------------------------------------------------------------- ----------------------- !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: -157.1727561828 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 1 prop. index: 1 Number of Alpha Electrons 16.0000420216 Number of Beta Electrons 16.0000420216 Total number of Electrons 32.0000840431 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7361076489 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1727561828 # ----------------------------------------------------------- $ 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: 780 Surface Area: 376.7498965925 Dielectric Energy: -0.0034656752 # ----------------------------------------------------------- $ 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 6.5443 6.0000 -0.5443 3.8520 3.8520 -0.0000 1 0 0.8210 1.0000 0.1790 0.9277 0.9277 0.0000 2 0 0.8236 1.0000 0.1764 0.9345 0.9345 -0.0000 3 0 0.8210 1.0000 0.1790 0.9277 0.9277 -0.0000 4 0 6.1507 6.0000 -0.1507 3.9092 3.9092 -0.0000 5 0 0.8393 1.0000 0.1607 0.9383 0.9383 0.0000 6 0 6.1507 6.0000 -0.1507 3.9092 3.9092 -0.0000 7 0 0.8393 1.0000 0.1607 0.9383 0.9383 -0.0000 8 0 6.5443 6.0000 -0.5443 3.8520 3.8520 0.0000 9 0 0.8210 1.0000 0.1790 0.9277 0.9277 0.0000 10 0 0.8210 1.0000 0.1790 0.9277 0.9277 0.0000 11 0 0.8236 1.0000 0.1764 0.9345 0.9345 -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 0.941043 0 6 2 1 0.951276 0 6 3 1 0.941053 0 6 4 6 1.008565 4 6 5 1 0.934749 4 6 6 6 1.966087 6 6 7 1 0.934749 6 6 8 6 1.008565 8 6 9 1 0.941046 8 6 10 1 0.941050 8 6 11 1 0.951276 # ----------------------------------------------------------- $ Hessian description: Details about the Hessian geom. index: 1 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 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 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0.000008 27 0.123848 0.219904 -0.212612 -0.136228 -0.206037 -0.207627 28 0.319541 -0.293912 0.291476 0.009770 0.148385 0.148091 29 0.031972 -0.272111 0.255453 0.043839 -0.353847 -0.354667 30 -0.123161 0.220076 -0.212682 -0.136254 -0.206043 -0.207630 31 -0.320537 -0.293338 0.291178 0.009751 0.148408 0.148114 32 0.032908 0.272126 -0.255495 -0.043857 0.353739 0.354553 33 -0.000472 -0.278099 0.317637 0.170545 -0.012157 -0.011515 34 0.000101 0.038609 -0.040876 -0.014223 -0.345654 -0.340303 35 0.505436 -0.000428 0.000235 0.000013 0.000024 0.000026 30 31 32 33 34 35 0 -0.000016 0.000015 -0.015185 0.014794 0.005876 -0.006268 1 -0.000002 0.000003 0.061550 -0.061901 -0.015895 0.015869 2 -0.065160 0.065437 -0.000000 0.000000 0.000001 0.000000 3 -0.245909 0.246892 0.109818 -0.106824 -0.033849 0.039060 4 0.172797 -0.173472 -0.069388 0.068075 0.021061 -0.022290 5 0.395552 -0.397161 -0.189752 0.185839 0.055368 -0.061161 6 0.000020 -0.000020 -0.028826 0.029439 0.010510 -0.006493 7 0.000468 -0.000471 -0.595551 0.601742 0.150917 -0.143817 8 -0.010390 0.010592 -0.000309 0.000312 0.000078 -0.000075 9 0.246063 -0.247042 0.110143 -0.107146 -0.033944 0.039152 10 -0.173243 0.173916 -0.069774 0.068457 0.021173 -0.022403 11 0.395328 -0.396929 0.190066 -0.186153 -0.055453 0.061236 12 0.000001 -0.000001 -0.002931 0.001183 -0.008743 0.000821 13 -0.000001 0.000001 -0.014952 0.015116 -0.057185 0.060407 14 -0.000426 0.000072 -0.000001 0.000001 -0.000003 0.000004 15 0.000002 -0.000001 0.024715 -0.021301 0.091724 -0.089566 16 0.000011 -0.000012 0.179462 -0.179774 0.677487 -0.672672 17 0.001001 -0.001291 0.000012 -0.000014 0.000037 -0.000040 18 -0.000001 -0.000000 -0.002934 -0.001174 -0.008738 -0.000879 19 0.000001 0.000000 -0.014989 -0.015068 -0.056792 -0.060782 20 -0.000426 -0.000070 -0.000001 -0.000001 -0.000005 -0.000006 21 -0.000002 0.000000 0.024768 0.021223 0.091142 0.090169 22 -0.000006 -0.000007 0.179910 0.179203 0.673112 0.677113 23 0.001006 0.001287 0.000017 0.000014 0.000060 0.000063 24 0.000005 0.000005 -0.015227 -0.014751 0.005833 0.006305 25 0.000005 0.000005 0.061726 0.061728 -0.015786 -0.015968 26 -0.065422 -0.065174 0.000004 0.000004 -0.000002 -0.000001 27 0.246948 0.245954 0.110236 0.106629 -0.033615 -0.039303 28 -0.173684 -0.172968 -0.069735 -0.068031 0.020952 0.022466 29 0.397056 0.395484 0.190392 0.185416 -0.054978 -0.061530 30 -0.247004 -0.245998 0.110332 0.106721 -0.033646 -0.039332 31 0.173749 0.173027 -0.069814 -0.068108 0.020976 0.022490 32 0.397010 0.395421 -0.190484 -0.185506 0.055008 0.061555 33 -0.000005 -0.000006 -0.028912 -0.029361 0.010465 0.006560 34 -0.000124 -0.000123 -0.597266 -0.600071 0.149925 0.144752 35 -0.010434 -0.010551 0.000040 0.000040 -0.000010 -0.000010 # ----------------------------------------------------------- $ THERMOCHEMISTRY_Energies description: The Thermochemistry energies geom. index: 1 prop. index: 1 Temperature (Kelvin) : 298.1500000000 Pressure (atm) : 1.0000000000 Total Mass (AMU) : 56.1080000000 Spin Degeneracy : 1.0000000000 Electronic Energy (Hartree) : -157.1727561828 Translational Energy (Hartree) : 0.0014162714 Rotational Energy (Hartree) : 0.0014162714 Vibrational Energy (Hartree) : 0.0026067512 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 6 184.465371 7 233.690375 8 251.668186 9 281.227548 10 503.387342 11 775.336627 12 889.933102 13 992.592745 14 1021.498076 15 1086.570654 16 1091.437569 17 1100.674091 18 1185.062235 19 1336.521852 20 1339.459181 21 1437.205507 22 1440.555941 23 1493.685757 24 1493.723338 25 1500.960958 26 1507.412457 27 1806.825201 28 3059.271103 29 3060.491225 30 3124.990952 31 3125.384254 32 3149.247927 33 3149.533780 34 3171.943837 35 3172.820397 Zero Point Energy (Hartree) : 0.1092781825 Inner Energy (Hartree) : -157.0580387063 Enthalpy (Hartree) : -157.0570944973 Electronic entropy : 0.0000000000 Rotational entropy : 0.0114424942 Vibrational entropy : 0.0042581616 Translational entropy : 0.0114424942 Entropy : 0.0337534463 Gibbs Energy (Hartree) : -157.0908479435 Is Linear : false # ----------------------------------------------------------- $ 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: -157.1727702771 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 2 prop. index: 1 Number of Alpha Electrons 16.0000406484 Number of Beta Electrons 16.0000406484 Total number of Electrons 32.0000812968 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7395923139 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1727702771 # ----------------------------------------------------------- $ 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: 776 Surface Area: 376.4429989915 Dielectric Energy: -0.0034598776 # ----------------------------------------------------------- $ 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: -157.1727702814 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 3 prop. index: 1 Number of Alpha Electrons 16.0000406611 Number of Beta Electrons 16.0000406611 Total number of Electrons 32.0000813223 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7395502499 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1727702814 # ----------------------------------------------------------- $ 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: 776 Surface Area: 376.4462171583 Dielectric Energy: -0.0034598235 # ----------------------------------------------------------- $ 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 6.5445 6.0000 -0.5445 3.8524 3.8524 0.0000 1 0 0.8210 1.0000 0.1790 0.9276 0.9276 0.0000 2 0 0.8236 1.0000 0.1764 0.9345 0.9345 0.0000 3 0 0.8210 1.0000 0.1790 0.9276 0.9276 0.0000 4 0 6.1507 6.0000 -0.1507 3.9094 3.9094 -0.0000 5 0 0.8393 1.0000 0.1607 0.9384 0.9384 0.0000 6 0 6.1507 6.0000 -0.1507 3.9094 3.9094 0.0000 7 0 0.8393 1.0000 0.1607 0.9384 0.9384 0.0000 8 0 6.5445 6.0000 -0.5445 3.8524 3.8524 -0.0000 9 0 0.8210 1.0000 0.1790 0.9276 0.9276 -0.0000 10 0 0.8210 1.0000 0.1790 0.9276 0.9276 -0.0000 11 0 0.8236 1.0000 0.1764 0.9345 0.9345 -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 0.941027 0 6 2 1 0.951305 0 6 3 1 0.941028 0 6 4 6 1.009041 4 6 5 1 0.934731 4 6 6 6 1.965848 6 6 7 1 0.934731 6 6 8 6 1.009041 8 6 9 1 0.941027 8 6 10 1 0.941028 8 6 11 1 0.951305 # ----------------------------------------------------------- $ 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) : 0.0000053371 Electronic Contribution: 0 0 -0.000001 1 0.000001 2 0.000005 Nuclear Contribution: 0 0 -0.000000 1 -0.000000 2 -0.000003 Total Dipole moment: 0 0 -0.000001 1 0.000000 2 0.000002 # ----------------------------------------------------------- $ PAL_Flags description: The PAL Flags geom. index: 4 prop. index: 1 Diskflag: 2 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 4 prop. index: 1 SCF Energy: -157.1727702815 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 4 prop. index: 1 Number of Alpha Electrons 16.0000406612 Number of Beta Electrons 16.0000406612 Total number of Electrons 32.0000813224 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7395536247 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1727702815 # ----------------------------------------------------------- $ 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: 776 Surface Area: 376.4462171583 Dielectric Energy: -0.0034598981 # ----------------------------------------------------------- $ 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) : -157.1727702815 Translational Energy (Hartree) : 0.0014162714 Rotational Energy (Hartree) : 0.0014162714 Vibrational Energy (Hartree) : 0.0026852002 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 6 159.816419 7 224.485457 8 237.587734 9 281.217823 10 505.148286 11 765.131262 12 891.396421 13 991.963457 14 1008.057629 15 1081.383924 16 1087.204056 17 1108.483552 18 1185.692417 19 1338.384896 20 1339.505284 21 1435.040850 22 1437.190330 23 1488.135901 24 1488.185411 25 1503.797489 26 1510.339189 27 1808.278915 28 3073.160340 29 3074.479035 30 3140.695363 31 3141.107719 32 3162.373878 33 3162.814823 34 3179.803878 35 3180.510305 Zero Point Energy (Hartree) : 0.1093323903 Inner Energy (Hartree) : -157.0579201482 Enthalpy (Hartree) : -157.0569759392 Electronic entropy : 0.0000000000 Rotational entropy : 0.0107855285 Vibrational entropy : 0.0044645657 Translational entropy : 0.0107855285 Entropy : 0.0333028847 Gibbs Energy (Hartree) : -157.0902788238 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 -1.957846354578 -0.079198719239 0.000009952140 1 H -2.498825771960 0.290001598538 0.880291370381 2 H -2.012694903347 -1.173325600090 -0.000237284517 3 H -2.498868316579 0.290400078902 -0.880078113381 4 C -0.535131529331 0.397019292959 0.000073885844 5 H -0.386185413173 1.479189167424 0.000239188866 6 C 0.535130694184 -0.397022855056 -0.000059542510 7 H 0.386193405277 -1.479195169599 -0.000224034928 8 C 1.957843684787 0.079198769208 -0.000004355702 9 H 2.498845550863 -0.290290863676 0.880140713825 10 H 2.498848112016 -0.290104776803 -0.880226048496 11 H 2.012689841841 1.173325077432 0.000110268479 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 3 Coordinates: 0 C -1.957877256969 -0.079197758412 0.000008824643 1 H -2.498862817777 0.290030190439 0.880283205349 2 H -2.012756023549 -1.173331052834 -0.000200310327 3 H -2.498899417228 0.290370370420 -0.880099768647 4 C -0.535136579587 0.397018369917 0.000066205528 5 H -0.386226066661 1.479195079228 0.000224938654 6 C 0.535136389836 -0.397018735875 -0.000058909305 7 H 0.386225662896 -1.479195441762 -0.000217406697 8 C 1.957877140290 0.079196912541 -0.000002956454 9 H 2.498889458758 -0.290332673330 0.880128001798 10 H 2.498872579273 -0.290069511814 -0.880255019543 11 H 2.012755930717 1.173330251481 0.000159195002 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 4 Coordinates: 0 C -1.957877256969 -0.079197758412 0.000008824643 1 H -2.498862817777 0.290030190439 0.880283205349 2 H -2.012756023549 -1.173331052834 -0.000200310327 3 H -2.498899417228 0.290370370420 -0.880099768647 4 C -0.535136579587 0.397018369917 0.000066205528 5 H -0.386226066661 1.479195079228 0.000224938654 6 C 0.535136389836 -0.397018735875 -0.000058909305 7 H 0.386225662896 -1.479195441762 -0.000217406697 8 C 1.957877140290 0.079196912541 -0.000002956454 9 H 2.498889458758 -0.290332673330 0.880128001798 10 H 2.498872579273 -0.290069511814 -0.880255019543 11 H 2.012755930717 1.173330251481 0.000159195002