------------------------------------------------------------- ----------------------- !PROPERTIES! ------------------------ ------------------------------------------------------------- # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 1 prop. index: 1 SCF Energy: -75.9593403108 # ----------------------------------------------------------- $ Mayer_Pop description: The Mayer population analysis geom. index: 1 prop. index: 1 Number of atoms : 3 Threshold for printing : 0.1000000 Number of bond orders printed : 2 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 8.3762 8.0000 -0.3762 1.9755 1.9755 0.0000 1 0 0.8119 1.0000 0.1881 0.9955 0.9955 0.0000 2 0 0.8119 1.0000 0.1881 0.9955 0.9955 0.0000 Bond orders larger than 0.1000000 Atom A A.N. of A Atom B A.N. of B Bond order 0 8 1 1 0.987759 0 8 2 1 0.987759 # ----------------------------------------------------------- $ Calculation_Info description: Details of the calculation geom. index: 1 prop. index: 1 Multiplicity: 1 Charge: 0 number of atoms: 3 number of electrons: 0 number of frozen core electrons: 1 number of correlated electrons: 0 number of basis functions: 24 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 -75.959340 # ----------------------------------------------------------- $ SCF_Electric_Properties description: The SCF Calculated Electric Properties geom. index: 1 prop. index: 1 Filename : water.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) : 2.0663889879 Electronic Contribution: 0 0 0.000000 1 -0.000000 2 0.119114 Nuclear Contribution: 0 0 0.000000 1 0.000000 2 -0.932077 Total Dipole moment: 0 0 0.000000 1 -0.000000 2 -0.812963 # ------------------------------------------------------------- ----------------------- !GEOMETRIES! ------------------------ # ------------------------------------------------------------- ------------------------ !GEOMETRY! ------------------------- Number of atoms: 3 Geometry Index: 1 Coordinates: 0 O 0.000000000000 0.000000000000 0.062600000000 1 H -0.792000000000 0.000000000000 -0.497300000000 2 H 0.792000000000 0.000000000000 -0.497300000000