TITLE H3S_p, MP2/6-31G* geometry CHARGE +1 PWFTOL 0.000000000001 ANGSTROM ATOMS S 16 0.000000 0.000000 0.000000 LIBRARY SscG2ae END H 1 1.156354 0.000000 -0.690774 LIBRARY HscG2ae END H 1 -0.578177 -1.001432 -0.690774 LIBRARY HscG2ae END H 1 -0.578177 1.001432 -0.690774 LIBRARY HscG2ae END END DFT KOHNSHAM EM LEBEDEV VFOCK OFF MOBASIS OFF functional QUAD 1 END START FINISH