------------------------------------------------------------- ----------------------- !PROPERTIES! ------------------------ ------------------------------------------------------------- # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 1 prop. index: 1 SCF Energy: -157.1712444261 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 1 prop. index: 1 Number of Alpha Electrons 16.0000452524 Number of Beta Electrons 16.0000452524 Total number of Electrons 32.0000905048 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7376600160 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1712444261 # ----------------------------------------------------------- $ Solvation_Details description: Details concerning solvation geom. index: 1 prop. index: 1 Epsilon: 78.3550000000 Refrac: 1.3328000000 RSolv: 1.3000000000 Surface Type: 2 Number of Points: 772 Surface Area: 375.5650519361 Dielectric Energy: -0.0036251332 # ----------------------------------------------------------- $ 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 6.5465 6.0000 -0.5465 3.8461 3.8461 0.0000 1 0 0.8192 1.0000 0.1808 0.9277 0.9277 0.0000 2 0 0.8212 1.0000 0.1788 0.9352 0.9352 0.0000 3 0 0.8192 1.0000 0.1808 0.9277 0.9277 0.0000 4 0 6.1575 6.0000 -0.1575 3.9183 3.9183 0.0000 5 0 0.8364 1.0000 0.1636 0.9348 0.9348 -0.0000 6 0 6.1575 6.0000 -0.1575 3.9183 3.9183 -0.0000 7 0 0.8364 1.0000 0.1636 0.9348 0.9348 0.0000 8 0 6.5465 6.0000 -0.5465 3.8461 3.8461 -0.0000 9 0 0.8192 1.0000 0.1808 0.9277 0.9277 0.0000 10 0 0.8192 1.0000 0.1808 0.9277 0.9277 0.0000 11 0 0.8212 1.0000 0.1788 0.9352 0.9352 -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 0.940945 0 6 2 1 0.943678 0 6 3 1 0.940942 0 6 4 6 1.014469 4 6 5 1 0.935464 4 6 6 6 1.971080 6 6 7 1 0.935464 6 6 8 6 1.014468 8 6 9 1 0.940943 8 6 10 1 0.940944 8 6 11 1 0.943678 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 2 prop. index: 1 SCF Energy: -157.1712616212 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 2 prop. index: 1 Number of Alpha Electrons 16.0000460895 Number of Beta Electrons 16.0000460895 Total number of Electrons 32.0000921791 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7410987628 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1712616212 # ----------------------------------------------------------- $ Solvation_Details description: Details concerning solvation geom. index: 2 prop. index: 1 Epsilon: 78.3550000000 Refrac: 1.3328000000 RSolv: 1.3000000000 Surface Type: 2 Number of Points: 768 Surface Area: 374.3979637046 Dielectric Energy: -0.0036183566 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 3 prop. index: 1 SCF Energy: -157.1712622644 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 3 prop. index: 1 Number of Alpha Electrons 16.0000460686 Number of Beta Electrons 16.0000460686 Total number of Electrons 32.0000921373 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7411793380 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1712622644 # ----------------------------------------------------------- $ Solvation_Details description: Details concerning solvation geom. index: 3 prop. index: 1 Epsilon: 78.3550000000 Refrac: 1.3328000000 RSolv: 1.3000000000 Surface Type: 2 Number of Points: 768 Surface Area: 374.1976334187 Dielectric Energy: -0.0036211960 # ----------------------------------------------------------- $ Mayer_Pop description: The Mayer population analysis geom. index: 3 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 6.5466 6.0000 -0.5466 3.8464 3.8464 0.0000 1 0 0.8191 1.0000 0.1809 0.9276 0.9276 -0.0000 2 0 0.8212 1.0000 0.1788 0.9354 0.9354 -0.0000 3 0 0.8191 1.0000 0.1809 0.9276 0.9276 -0.0000 4 0 6.1576 6.0000 -0.1576 3.9184 3.9184 0.0000 5 0 0.8363 1.0000 0.1637 0.9348 0.9348 -0.0000 6 0 6.1576 6.0000 -0.1576 3.9184 3.9184 -0.0000 7 0 0.8363 1.0000 0.1637 0.9348 0.9348 -0.0000 8 0 6.5466 6.0000 -0.5466 3.8464 3.8464 0.0000 9 0 0.8191 1.0000 0.1809 0.9276 0.9276 -0.0000 10 0 0.8191 1.0000 0.1809 0.9276 0.9276 -0.0000 11 0 0.8212 1.0000 0.1788 0.9354 0.9354 -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 0.940931 0 6 2 1 0.943387 0 6 3 1 0.940929 0 6 4 6 1.014949 4 6 5 1 0.935520 4 6 6 6 1.970919 6 6 7 1 0.935521 6 6 8 6 1.014948 8 6 9 1 0.940930 8 6 10 1 0.940930 8 6 11 1 0.943387 # ----------------------------------------------------------- $ SCF_Electric_Properties description: The SCF Calculated Electric Properties geom. index: 3 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) : 0.2343000887 Electronic Contribution: 0 0 -0.000000 1 1.744485 2 0.000002 Nuclear Contribution: 0 0 -0.000000 1 -1.836663 2 0.000003 Total Dipole moment: 0 0 -0.000000 1 -0.092179 2 0.000005 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 4 prop. index: 1 SCF Energy: -157.1712622673 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 4 prop. index: 1 Number of Alpha Electrons 16.0000460683 Number of Beta Electrons 16.0000460683 Total number of Electrons 32.0000921366 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7411822206 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1712622673 # ----------------------------------------------------------- $ Solvation_Details description: Details concerning solvation geom. index: 4 prop. index: 1 Epsilon: 78.3550000000 Refrac: 1.3328000000 RSolv: 1.3000000000 Surface Type: 2 Number of Points: 768 Surface Area: 374.1976334187 Dielectric Energy: -0.0036211792 # ----------------------------------------------------------- $ THERMOCHEMISTRY_Energies description: The Thermochemistry energies geom. index: 4 prop. index: 1 Temperature (Kelvin) : 298.1500000000 Pressure (atm) : 1.0000000000 Total Mass (AMU) : 56.1080000000 Spin Degeneracy : 1.0000000000 Electronic Energy (Hartree) : -157.1712622673 Translational Energy (Hartree) : 0.0014162714 Rotational Energy (Hartree) : 0.0014162714 Vibrational Energy (Hartree) : 0.0026328044 Number of frequencies : 36 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 6 129.812111 7 141.948249 8 296.823150 9 401.469594 10 574.873693 11 706.287402 12 893.340180 13 997.818759 14 1024.249405 15 1037.573665 16 1088.014407 17 1088.874654 18 1176.138838 19 1295.174304 20 1413.493018 21 1446.852256 22 1468.103346 23 1498.399562 24 1499.525978 25 1504.377437 26 1508.820353 27 1802.729138 28 3079.363786 29 3082.093651 30 3143.071529 31 3143.127087 32 3174.998814 33 3185.200743 34 3185.715558 35 3203.588824 Zero Point Energy (Hartree) : 0.1097891343 Inner Energy (Hartree) : -157.0560077858 Enthalpy (Hartree) : -157.0550635768 Electronic entropy : 0.0000000000 Rotational entropy : 0.0109248554 Vibrational entropy : 0.0045025614 Translational entropy : 0.0109248554 Entropy : 0.0334802073 Gibbs Energy (Hartree) : -157.0885437841 Is Linear : false # ------------------------------------------------------------- ----------------------- !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 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 2 Coordinates: 0 C 1.583156583056 -0.523199467823 0.000010582147 1 H 2.237909423649 -0.507072037595 -0.880173405181 2 H 1.044425429763 -1.475219077728 -0.000100826417 3 H 2.237750467223 -0.507187329330 0.880316118981 4 C 0.667575251593 0.666866349250 0.000004963994 5 H 1.171011854630 1.634591323490 0.000012939698 6 C -0.667575444243 0.666867005708 -0.000003270934 7 H -1.171012266567 1.634591717760 -0.000004509669 8 C -1.583155910957 -0.523199429590 -0.000011573633 9 H -2.237838843682 -0.507127735148 0.880226092501 10 H -2.237820948077 -0.507132426270 -0.880262715539 11 H -1.044424596390 -1.475218892724 -0.000001395948 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 3 Coordinates: 0 C 1.582297505958 -0.523419947963 0.000011467641 1 H 2.237317146408 -0.507754662808 -0.879971656896 2 H 1.042446462411 -1.474539842483 -0.000088372410 3 H 2.237176046406 -0.507859389899 0.880102574452 4 C 0.667698880267 0.667394293283 0.000007477791 5 H 1.171371575972 1.634959701524 0.000017131162 6 C -0.667698986746 0.667394610240 -0.000002385378 7 H -1.171371815125 1.634959870355 -0.000002549164 8 C -1.582297053556 -0.523420047712 -0.000013582787 9 H -2.237257266595 -0.507806049927 0.880015219400 10 H -2.237235622180 -0.507808728604 -0.880058614137 11 H -1.042445873219 -1.474539806007 -0.000003709674 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 4 Coordinates: 0 C 1.582297505958 -0.523419947963 0.000011467641 1 H 2.237317146408 -0.507754662808 -0.879971656896 2 H 1.042446462411 -1.474539842483 -0.000088372410 3 H 2.237176046406 -0.507859389899 0.880102574452 4 C 0.667698880267 0.667394293283 0.000007477791 5 H 1.171371575972 1.634959701524 0.000017131162 6 C -0.667698986746 0.667394610240 -0.000002385378 7 H -1.171371815125 1.634959870355 -0.000002549164 8 C -1.582297053556 -0.523420047712 -0.000013582787 9 H -2.237257266595 -0.507806049927 0.880015219400 10 H -2.237235622180 -0.507808728604 -0.880058614137 11 H -1.042445873219 -1.474539806007 -0.000003709674