%nprocshared=4
%mem=3000MB
%chk=TS_H_abstraction_Toluene
#p SCRF(SMD,Solvent=Toluene) B3LYP/gen EmpiricalDispersion=GD3  nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full

Optts for OA of PhBr to NiP2 SN2 based on PhCl opt fwd 1

0 2
 C                  0.48657400   -0.67541400    0.05715700
 C                  1.87801500   -0.62389000    0.22491400
 C                  2.62063300    0.06446100   -0.72007300
 C                  2.06170500    0.70079100   -1.81565800
 C                  0.66967500    0.64194600   -1.97270200
 C                 -0.11121200   -0.04442600   -1.03795100
 H                 -0.12625600   -1.20779900    0.78132700
 H                  2.35048400   -1.11237100    1.07427100
 H                  2.68330000    1.23079800   -2.53388300
 H                  0.19919300    1.13087700   -2.82283500
 H                 -1.19007900   -0.08773700   -1.16298900
 C                  5.34497900    0.34502300   -0.68351400
 H                  4.12462700    0.17578200   -0.63411700
 H                  5.57819400    0.84416900    0.26109900
 H                  5.75058500   -0.67043500   -0.70122800
 C                  5.65257400    1.14709700   -1.89141800
 C                  5.63552400    2.55332100   -1.84745900
 C                  5.89697600    0.52463700   -3.12910900
 C                  5.86516100    3.30919600   -2.99612700
 H                  5.44017300    3.05209700   -0.90071900
 C                  6.12706200    1.27939000   -4.27842200
 H                  5.90665200   -0.56165800   -3.18358100
 C                  6.11232800    2.67569400   -4.21740000
 H                  5.85249700    4.39477700   -2.93889600
 H                  6.31910800    0.77746900   -5.22345500
 H                  6.29291200    3.26445000   -5.11287900

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

