TITLE n-octane, MP2/6-31G* geometry PWFTOL 0.000000000001 ANGSTROM ATOMS C 6 0.762784 0.000000 0.000000 LIBRARY CscG2ae END C 6 -0.762784 0.000000 0.000000 LIBRARY CscG2ae END C 6 1.364808 1.401523 0.000000 LIBRARY CscG2ae END C 6 -1.364808 -1.401523 0.000000 LIBRARY CscG2ae END C 6 2.890106 1.403278 0.000000 LIBRARY CscG2ae END C 6 -2.890106 -1.403278 0.000000 LIBRARY CscG2ae END C 6 3.479568 2.809503 0.000000 LIBRARY CscG2ae END C 6 -3.479568 -2.809503 0.000000 LIBRARY CscG2ae END H 1 1.125231 -0.550331 0.878504 LIBRARY HscG2ae END H 1 1.125231 -0.550331 -0.878504 LIBRARY HscG2ae END H 1 -1.125231 0.550331 0.878504 LIBRARY HscG2ae END H 1 -1.125231 0.550331 -0.878504 LIBRARY HscG2ae END H 1 1.002510 1.952202 0.878445 LIBRARY HscG2ae END H 1 1.002510 1.952202 -0.878445 LIBRARY HscG2ae END H 1 -1.002510 -1.952202 0.878445 LIBRARY HscG2ae END H 1 -1.002510 -1.952202 -0.878445 LIBRARY HscG2ae END H 1 3.250411 0.852673 -0.877660 LIBRARY HscG2ae END H 1 3.250411 0.852673 0.877660 LIBRARY HscG2ae END H 1 -3.250411 -0.852673 -0.877660 LIBRARY HscG2ae END H 1 -3.250411 -0.852673 0.877660 LIBRARY HscG2ae END H 1 3.155643 3.367484 0.883646 LIBRARY HscG2ae END H 1 3.155643 3.367484 -0.883646 LIBRARY HscG2ae END H 1 -3.155643 -3.367484 0.883646 LIBRARY HscG2ae END H 1 -3.155643 -3.367484 -0.883646 LIBRARY HscG2ae END H 1 4.573016 2.786389 0.000000 LIBRARY HscG2ae END H 1 -4.573016 -2.786389 0.000000 LIBRARY HscG2ae END END DFT KOHNSHAM EM LEBEDEV VFOCK OFF MOBASIS OFF functional QUAD 1 END START FINISH