memory 1500 mb basis mybas { assign 6-31+G** assign Fe lanl2dz } set { basis mybas reference uhf maxiter 200 print_trajectory_xyz_file True molden_write True writer_file_label FeEN } molecule { 0 1 Fe -1.79147 1.68548 -0.38498 N -2.25383 -0.11541 0.21469 C -1.01403 -0.80020 -0.17755 C 0.22913 0.10259 0.07070 H -1.06523 -1.03231 -1.26232 H -0.91853 -1.75728 0.37965 N 0.10786 1.35752 -0.67804 H 1.16097 -0.42121 -0.23019 H 0.28093 0.32462 1.15939 H 0.70443 2.09295 -0.23479 H -2.28412 -0.07537 1.25930 } optimize('m06-L')