%nprocshared=20 %mem=84600MB %NoSave %Chk=/var/tmp/pbs.2585141.pbs/chk.chk %rwf=/var/tmp/pbs.2585141.pbs/rwf # opt=(calcfc,ts,noeigentest,cartesian,recalcfc=3) freq wb97xd scrf=(cpcm,solvent=water) def2tzvpp Title Card Required 0 1 Al 2.19306200 0.05068700 0.15073900 Cl 3.62751500 -0.23029200 -1.38397300 Cl 2.24126600 -1.42371900 1.66748800 Cl 1.95453200 2.05354500 0.77928500 Cl 0.26835300 -0.40172900 -1.16670700 C -1.12448700 -0.11208400 0.04528200 N -1.08139700 0.00545100 1.20915500 C -3.20763800 -1.26688200 -0.66833100 C -2.56181200 -0.07346100 -1.12838000 C -3.12573900 1.19486400 -0.77382300 C -4.06158600 1.25939400 0.21642600 C -4.52737900 0.07246600 0.79314500 C -4.14632100 -1.18514300 0.32171000 H -2.88188800 -2.22018800 -1.05941600 H -2.06546200 -0.12722200 -2.08672400 H -2.73852900 2.08712300 -1.24319200 H -4.44674100 2.20901400 0.55623700 H -5.24436700 0.13185200 1.60106200 H -4.59157600 -2.07529300 0.73858400