------------------------------------------------------------- ----------------------- !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: -157.1767025592 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 1 prop. index: 1 Number of Alpha Electrons 16.0000419719 Number of Beta Electrons 16.0000419719 Total number of Electrons 32.0000839437 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7353085314 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1767025592 # ----------------------------------------------------------- $ 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: 714 Surface Area: 414.7421213656 Dielectric Energy: -0.0022236135 # ----------------------------------------------------------- $ 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 6.5373 6.0000 -0.5373 3.8560 3.8560 -0.0000 1 0 0.8246 1.0000 0.1754 0.9285 0.9285 0.0000 2 0 0.8271 1.0000 0.1729 0.9355 0.9355 -0.0000 3 0 0.8246 1.0000 0.1754 0.9285 0.9285 0.0000 4 0 6.1409 6.0000 -0.1409 3.9137 3.9137 -0.0000 5 0 0.8455 1.0000 0.1545 0.9399 0.9399 -0.0000 6 0 6.1409 6.0000 -0.1409 3.9137 3.9137 -0.0000 7 0 0.8455 1.0000 0.1545 0.9399 0.9399 -0.0000 8 0 6.5373 6.0000 -0.5373 3.8560 3.8560 0.0000 9 0 0.8246 1.0000 0.1754 0.9285 0.9285 0.0000 10 0 0.8246 1.0000 0.1754 0.9285 0.9285 0.0000 11 0 0.8271 1.0000 0.1729 0.9355 0.9355 -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 0.942180 0 6 2 1 0.952412 0 6 3 1 0.942190 0 6 4 6 1.008564 4 6 5 1 0.936052 4 6 6 6 1.968589 6 6 7 1 0.936052 6 6 8 6 1.008565 8 6 9 1 0.942183 8 6 10 1 0.942187 8 6 11 1 0.952412 # ----------------------------------------------------------- $ PAL_Flags description: The PAL Flags geom. index: 2 prop. index: 1 Diskflag: 2 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 2 prop. index: 1 SCF Energy: -157.1767120570 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 2 prop. index: 1 Number of Alpha Electrons 16.0000412586 Number of Beta Electrons 16.0000412586 Total number of Electrons 32.0000825172 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7378441139 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1767120570 # ----------------------------------------------------------- $ Solvation_Details description: Details concerning solvation geom. index: 2 prop. index: 1 Epsilon: 80.4000000000 Refrac: 1.3300000000 RSolv: 1.3000000000 Surface Type: 2 Number of Points: 714 Surface Area: 414.5076963449 Dielectric Energy: -0.0022199877 # ----------------------------------------------------------- $ PAL_Flags description: The PAL Flags geom. index: 3 prop. index: 1 Diskflag: 2 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 3 prop. index: 1 SCF Energy: -157.1767136823 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 3 prop. index: 1 Number of Alpha Electrons 16.0000406514 Number of Beta Electrons 16.0000406514 Total number of Electrons 32.0000813028 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7381068778 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1767136823 # ----------------------------------------------------------- $ Solvation_Details description: Details concerning solvation geom. index: 3 prop. index: 1 Epsilon: 80.4000000000 Refrac: 1.3300000000 RSolv: 1.3000000000 Surface Type: 2 Number of Points: 714 Surface Area: 414.4511248875 Dielectric Energy: -0.0022205153 # ----------------------------------------------------------- $ 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 6.5373 6.0000 -0.5373 3.8564 3.8564 0.0000 1 0 0.8245 1.0000 0.1755 0.9284 0.9284 0.0000 2 0 0.8270 1.0000 0.1730 0.9355 0.9355 0.0000 3 0 0.8245 1.0000 0.1755 0.9284 0.9284 0.0000 4 0 6.1411 6.0000 -0.1411 3.9139 3.9139 0.0000 5 0 0.8456 1.0000 0.1544 0.9399 0.9399 0.0000 6 0 6.1411 6.0000 -0.1411 3.9139 3.9139 -0.0000 7 0 0.8456 1.0000 0.1544 0.9399 0.9399 0.0000 8 0 6.5373 6.0000 -0.5373 3.8564 3.8564 -0.0000 9 0 0.8245 1.0000 0.1755 0.9284 0.9284 -0.0000 10 0 0.8245 1.0000 0.1755 0.9284 0.9284 0.0000 11 0 0.8270 1.0000 0.1730 0.9355 0.9355 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 0.942206 0 6 2 1 0.952447 0 6 3 1 0.942213 0 6 4 6 1.008837 4 6 5 1 0.936042 4 6 6 6 1.968769 6 6 7 1 0.936042 6 6 8 6 1.008837 8 6 9 1 0.942208 8 6 10 1 0.942211 8 6 11 1 0.952447 # ----------------------------------------------------------- $ 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) : 0.0000573077 Electronic Contribution: 0 0 0.000000 1 0.000001 2 -0.000037 Nuclear Contribution: 0 0 0.000000 1 -0.000001 2 0.000059 Total Dipole moment: 0 0 0.000000 1 0.000000 2 0.000023 # ----------------------------------------------------------- $ Hessian description: Details about the Hessian geom. index: 3 prop. index: 1 Normal modes: Number of Rows: 36 Number of Columns: 36 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 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0.000050 -0.140526 -0.005517 0.000006 2 -0.022230 -0.001525 -0.140798 -0.000036 -0.000007 -0.033904 3 -0.147269 -0.165835 -0.212690 -0.063291 0.141043 0.273093 4 0.320222 0.269488 -0.197110 -0.311209 -0.155540 0.100252 5 -0.248581 -0.218738 -0.188956 0.003230 0.006683 0.094162 6 0.000208 0.000292 -0.000071 0.369925 0.507697 -0.000072 7 -0.000191 -0.000201 0.000159 -0.157047 -0.019050 -0.000064 8 0.354478 0.309224 -0.410310 -0.000679 -0.000083 0.156830 9 0.147150 0.165688 0.212624 -0.063838 0.140876 -0.272952 10 -0.320314 -0.269723 0.197268 -0.310211 -0.155463 -0.100195 11 -0.248898 -0.219015 -0.188830 -0.002655 -0.006665 0.094142 12 -0.000012 -0.000024 0.000013 -0.052618 0.107757 -0.000010 13 0.000058 0.000088 -0.000074 0.188671 0.117878 0.000005 14 0.032180 0.106390 0.191075 -0.000053 0.000011 -0.106464 15 -0.000044 -0.000085 0.000045 -0.186986 0.257631 -0.000037 16 0.000062 0.000075 -0.000078 0.204781 0.090514 -0.000055 17 0.024462 0.311295 0.189043 -0.000248 -0.000004 0.525376 18 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23 0.000895 0.001179 0.000033 0.000031 0.000069 0.000073 24 0.000003 0.000003 -0.014829 -0.014513 0.008883 0.009008 25 0.000010 0.000010 0.057664 0.058396 -0.026450 -0.025128 26 -0.065220 -0.065263 0.000009 0.000008 -0.000004 -0.000003 27 0.246734 0.246827 0.106714 0.103776 -0.054842 -0.057786 28 -0.173250 -0.173363 -0.067718 -0.066735 0.034356 0.034274 29 0.395991 0.396186 0.184963 0.181464 -0.091532 -0.093613 30 -0.246765 -0.246851 0.106798 0.103858 -0.054881 -0.057823 31 0.173247 0.173356 -0.067765 -0.066781 0.034377 0.034293 32 0.395963 0.396147 -0.185063 -0.181562 0.091576 0.093653 33 -0.000005 -0.000005 -0.024735 -0.026216 0.014874 0.010118 34 -0.000116 -0.000115 -0.552276 -0.563356 0.250526 0.230357 35 -0.010618 -0.010705 -0.000003 -0.000003 0.000001 0.000001 # ----------------------------------------------------------- $ THERMOCHEMISTRY_Energies description: The Thermochemistry energies geom. index: 3 prop. index: 1 Temperature (Kelvin) : 298.1500000000 Pressure (atm) : 1.0000000000 Total Mass (AMU) : 56.1080000000 Spin Degeneracy : 1.0000000000 Electronic Energy (Hartree) : -157.1767136823 Translational Energy (Hartree) : 0.0014162714 Rotational Energy (Hartree) : 0.0014162714 Vibrational Energy (Hartree) : 0.0026732214 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 6 159.789385 7 220.708189 8 245.647013 9 281.741604 10 505.437188 11 771.575583 12 890.951248 13 993.523956 14 1020.458034 15 1084.592499 16 1090.004548 17 1103.999143 18 1186.065902 19 1341.767399 20 1342.817141 21 1439.570303 22 1441.977221 23 1498.723842 24 1498.731685 25 1508.309543 26 1515.042611 27 1809.654182 28 3070.927655 29 3072.196007 30 3138.481523 31 3138.876791 32 3158.901655 33 3159.510356 34 3174.947916 35 3175.323311 Zero Point Energy (Hartree) : 0.1094437503 Inner Energy (Hartree) : -157.0617641678 Enthalpy (Hartree) : -157.0608199587 Electronic entropy : 0.0000000000 Rotational entropy : 0.0114410872 Vibrational entropy : 0.0044424931 Translational entropy : 0.0114410872 Entropy : 0.0339363708 Gibbs Energy (Hartree) : -157.0947563295 Is Linear : false # ------------------------------------------------------------- ----------------------- !GEOMETRIES! ------------------------ # ------------------------------------------------------------- ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 1 Coordinates: 0 C -1.960720000000 -0.079245000000 0.000000000000 1 H -2.500706000000 0.290014000000 0.882484000000 2 H -2.018945000000 -1.174085000000 -0.000553000000 3 H -2.500999000000 0.290936000000 -0.881912000000 4 C -0.535992000000 0.395999000000 0.000021000000 5 H -0.389679000000 1.478877000000 0.000084000000 6 C 0.535991000000 -0.395997000000 -0.000034000000 7 H 0.389676000000 -1.478874000000 -0.000135000000 8 C 1.960720000000 0.079243000000 0.000007000000 9 H 2.500796000000 -0.290414000000 0.882267000000 10 H 2.500908000000 -0.290541000000 -0.882130000000 11 H 2.018949000000 1.174083000000 -0.000063000000 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 2 Coordinates: 0 C -1.959877434681 -0.079276692581 0.000004270979 1 H -2.499490260390 0.289728319466 0.881175157706 2 H -2.016222045778 -1.173341648206 -0.000485934049 3 H -2.499744435212 0.290545703786 -0.880663260650 4 C -0.535486519840 0.396308486019 0.000020129529 5 H -0.388026121675 1.478857223276 0.000108188200 6 C 0.535486001968 -0.396307468347 -0.000049979928 7 H 0.388024271510 -1.478856114584 -0.000159429243 8 C 1.959877383300 0.079275287373 0.000007246717 9 H 2.499566755987 -0.290106743713 0.880971818024 10 H 2.499667190462 -0.290170687126 -0.880867044234 11 H 2.016224214350 1.173340334637 -0.000025163051 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 3 Coordinates: 0 C -1.959605063378 -0.079282292308 0.000006391257 1 H -2.499372259755 0.289764129311 0.880877577218 2 H -2.014323105034 -1.173296289072 -0.000416414144 3 H -2.499572265455 0.290468112999 -0.880443555506 4 C -0.535227665830 0.396627747430 0.000031244609 5 H -0.386767650373 1.479007166211 0.000140305020 6 C 0.535227427508 -0.396627591812 -0.000055215364 7 H 0.386766726418 -1.479007080740 -0.000178989645 8 C 1.959604960764 0.079281278974 0.000005022185 9 H 2.499433990690 -0.290120005949 0.880688478515 10 H 2.499510086460 -0.290114553374 -0.880632844625 11 H 2.014323817986 1.173295378328 0.000014000480