------------------------------------------------------------- ----------------------- !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: -156.1091739953 # ----------------------------------------------------------- $ 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: 413.0394579726 Dielectric Energy: -0.0022581915 # ----------------------------------------------------------- $ 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 6.5445 6.0000 -0.5445 3.8090 3.8090 -0.0000 1 0 0.8194 1.0000 0.1806 0.9213 0.9213 0.0000 2 0 0.8142 1.0000 0.1858 0.9259 0.9259 -0.0000 3 0 0.8194 1.0000 0.1806 0.9213 0.9213 -0.0000 4 0 6.1892 6.0000 -0.1892 3.8345 3.8345 0.0000 5 0 0.8134 1.0000 0.1866 0.9278 0.9278 -0.0000 6 0 6.1892 6.0000 -0.1892 3.8345 3.8345 0.0000 7 0 0.8134 1.0000 0.1866 0.9278 0.9278 0.0000 8 0 6.5445 6.0000 -0.5445 3.8090 3.8090 -0.0000 9 0 0.8194 1.0000 0.1806 0.9213 0.9213 -0.0000 10 0 0.8194 1.0000 0.1806 0.9213 0.9213 -0.0000 11 0 0.8142 1.0000 0.1858 0.9259 0.9259 -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 0.947548 0 6 2 1 0.952008 0 6 3 1 0.947545 0 6 4 6 0.979044 4 6 5 1 0.947882 4 6 6 6 1.958545 6 6 7 1 0.947882 6 6 8 6 0.979044 8 6 9 1 0.947547 8 6 10 1 0.947547 8 6 11 1 0.952007 # ----------------------------------------------------------- $ 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: 0 number of aux JK basis functions: 0 number of aux CABS basis functions: 0 Total Energy -156.109174 # ----------------------------------------------------------- $ 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) : 0.1914558942 Electronic Contribution: 0 0 0.000008 1 1.719620 2 0.000001 Nuclear Contribution: 0 0 -0.000006 1 -1.794943 2 -0.000005 Total Dipole moment: 0 0 0.000002 1 -0.075323 2 -0.000003 # ------------------------------------------------------------- ----------------------- !GEOMETRIES! ------------------------ # ------------------------------------------------------------- ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 1 Coordinates: 0 C 1.596841000000 -0.520708000000 -0.000005000000 1 H 2.245760000000 -0.493487000000 -0.875071000000 2 H 1.078517000000 -1.473420000000 -0.000173000000 3 H 2.245541000000 -0.493668000000 0.875231000000 4 C 0.661984000000 0.660354000000 0.000005000000 5 H 1.155684000000 1.622688000000 0.000032000000 6 C -0.661984000000 0.660356000000 -0.000002000000 7 H -1.155676000000 1.622696000000 -0.000045000000 8 C -1.596840000000 -0.520708000000 0.000002000000 9 H -2.245679000000 -0.493553000000 0.875133000000 10 H -2.245632000000 -0.493601000000 -0.875165000000 11 H -1.078520000000 -1.473420000000 0.000052000000