%chk=sn2_ts_opt.chk %nprocshared=25 %mem=100GB #P B3LYP/def2TZVP Opt=(TS,CalcFC,NoEigenTest) SN2 transition state search -1 1 H -1.91051 -1.20940 0.64919 H -1.91051 -0.61336 -0.99331 H -1.91051 0.51106 0.34413 C -1.55384 -0.43723 0.00000 Cl +0.64616 -0.43723 0.00000 Br -3.75384 -0.43723 0.00000