TITLE methylcyanide, MP2/6-31G* geometry PWFTOL 0.000000000001 ANGSTROM ATOMS C 6 .000000 .000000 -1.186930 LIBRARY CscG2ae END C 6 .000000 .000000 .273874 LIBRARY CscG2ae END N 7 .000000 .000000 1.452206 LIBRARY NscG2ae END H 1 .000000 1.024986 -1.562370 LIBRARY HscG2ae END H 1 .887664 -.512493 -1.562370 LIBRARY HscG2ae END H 1 -.887664 -.512493 -1.562370 LIBRARY HscG2ae END END MULTIPLICITY 1 DFT KOHNSHAM EM LEBEDEV VFOCK OFF MOBASIS OFF functional QUAD 1 END START FINISH