%nprocshared=4 %mem=3000MB %chk=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 1 C 4.30635300 1.65426000 -0.70126800 H 4.96429200 2.26450200 -1.33697500 H 3.30432200 1.72035900 -1.14707800 C 4.77290600 0.19029800 -0.75004600 H 4.10385100 -0.42259700 -0.12725000 H 4.66001800 -0.18425700 -1.77768600 C 6.22335100 -0.03257900 -0.30206500 H 6.34756100 0.28332200 0.74293000 H 6.88905900 0.61119400 -0.89710500 C 6.67864400 -1.49139000 -0.43553600 H 6.56112500 -1.81377000 -1.48005700 H 6.01260300 -2.13369600 0.15855000 C 8.12800200 -1.71011000 0.00700500 H 8.26850600 -1.42712900 1.05812900 H 8.82056400 -1.10520200 -0.59220700 H 8.42765400 -2.75989700 -0.09717400 C 4.26433400 2.25193400 0.70936300 H 3.62672900 1.65261400 1.37246800 H 5.26111700 2.29885900 1.16216400 H 3.86304900 3.27239900 0.69494500 C H 0 6-311+G** ****