------------------------------------------------------------- ----------------------- !PROPERTIES! ------------------------ ------------------------------------------------------------- # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 1 prop. index: 1 SCF Energy: -156.1052870065 # ----------------------------------------------------------- $ 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: 762 Surface Area: 376.2493371080 Dielectric Energy: -0.0034775405 # ----------------------------------------------------------- $ 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 6.5506 6.0000 -0.5506 3.8054 3.8054 -0.0000 1 0 0.8168 1.0000 0.1832 0.9207 0.9207 0.0000 2 0 0.8098 1.0000 0.1902 0.9244 0.9244 -0.0000 3 0 0.8168 1.0000 0.1832 0.9207 0.9207 -0.0000 4 0 6.1980 6.0000 -0.1980 3.8291 3.8291 0.0000 5 0 0.8080 1.0000 0.1920 0.9260 0.9260 0.0000 6 0 6.1980 6.0000 -0.1980 3.8291 3.8291 0.0000 7 0 0.8080 1.0000 0.1920 0.9260 0.9260 0.0000 8 0 6.5506 6.0000 -0.5506 3.8054 3.8054 -0.0000 9 0 0.8168 1.0000 0.1832 0.9207 0.9207 -0.0000 10 0 0.8168 1.0000 0.1832 0.9207 0.9207 -0.0000 11 0 0.8098 1.0000 0.1902 0.9244 0.9244 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 0.946757 0 6 2 1 0.950580 0 6 3 1 0.946754 0 6 4 6 0.978939 4 6 5 1 0.946405 4 6 6 6 1.955527 6 6 7 1 0.946405 6 6 8 6 0.978939 8 6 9 1 0.946756 8 6 10 1 0.946756 8 6 11 1 0.950579 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 2 prop. index: 1 SCF Energy: -156.1053336171 # ----------------------------------------------------------- $ 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: 762 Surface Area: 375.2944292415 Dielectric Energy: -0.0034661515 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 3 prop. index: 1 SCF Energy: -156.1053346591 # ----------------------------------------------------------- $ 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: 762 Surface Area: 375.2137143758 Dielectric Energy: -0.0034705818 # ----------------------------------------------------------- $ 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 6.5506 6.0000 -0.5506 3.8061 3.8061 0.0000 1 0 0.8168 1.0000 0.1832 0.9204 0.9204 0.0000 2 0 0.8096 1.0000 0.1904 0.9243 0.9243 0.0000 3 0 0.8168 1.0000 0.1832 0.9204 0.9204 0.0000 4 0 6.1984 6.0000 -0.1984 3.8301 3.8301 -0.0000 5 0 0.8079 1.0000 0.1921 0.9258 0.9258 0.0000 6 0 6.1984 6.0000 -0.1984 3.8301 3.8301 -0.0000 7 0 0.8079 1.0000 0.1921 0.9258 0.9258 -0.0000 8 0 6.5506 6.0000 -0.5506 3.8061 3.8061 -0.0000 9 0 0.8168 1.0000 0.1832 0.9204 0.9204 -0.0000 10 0 0.8168 1.0000 0.1832 0.9204 0.9204 0.0000 11 0 0.8096 1.0000 0.1904 0.9243 0.9243 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 0.946829 0 6 2 1 0.950620 0 6 3 1 0.946826 0 6 4 6 0.979784 4 6 5 1 0.946412 4 6 6 6 1.956034 6 6 7 1 0.946412 6 6 8 6 0.979783 8 6 9 1 0.946828 8 6 10 1 0.946827 8 6 11 1 0.950620 # ----------------------------------------------------------- $ 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) : 0.2074372726 Electronic Contribution: 0 0 0.000000 1 1.710974 2 -0.000009 Nuclear Contribution: 0 0 0.000000 1 -1.792585 2 0.000014 Total Dipole moment: 0 0 0.000000 1 -0.081610 2 0.000005 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 4 prop. index: 1 SCF Energy: -156.1053346595 # ----------------------------------------------------------- $ 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: 762 Surface Area: 375.2137143758 Dielectric Energy: -0.0034706086 # ----------------------------------------------------------- $ 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) : -156.1053346595 Translational Energy (Hartree) : 0.0014162714 Rotational Energy (Hartree) : 0.0014162714 Vibrational Energy (Hartree) : 0.0025591523 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 6 108.870176 7 120.983212 8 312.571809 9 425.887643 10 606.242712 11 764.791949 12 924.760034 13 1039.892706 14 1112.620548 15 1113.722526 16 1174.790749 17 1181.691266 18 1258.884949 19 1391.203741 20 1522.884938 21 1561.611772 22 1577.561098 23 1607.035412 24 1607.405028 25 1615.295806 26 1620.287931 27 1897.925910 28 3190.598160 29 3194.129412 30 3232.845211 31 3232.961279 32 3280.965621 33 3300.308624 34 3307.686071 35 3333.909428 Zero Point Energy (Hartree) : 0.1153215874 Inner Energy (Hartree) : -155.9846213769 Enthalpy (Hartree) : -155.9836771679 Electronic entropy : 0.0000000000 Rotational entropy : 0.0115752568 Vibrational entropy : 0.0044921923 Translational entropy : 0.0115752568 Entropy : 0.0341202396 Gibbs Energy (Hartree) : -156.0177974075 Is Linear : false # ------------------------------------------------------------- ----------------------- !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 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 2 Coordinates: 0 C 1.593083681634 -0.520619871491 0.000004299995 1 H 2.240978949042 -0.493204864923 -0.872699810717 2 H 1.073871015244 -1.470399460644 -0.000138982069 3 H 2.240785967465 -0.493357043353 0.872858110900 4 C 0.661978012342 0.659959364765 0.000000157593 5 H 1.155652981990 1.619379259773 0.000011630280 6 C -0.661978828185 0.659961058354 -0.000007889071 7 H -1.155648045120 1.619383628290 -0.000013598868 8 C -1.593084071491 -0.520617814373 -0.000007421132 9 H -2.240898031154 -0.493264629613 0.872760147874 10 H -2.240872837025 -0.493292732751 -0.872794460420 11 H -1.073872794742 -1.470397894035 0.000021815636 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 3 Coordinates: 0 C 1.592525686488 -0.520847398626 0.000006540385 1 H 2.240823726212 -0.493115366276 -0.872550280402 2 H 1.073018514633 -1.470405344694 -0.000122658928 3 H 2.240648491983 -0.493253578972 0.872698899729 4 C 0.662086790032 0.660003140369 0.000001841771 5 H 1.156085005732 1.619375508712 0.000009867672 6 C -0.662087189047 0.660004644454 -0.000006244724 7 H -1.156081375566 1.619378972975 -0.000007374843 8 C -1.592526648127 -0.520844877732 -0.000010053536 9 H -2.240750988307 -0.493171219602 0.872604071429 10 H -2.240725662838 -0.493192278037 -0.872643510959 11 H -1.073020351195 -1.470403202570 0.000012902406 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 4 Coordinates: 0 C 1.592525686488 -0.520847398626 0.000006540385 1 H 2.240823726212 -0.493115366276 -0.872550280402 2 H 1.073018514633 -1.470405344694 -0.000122658928 3 H 2.240648491983 -0.493253578972 0.872698899729 4 C 0.662086790032 0.660003140369 0.000001841771 5 H 1.156085005732 1.619375508712 0.000009867672 6 C -0.662087189047 0.660004644454 -0.000006244724 7 H -1.156081375566 1.619378972975 -0.000007374843 8 C -1.592526648127 -0.520844877732 -0.000010053536 9 H -2.240750988307 -0.493171219602 0.872604071429 10 H -2.240725662838 -0.493192278037 -0.872643510959 11 H -1.073020351195 -1.470403202570 0.000012902406