test_basis: 6-31G* test_method: HFS gradient: yes test_molecule: h2 lih beh2 b2h6 nh3 ch4 c2h4 c2h2 h2o hf nah mgh2 alh sih2 ph3 h2s hcl test_molecule_symmetry: auto auto auto auto auto auto auto auto auto auto c2v d2h c2v c2v cs c2v c2v test_molecule_docc: - - - - - - - - - - - - - 5,0,1,2 - - - test_grid: default ultrafine restart: no checkpoint: no label: dft set test series h2: H 0.0000000000 0.0000000000 0.3649837261 H 0.0000000000 0.0000000000 -0.3649837261 lih: Li 0.0000000000 0.0000000000 0.2936148994 H 0.0000000000 0.0000000000 -1.3419237162 beh2: Be 0.0000000000 0.0000000000 0.0000000000 H 0.0000000000 0.0000000000 1.3342153178 H 0.0000000000 0.0000000000 -1.3342153178 b2h6: H 1.0369050385 0.0000000000 1.4625096424 H -1.0369050385 -0.0000000000 1.4625096424 B 0.0000000000 -0.0000000000 0.8890284659 H -0.0000000000 0.9696027632 0.0000000000 H -0.0000000000 -0.9696027632 0.0000000000 B 0.0000000000 -0.0000000000 -0.8890284659 H 1.0369050385 0.0000000000 -1.4625096424 H -1.0369050385 0.0000000000 -1.4625096424 nh3: N -0.0034916912 0.0850981908 0.0000000000 H -0.4697337384 -0.2845917194 0.8068357296 H -0.4697337384 -0.2845917194 -0.8068357296 H 0.9276944781 -0.2863720340 -0.0000000000 ch4: C 0.0000000000 0.0000000000 0.0000000000 H 0.0000000000 -0.8847967232 -0.6256580847 H 0.0000000000 0.8847967232 -0.6256580847 H -0.8847967232 0.0000000000 0.6256580847 H 0.8847967232 0.0000000000 0.6256580847 c2h4: C 0.0000000000 0.0000000000 0.6584663935 C 0.0000000000 0.0000000000 -0.6584663935 H 0.9143341544 0.0000000000 -1.2257013122 H -0.9143341544 0.0000000000 -1.2257013122 H 0.9143341544 0.0000000000 1.2257013122 H -0.9143341544 0.0000000000 1.2257013122 c2h2: H 0.0000000000 0.0000000000 1.6496819172 C 0.0000000000 0.0000000000 0.5927241884 C 0.0000000000 0.0000000000 -0.5927241884 H 0.0000000000 0.0000000000 -1.6496819172 h2o: O -0.0643722169 0.0000000000 0.0000000000 H 0.5089952746 0.0000000000 0.7540982555 H 0.5089952746 0.0000000000 -0.7540982555 hf: H 0.0000000000 0.0000000000 0.9051021455 F 0.0000000000 0.0000000000 -0.0058532739 nah: Na 0 0 0.9571 H 0 0 -0.9571 mgh2: Mg 0.00 0.00 0.00000 H 0.00 0.00 1.71781 H 0.00 0.00 -1.71781 alh: Al 0.00 0.00 -0.001118 H 0.00 0.00 1.651118 sih2: Si 0.00 0.0000 0.02361 H 0.00 -1.0971 -1.01181 H 0.00 1.0971 -1.01181 ph3: P -0.0041 0.5472 0.0000 H -0.6045 -0.1814 1.0377 H -0.6045 -0.1814 -1.0377 H 1.1930 -0.1844 0.0000 h2s: S 0.0000 0.0000 0.6043 H 0.9730 0.0000 -0.2971 H -0.9730 0.0000 -0.2971 hcl: H 0.0000 0.0000 0.6331 Cl 0.0000 0.0000 -0.6331