900   -0.79016100
 C                  2.18355100   -2.90387800   -0.29800400
 H                  3.34619600   -1.11864800    0.03016000
 H                  0.64825800   -4.39987300   -0.64458300
 C                  1.38812900    0.82241100   -0.15116900
 C                  2.58617800    1.50457000    0.04196300
 C                  2.60158200    2.90296600    0.15351600
 H                  3.51456900    0.95065700    0.10166900
 C                  0.20607000    2.81145800   -0.13786600
 C                  1.36689300    3.55495400    0.06043200
 H                 -0.76423300    3.29148300   -0.21789300
 H                  1.28768200    4.63189400    0.13645400
 N                  0.02066800   -1.10380600   -0.51782200
 N                  0.20652200    1.47852800   -0.24103800
 C                  3.38402200   -3.84425300   -0.17399000
 C                  3.92718600    3.63829000    0.36296700
 C                  4.42341000   -3.47636200   -1.25473200
 H                  3.99945700   -3.58416000   -2.25967000
 H                  4.77756000   -2.44597000   -1.14480500
 H                  5.29248500   -4.14002700   -1.17793300
 C                  4.01463400   -3.67414600    1.22523100
 H                  4.36920600   -2.65154300    1.39165900
 H                  3.29205100   -3.91557000    2.01311800
 H                  4.87303600   -4.34767700    1.33106100
 C                  2.98497000   -5.31643100   -0.35703600
 H                  2.26607600   -5.64045500    0.40382000
 H                  2.54714000   -5.49908300   -1.34486400
 H                  3.87435100   -5.94916800   -0.26510000
 C                  4.86486600    3.33194700   -0.82499100
 H                  5.07717500    2.26116100   -0.91160500
 H                  4.42322000    3.66797900   -1.77006900
 H                  5.81968000    3.85315900   -0.68979800
 C                  4.57596400    3.13951900    1.67222700
 H                  3.92712100    3.33918300    2.53267600
 H                  4.77763900    2.06354200    1.64177300
 H                  5.52919000    3.65529100    1.83623700
 C                  3.73511200    5.15946800    0.45736800
 H                  3.29877500    5.57188800   -0.45931200
 H                  3.09233600    5.43680700    1.30039000
 H                  4.70746400    5.64062200    0.60832700
 C                 -3.11136300    1.22154100   -0.60129900
 C                 -3.43985000    2.12402400    0.44115300
 C                 -4.14830600    1.00414600   -1.54198600
 C                 -4.68927400    2.74415700    0.55241500
 H                 -2.69466300    2.34626900    1.20594800
 C                 -5.40374800    1.61679500   -1.45112900
 H                 -3.97944600    0.32175200   -2.37561200
 C                 -5.68344700    2.49040800   -0.39684700
 H                 -4.88978000    3.42359200    1.37950900
 H                 -6.16598000    1.41085600   -2.20106000
 H                 -6.65776900    2.96725400   -0.31787600

H C N O 0
6-31G*
****
Ni 0
SDD
****

Ni 0
SDD

--link1--
%mem=96GB
%nprocshared=24
%chk=NiI-THFr-add-T-ircF.chk
#P UB3LYP/GenECP OPT=(ReadFC,MaxCycle=100,MaxStep=10) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ Geom=Check Guess=Read

Opt after IRC of TS

0 3

H C N O 0
6-31G*
****
Ni 0
SDD
****

Ni 0
SDD


