# Ethylbenzene in-plane Cs conformation # DF-CCSD(T) via DF-OCC at MP2/aug-cc-pVTZ minimum memory 36000 mb molecule ethbz_cp { 0 1 C 0.0436113252 0.0000000000 0.0200477371 C 0.0532096005 0.0000000000 1.5304128389 C 1.2314156680 0.0000000000 2.2799457977 C -1.1667651318 0.0000000000 2.2176785752 C 1.1929571595 0.0000000000 3.6756901794 C -1.2125659342 0.0000000000 3.6084203558 C -0.0274814691 0.0000000000 4.3447660680 H 2.1910864013 0.0000000000 1.7802881338 H -2.0914596318 0.0000000000 1.6506364224 H 2.1188105953 0.0000000000 4.2368282950 H -2.1683367274 0.0000000000 4.1167202942 H -0.0568802762 0.0000000000 5.4264512399 C 1.4144302583 0.0000000000 -0.6404515700 H 1.3113533902 0.0000000000 -1.7247935322 H 1.9893160196 0.8823320768 -0.3592799817 H 1.9893160196 -0.8823320768 -0.3592799817 H -0.5215319134 -0.8723146965 -0.3186417316 H -0.5215319134 0.8723146965 -0.3186417316 } set globals { basis aug-cc-pVTZ freeze_core true cc_type df qc_module occ } set scf { scf_type df df_fitting_condition 1.0e-13 e_convergence 1e-9 d_convergence 1e-9 } set dfocc { wfn_type DF-CCSD(T) orb_opt false e_convergence 1e-7 r_convergence 1e-6 } energy('ccsd(t)')