test_basis: STO-2G STO-3G STO-3G* STO-6G 3-21G 3-21G* 3-21++G 3-21++G* 4-31G 6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G** 6-311G 6-311G* 6-311G** 6-311++G** cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z pc-0 pc-1 pc-2 pc-3 pc-4 pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug test_method: scf #test_calc: opt gradient: yes test_molecule: nah mgh2 alh sih2 ph3 h2s hcl ar test_molecule_symmetry: c2v d2h c2v c2v cs c2v c2v d2h test_molecule_docc: - - - 5,0,1,2 - - - - restart: no checkpoint: no label: basis set test series 2 nah: Na 0 0 0.90 H 0 0 -0.90 mgh2: Mg 0.00 0.00 0.00 H 0.00 0.00 1.63 H 0.00 0.00 -1.63 alh: Al 0.00 0.00 0.00 H 0.00 0.00 1.65 al2h6: H 1.4266912574 0.0000000000 1.9754060128 H -1.4266912574 0.0000000000 1.9754060128 Al 0.0000000000 0.0000000000 1.2786127653 H 0.0000000000 1.1522921575 0.0000000000 H 0.0000000000 -1.1522921575 0.0000000000 Al 0.0000000000 0.0000000000 -1.2786127653 H 1.4266912574 0.0000000000 -1.9754060128 H -1.4266912574 0.0000000000 -1.9754060128 sih2: Si 0.00 0.00 0.02 H 0.00 -1.10 -1.01 H 0.00 1.10 -1.01 si2h2: H 0.0000000000 0.0000000000 2.4523138425 Si 0.0000000000 0.0000000000 0.9986062335 Si 0.0000000000 0.0000000000 -0.9986062335 H 0.0000000000 0.0000000000 -2.4523138425 ph3: P -0.0030062008 0.4698128553 0.0000000000 H -0.6149106543 -0.1558454669 1.0546274364 H -0.6149106543 -0.1558454669 -1.0546274364 H 1.2128275196 -0.1581219416 0.0000000000 h2s: S 0.0000000000 0.0000000000 0.5802901601 H 0.9900398836 0.0000000000 -0.2851450800 H -0.9900398836 0.0000000000 -0.2851450800 hcl: H 0.0000000000 0.0000000000 0.6263305932 Cl 0.0000000000 0.0000000000 -0.6263305932 ar: Ar 0 0 0