%nprocshared=4
%mem=3000MB
%chk=TS_H_abstraction_Hexane
#p SCRF(SMD,Solvent=n-hexane) 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                  0.55681800   -0.96172200    0.05857600
 C                  1.92526500   -0.67751400    0.15994000
 C                  2.49884800    0.16891700   -0.77780100
 C                  1.76974000    0.74242900   -1.80926800
 C                  0.40163500    0.45395200   -1.90396200
 C                 -0.20007000   -0.39613100   -0.97151900
 H                  0.08461400   -1.62301700    0.78183600
 H                  2.51910700   -1.11513500    0.95975500
 H                  2.24418000    1.40278500   -2.53235200
 H                 -0.19135800    0.89186500   -2.70395800
 H                 -1.26129000   -0.61873800   -1.04778100
 C                  5.15691000    0.66655100   -0.54524300
 H                  5.39731900    1.24462000   -1.44718000
 H                  3.92261800    0.45474300   -0.67194100
 C                  5.82140000   -0.70265900   -0.55585400
 H                  5.48939900   -1.27445800    0.32354600
 H                  5.47745400   -1.26359200   -1.43635800
 C                  7.35937700   -0.65076200   -0.56795900
 H                  7.71936500   -0.12366500    0.32654300
 H                  7.69465200   -0.05641300   -1.43097500
 C                  8.00628800   -2.04019400   -0.62570700
 H                  7.65072900   -2.56801500   -1.52205000
 H                  7.66481200   -2.63414000    0.23423000
 C                  9.53651900   -1.98552100   -0.63559200
 H                  9.92103100   -1.49168100    0.26597300
 H                  9.90679100   -1.42357600   -1.50253200
 H                  9.97536600   -2.98950200   -0.67811700
 C                  5.31896300    1.48871800    0.72097900
 H                  5.00364400    0.91841000    1.60424500
 H                  6.36411000    1.78915300    0.87951600
 H                  4.71734900    2.40425700    0.68133600

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

