------------------------------------------------------------- ----------------------- !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: -157.1750871691 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 1 prop. index: 1 Number of Alpha Electrons 16.0000454098 Number of Beta Electrons 16.0000454098 Total number of Electrons 32.0000908196 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7368106463 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1750871691 # ----------------------------------------------------------- $ Solvation_Details description: Details concerning solvation geom. index: 1 prop. index: 1 Epsilon: 80.4000000000 Refrac: 1.3300000000 RSolv: 1.3000000000 Surface Type: 2 Number of Points: 698 Surface Area: 413.3814715293 Dielectric Energy: -0.0023298040 # ----------------------------------------------------------- $ 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 6.5388 6.0000 -0.5388 3.8501 3.8501 -0.0000 1 0 0.8225 1.0000 0.1775 0.9285 0.9285 -0.0000 2 0 0.8261 1.0000 0.1739 0.9368 0.9368 -0.0000 3 0 0.8225 1.0000 0.1775 0.9285 0.9285 -0.0000 4 0 6.1479 6.0000 -0.1479 3.9230 3.9230 -0.0000 5 0 0.8423 1.0000 0.1577 0.9364 0.9364 -0.0000 6 0 6.1479 6.0000 -0.1479 3.9230 3.9230 -0.0000 7 0 0.8423 1.0000 0.1577 0.9364 0.9364 -0.0000 8 0 6.5388 6.0000 -0.5388 3.8502 3.8502 -0.0000 9 0 0.8225 1.0000 0.1775 0.9285 0.9285 0.0000 10 0 0.8225 1.0000 0.1775 0.9285 0.9285 -0.0000 11 0 0.8261 1.0000 0.1739 0.9368 0.9368 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 0.941978 0 6 2 1 0.945131 0 6 3 1 0.941975 0 6 4 6 1.014452 4 6 5 1 0.936720 4 6 6 6 1.973873 6 6 7 1 0.936720 6 6 8 6 1.014452 8 6 9 1 0.941977 8 6 10 1 0.941977 8 6 11 1 0.945131 # ----------------------------------------------------------- $ 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 -157.175087 # ----------------------------------------------------------- $ 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) : 0.2147208563 Electronic Contribution: 0 0 -0.000000 1 1.743844 2 -0.000010 Nuclear Contribution: 0 0 -0.000002 1 -1.828320 2 0.000018 Total Dipole moment: 0 0 -0.000002 1 -0.084476 2 0.000008 # ------------------------------------------------------------- ----------------------- !GEOMETRIES! ------------------------ # ------------------------------------------------------------- ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 1 Coordinates: 0 C 1.588317000000 -0.522851000000 0.000009000000 1 H 2.243567000000 -0.504620000000 -0.881452000000 2 H 1.054038000000 -1.477958000000 -0.000116000000 3 H 2.243387000000 -0.504748000000 0.881607000000 4 C 0.667822000000 0.665094000000 0.000002000000 5 H 1.170022000000 1.633863000000 0.000011000000 6 C -0.667822000000 0.665095000000 -0.000005000000 7 H -1.170022000000 1.633863000000 -0.000008000000 8 C -1.588316000000 -0.522851000000 -0.000009000000 9 H -2.243485000000 -0.504680000000 0.881515000000 10 H -2.243470000000 -0.504689000000 -0.881544000000 11 H -1.054037000000 -1.477958000000 0.000003000000