%nprocshared=16 %mem=84600MB %NoSave %Chk=/var/tmp/pbs.4744644.cx1b/chk.chk %rwf=/var/tmp/pbs.4744644.cx1b/rwf # uTPSSH/Def2TZVPP integral=(acc2e=12,grid=ultrafine) opt scf(vshift=400) Title Card Required 0 6 C 1.38609153 2.21158152 0.00000000 C -0.02755669 2.66928362 0.00000000 N -0.95477562 1.83823969 0.00000000 N 1.68687581 0.99507066 0.00000000 Fe -0.08765312 -0.30326514 0.00000000 Cl 0.68078843 -2.45034385 0.00000000 Cl -0.74288636 -0.26944825 -2.20242620 Cl -0.74288636 -0.26944825 2.20242620 H 2.12963856 2.98825055 0.00000000 H -0.18163912 3.73783990 0.00000000 H -1.90378401 2.15349013 0.00000000 H 2.64358808 0.70403560 0.00000000