TITLE CH3S_m, MP2/6-31G* geometry CHARGE -1 PWFTOL 0.000000000001 ANGSTROM ATOMS C 6 -0.000201 -1.117799 0.000000 LIBRARY CscG2ae END S 16 0.000129 0.707799 0.000000 LIBRARY SscG2ae END H 1 1.015201 -1.539549 0.000000 LIBRARY HscG2ae END H 1 -0.508034 -1.539221 -0.879433 LIBRARY HscG2ae END H 1 -0.508034 -1.539221 0.879433 LIBRARY HscG2ae END END DFT KOHNSHAM EM LEBEDEV VFOCK OFF MOBASIS OFF functional QUAD 1 END START FINISH