%mem=90GB
%nprocshared=24
%chk=BS1-Ni_III_dtbbpy_Ph_Cl_THF-RE1ts-t1.chk
#P UB3LYP/GenECP OPT=(TS,CalcFC,NoEigen,MaxCycle=100) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ SCF=XQC

[NiIII(dtbbpy)(Ph)Cl(THF)] TS Optimization for reductive elimination

1 2
 Ni                -1.34223300   -1.06361800   -0.36150600
 C                  0.70553700    0.93789500   -0.10894000
 C                 -1.38289500    1.90872000    0.15809900
 C                  1.31906500    2.18192600    0.00529600
 C                 -0.82918600    3.17695800    0.29918500
 H                 -2.45496100    1.75355300    0.20307400
 C                  0.55861300    3.34079900    0.21710700
 H                  2.39451400    2.25691700   -0.08789100
 H                 -1.49261400    4.01648700    0.46232300
 C                  1.45083100   -0.32999400   -0.31602400
 C                  2.83781200   -0.42192400   -0.25624000
 C                  3.48675900   -1.64229600   -0.49290700
 H                  3.42572600    0.45415400   -0.01170200
 C                  1.28913500   -2.59125200   -0.79010900
 C                  2.67249000   -2.74494300   -0.77492800
 H                  0.63688100   -3.43474700   -0.99427400
 H                  3.09040100   -3.72381000   -0.97283400
 C                 -3.13298800   -0.90392100   -1.20990100
 C                 -4.18545600   -0.50604900   -0.36926000
 C                 -2.83703000   -0.24070900   -2.41110700
 C                 -4.86549400    0.66539400   -0.69044500
 C                 -3.52838900    0.94113000   -2.69441800
 C                 -4.53816300    1.39335300   -1.84427400
 H                 -5.65901700    1.01313600   -0.03498300
 H                 -3.28883400    1.48829500   -3.60170500
 Cl                -2.63935800   -2.82730400   -1.20224400
 N                 -0.64092000    0.81437400   -0.04382800
 N                  0.68414700   -1.41890300   -0.56674000
 H                 -2.08814500   -0.63387400   -3.09106300
 H                 -5.08763200    2.29726000   -2.08792000
 H                 -4.42216500   -1.07552700    0.52156300
 C                  1.25936500    4.69261200    0.35618300
 C                  5.01294100   -1.70470300   -0.44789000
 C                  2.16807800    4.64020100    1.60419700
 H                  1.57730000    4.47174400    2.51200700
 H                  2.91110400    3.83842200    1.52811100
 H                  2.70408300    5.58948200    1.71578600
 C                  2.11987900    4.95569500   -0.89826000
 H                  2.90979600    4.20746900   -1.02150300
 H                  1.50422200    4.95385800   -1.80488500
 H                  2.60135800    5.93641800   -0.81448000
 C                  0.26040900    5.84873300    0.51482500
 H                 -0.39824600    5.93608800   -0.35654900
 H                 -0.36132400    5.73241400    1.40953400
 H                  0.80863900    6.79148700    0.61329400
 C                  5.50270500   -1.22892200    0.93685900
 H                  5.20567900   -0.19572500    1.14556800
 H                  5.10562400   -1.86673500    1.73473600
 H                  6.59673000   -1.27557000    0.97642900
 C                  5.56471700   -0.76580600   -1.54422700
 H                  5.23879300   -1.09234200   -2.53828400
 H                  5.22834200    0.26660100   -1.39925100
 H                  6.66047300   -0.77239600   -1.52456600
 C                  5.54359000   -3.12478100   -0.69210500
 H                  5.17601500   -3.83088900    0.06115200
 H                  5.26517900   -3.49934200   -1.68325200
 H                  6.63719500   -3.11812000   -0.63639900
 O                 -1.91103700   -1.47375800    1.61541900
 C                 -1.93121800   -0.42017200    2.61208900
 C                 -2.00933700   -1.15668400    3.94081900
 C                 -1.11461600   -2.37536000    3.67122800
 C                 -1.44295400   -2.71877100    2.21805000
 H                 -1.01159200    0.17048700    2.52915100
 H                 -3.03974800   -1.47147800    4.14081700
 H                 -1.66235200   -0.54255800    4.77614600
 H                 -1.31447500   -3.21415000    4.34295800
 H                 -0.05915500   -2.09818400    3.76910300
 H                 -2.25581100   -3.44550200    2.13039800
 H                 -0.57980900   -3.07638500    1.65108700
 H                 -2.79006000    0.21753600    2.39185700

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

Ni 0
SDD


