------------------------------------------------------------- ----------------------- !PROPERTIES! ------------------------ ------------------------------------------------------------- # ----------------------------------------------------------- $ PAL_Flags description: The PAL Flags geom. index: 1 prop. index: 1 Diskflag: 2 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 1 prop. index: 1 SCF Energy: -157.1741794911 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 1 prop. index: 1 Number of Alpha Electrons 16.0000419715 Number of Beta Electrons 16.0000419715 Total number of Electrons 32.0000839431 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7580190485 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1741794911 # ----------------------------------------------------------- $ Mayer_Pop description: The Mayer population analysis geom. index: 1 prop. index: 1 Number of atoms : 12 Threshold for printing : 0.1000000 Number of bond orders printed : 11 NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 0 6.5210 6.0000 -0.5210 3.8673 3.8673 0.0000 1 0 0.8320 1.0000 0.1680 0.9291 0.9291 0.0000 2 0 0.8353 1.0000 0.1647 0.9374 0.9374 0.0000 3 0 0.8320 1.0000 0.1680 0.9291 0.9291 -0.0000 4 0 6.1179 6.0000 -0.1179 3.9313 3.9313 0.0000 5 0 0.8618 1.0000 0.1382 0.9426 0.9426 -0.0000 6 0 6.1179 6.0000 -0.1179 3.9312 3.9312 0.0000 7 0 0.8618 1.0000 0.1382 0.9426 0.9426 0.0000 8 0 6.5210 6.0000 -0.5210 3.8673 3.8673 0.0000 9 0 0.8320 1.0000 0.1680 0.9291 0.9291 0.0000 10 0 0.8320 1.0000 0.1680 0.9291 0.9291 0.0000 11 0 0.8353 1.0000 0.1647 0.9374 0.9374 0.0000 Bond orders larger than 0.1000000 Atom A A.N. of A Atom B A.N. of B Bond order 0 6 1 1 0.945091 0 6 2 1 0.955336 0 6 3 1 0.945110 0 6 4 6 1.009945 4 6 5 1 0.938583 4 6 6 6 1.982118 6 6 7 1 0.938585 6 6 8 6 1.009963 8 6 9 1 0.945091 8 6 10 1 0.945101 8 6 11 1 0.955336 # ----------------------------------------------------------- $ Calculation_Info description: Details of the calculation geom. index: 1 prop. index: 1 Multiplicity: 1 Charge: 0 number of atoms: 12 number of electrons: 0 number of frozen core electrons: 1 number of correlated electrons: 0 number of basis functions: 72 number of aux C basis functions: 0 number of aux J basis functions: 284 number of aux JK basis functions: 0 number of aux CABS basis functions: 0 Total Energy -157.174179 # ----------------------------------------------------------- $ SCF_Electric_Properties description: The SCF Calculated Electric Properties geom. index: 1 prop. index: 1 Filename : buthen.scfp Do Dipole Moment Calculation : true Do Quadrupole Moment Calculation : false Do Polarizability Calculation : false ** Dipole moment part of electric properties ** Magnitude of dipole moment (Debye) : 0.0001553093 Electronic Contribution: 0 0 -0.000214 1 0.000047 2 -0.000054 Nuclear Contribution: 0 0 0.000194 1 -0.000020 2 0.000104 Total Dipole moment: 0 0 -0.000020 1 0.000027 2 0.000051 # ------------------------------------------------------------- ----------------------- !GEOMETRIES! ------------------------ # ------------------------------------------------------------- ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 1 Coordinates: 0 C 1.960202000000 0.078050000000 -0.000043000000 1 H 2.493898000000 -0.289698000000 0.876086000000 2 H 2.021499000000 1.163491000000 -0.000828000000 3 H 2.494421000000 -0.291208000000 -0.875233000000 4 C 0.530758000000 -0.393439000000 0.000060000000 5 H 0.387212000000 -1.466510000000 -0.000049000000 6 C -0.530832000000 0.393429000000 -0.000003000000 7 H -0.387355000000 1.466495000000 0.000044000000 8 C -1.960158000000 -0.078037000000 -0.000031000000 9 H -2.493922000000 0.290221000000 0.875829000000 10 H -2.494218000000 0.290673000000 -0.875561000000 11 H -2.021354000000 -1.163483000000 -0.000192000000