memory 2 GB molecule { 0 1 C 1.741722 -1.200108 -0.733703 C 1.723351 -1.235440 0.673033 C 1.741208 -0.034341 1.406196 C 1.720430 1.201594 0.733472 C 1.738484 1.236058 -0.673301 C 1.720301 0.035400 -1.407211 H 1.811924 -2.125930 -1.299462 H 1.810840 -2.187236 1.191603 H 1.810814 -0.061176 2.490913 H 1.805598 2.126733 1.298598 H 1.806257 2.188975 -1.192470 H 1.805027 0.062415 -2.491005 -- 2 1 Ba -1.306490 -0.000406 0.000195 } basis { assign def2-tzvppd assign Ba mydef2-tzvppd [mydef2-tzvppd] cartesian **** Ba 0 S 2 1.00 6.0000000000 -0.56587174838 4.9822082226 0.97514768535 S 1 1.00 2.1451943914 1.0000000000 S 1 1.00 0.41486174100 1.0000000000 S 1 1.00 0.19214757016 1.0000000000 S 1 1.00 0.48465890337E-01 1.0000000000 S 1 1.00 0.20138298948E-01 1.0000000000 P 4 1.00 5.5000000000 -0.44586312998 4.9017938336 0.67755479813 2.6142685062 -0.46010554954 0.47903394983 0.68749608021 P 1 1.00 0.19415138747 1.0000000000 P 1 1.00 0.34917622027E-01 1.0000000000 P 1 1.00 0.16320065666E-01 1.0000000000 D 3 1.00 0.96631500000 -0.90893800000 0.89382800000 0.94724000000 0.27319500000 0.32205700000 D 1 1.00 0.10389100000 1.0000000000 D 1 1.00 0.35578000000E-01 1.0000000000 F 4 1.00 10.00 0.073 3.20 0.210 1.00 0.350 0.32 0.360 **** BA 0 BA-ECP 3 46 f-ul potential 1 2 3.5894650 -33.4731740 s-ul potential 3 2 9.5269860 427.8458160 2 4.4875100 204.4175300 2 3.5894650 33.4731740 p-ul potential 3 2 8.3159300 293.6058640 2 4.2922170 294.1933160 2 3.5894650 33.4731740 d-ul potential 3 2 5.9161080 112.5504020 2 2.8748420 181.7826210 2 3.5894650 33.4731740 **** } set scf guess read energy('sapt0')