TITLE cyanogen, MP2/6-31G* geometry PWFTOL 0.000000000001 ANGSTROM ATOMS N 7 .000000 .000000 1.875875 LIBRARY NscG2ae END C 6 .000000 .000000 .690573 LIBRARY CscG2ae END C 6 .000000 .000000 -.690573 LIBRARY CscG2ae END N 7 .000000 .000000 -1.875875 LIBRARY NscG2ae END END MULTIPLICITY 1 NOOCCAV MAXIT 200 DFT KOHNSHAM EM LEBEDEV VFOCK OFF MOBASIS OFF functional QUAD 1 END START FINISH