------------------------------------------------------------- ----------------------- !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: -157.1767024329 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 1 prop. index: 1 Number of Alpha Electrons 16.0000419770 Number of Beta Electrons 16.0000419770 Total number of Electrons 32.0000839539 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7352219554 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1767024329 # ----------------------------------------------------------- $ 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: 714 Surface Area: 414.7421213656 Dielectric Energy: -0.0022238715 # ----------------------------------------------------------- $ 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 6.5370 6.0000 -0.5370 3.8561 3.8561 -0.0000 1 0 0.8247 1.0000 0.1753 0.9285 0.9285 0.0000 2 0 0.8271 1.0000 0.1729 0.9355 0.9355 0.0000 3 0 0.8247 1.0000 0.1753 0.9285 0.9285 -0.0000 4 0 6.1411 6.0000 -0.1411 3.9138 3.9138 0.0000 5 0 0.8455 1.0000 0.1545 0.9399 0.9399 0.0000 6 0 6.1411 6.0000 -0.1411 3.9138 3.9138 0.0000 7 0 0.8455 1.0000 0.1545 0.9399 0.9399 -0.0000 8 0 6.5370 6.0000 -0.5370 3.8561 3.8561 -0.0000 9 0 0.8247 1.0000 0.1753 0.9285 0.9285 0.0000 10 0 0.8247 1.0000 0.1753 0.9285 0.9285 0.0000 11 0 0.8271 1.0000 0.1729 0.9355 0.9355 -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 0.942156 0 6 2 1 0.952434 0 6 3 1 0.942165 0 6 4 6 1.008666 4 6 5 1 0.936033 4 6 6 6 1.968515 6 6 7 1 0.936034 6 6 8 6 1.008666 8 6 9 1 0.942158 8 6 10 1 0.942162 8 6 11 1 0.952434 # ----------------------------------------------------------- $ 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 -157.176702 # ----------------------------------------------------------- $ 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) : 0.0000537349 Electronic Contribution: 0 0 -0.000002 1 0.000003 2 -0.000022 Nuclear Contribution: 0 0 0.000002 1 -0.000003 2 0.000043 Total Dipole moment: 0 0 -0.000000 1 0.000000 2 0.000021 # ------------------------------------------------------------- ----------------------- !GEOMETRIES! ------------------------ # ------------------------------------------------------------- ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 1 Coordinates: 0 C -1.960720000000 -0.079245000000 0.000000000000 1 H -2.500706000000 0.290014000000 0.882484000000 2 H -2.018945000000 -1.174085000000 -0.000553000000 3 H -2.500999000000 0.290936000000 -0.881912000000 4 C -0.535992000000 0.395999000000 0.000021000000 5 H -0.389679000000 1.478877000000 0.000084000000 6 C 0.535991000000 -0.395997000000 -0.000034000000 7 H 0.389676000000 -1.478874000000 -0.000135000000 8 C 1.960720000000 0.079243000000 0.000007000000 9 H 2.500796000000 -0.290414000000 0.882267000000 10 H 2.500908000000 -0.290541000000 -0.882130000000 11 H 2.018949000000 1.174083000000 -0.000063000000