%nprocshared=1
%mem=1000MB
%chk=THFrad
#p SCRF(SMD,Solvent=TetraHydroFuran) 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                 -1.24722000   -0.70316900    0.08386900
 O                  0.10174200   -0.69340000   -0.43563800
 C                  0.60453000    0.57802300   -0.27297400
 C                 -0.47918200    1.56038500    0.07988100
 C                 -1.76070900    0.72121600   -0.13708100
 H                 -1.80208700   -1.47616200   -0.45435600
 H                 -1.22033300   -0.96284000    1.15191900
 H                  1.46881700    0.78697400   -0.89743500
 H                 -0.40745000    1.88985200    1.12873600
 H                 -0.45368500    2.46651100   -0.53792000
 H                 -2.57654100    0.98252500    0.54294400
 H                 -2.11662300    0.83286300   -1.16731300

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

