------------------------------------------------------------- ----------------------- !PROPERTIES! ------------------------ ------------------------------------------------------------- # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 1 prop. index: 1 SCF Energy: -239.2493458431 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 1 prop. index: 1 Number of Alpha Electrons 14.0000062106 Number of Beta Electrons 14.0000062106 Total number of Electrons 28.0000124211 Exchange energy -21.1801103258 Correlation energy -1.1603449872 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3404553130 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2493458431 # ----------------------------------------------------------- $ Mayer_Pop description: The Mayer population analysis geom. index: 1 prop. index: 1 Number of atoms : 6 Threshold for printing : 0.1000000 Number of bond orders printed : 5 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 5.6273 6.0000 0.3727 3.9465 3.9465 0.0000 1 0 9.6325 9.0000 -0.6325 0.6015 0.6015 -0.0000 2 0 1.0358 1.0000 -0.0358 1.0186 1.0186 -0.0000 3 0 1.0360 1.0000 -0.0360 1.0183 1.0183 -0.0000 4 0 1.0358 1.0000 -0.0358 1.0186 1.0186 -0.0000 5 0 9.6327 9.0000 -0.6327 0.6012 0.6012 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 9 0.501664 0 6 2 1 0.981184 0 6 3 1 0.981212 0 6 4 1 0.981149 0 6 5 9 0.501290 # ----------------------------------------------------------- $ SCF_Electric_Properties description: The SCF Calculated Electric Properties geom. index: 1 prop. index: 1 Filename : irc.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) : 0.0056007013 Electronic Contribution: 0 0 0.001104 1 -0.004338 2 0.001251 Nuclear Contribution: 0 0 -0.001633 1 0.006146 2 -0.000108 Total Dipole moment: 0 0 -0.000529 1 0.001808 2 0.001143 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 2 prop. index: 1 SCF Energy: -239.2493458431 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 2 prop. index: 1 Number of Alpha Electrons 14.0000062106 Number of Beta Electrons 14.0000062106 Total number of Electrons 28.0000124211 Exchange energy -21.1801103258 Correlation energy -1.1603449872 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3404553130 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2493458431 # ----------------------------------------------------------- $ THERMOCHEMISTRY_Energies description: The Thermochemistry energies geom. index: 2 prop. index: 1 Temperature (Kelvin) : 298.1500000000 Pressure (atm) : 1.0000000000 Total Mass (AMU) : 53.0310000000 Spin Degeneracy : 1.0000000000 Electronic Energy (Hartree) : -239.2493458431 Translational Energy (Hartree) : 0.0014162714 Rotational Energy (Hartree) : 0.0014162714 Vibrational Energy (Hartree) : 0.0012260747 Number of frequencies : 18 Scaling Factor for frequencies : 1.0000000000 Vibrational frequencies : 0 0 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 -526.353506 7 332.910522 8 335.270896 9 361.360669 10 995.992939 11 997.089185 12 1126.961288 13 1308.126931 14 1311.183416 15 3086.619226 16 3289.671848 17 3301.797582 Zero Point Energy (Hartree) : 0.0374689877 Inner Energy (Hartree) : -239.2078182379 Enthalpy (Hartree) : -239.2068740288 Electronic entropy : 0.0000000000 Rotational entropy : 0.0106727620 Vibrational entropy : 0.0018550893 Translational entropy : 0.0106727620 Entropy : 0.0305007616 Gibbs Energy (Hartree) : -239.2373747904 Is Linear : false # ------------------------------------------------------------- ----------------------- !GEOMETRIES! ------------------------ # ------------------------------------------------------------- ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 1 Coordinates: 0 C -0.000374221451 0.000177794746 0.000208044506 1 F -0.003703884954 -0.003636406589 1.804519549572 2 H 1.078588693715 -0.119300677813 0.003699355341 3 H -0.434285715001 0.995401814928 -0.001097060582 4 H -0.644868274883 -0.873381308924 -0.002751655084 5 F 0.004643402573 0.000738783652 -1.804578233754 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 2 Coordinates: 0 C -0.000374221451 0.000177794746 0.000208044506 1 F -0.003703884954 -0.003636406589 1.804519549572 2 H 1.078588693715 -0.119300677813 0.003699355341 3 H -0.434285715001 0.995401814928 -0.001097060582 4 H -0.644868274883 -0.873381308924 -0.002751655084 5 F 0.004643402573 0.000738783652 -1.804578233754