------------------------------------------------------------- ----------------------- !PROPERTIES! ------------------------ ------------------------------------------------------------- # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 1 prop. index: 1 SCF Energy: -157.1723933795 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 1 prop. index: 1 Number of Alpha Electrons 16.0000329975 Number of Beta Electrons 16.0000329975 Total number of Electrons 32.0000659949 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7593681565 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1723933795 # ----------------------------------------------------------- $ 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 6.5218 6.0000 -0.5218 3.8618 3.8618 -0.0000 1 0 0.8298 1.0000 0.1702 0.9291 0.9291 0.0000 2 0 0.8363 1.0000 0.1637 0.9390 0.9390 0.0000 3 0 0.8298 1.0000 0.1702 0.9291 0.9291 0.0000 4 0 6.1251 6.0000 -0.1251 3.9419 3.9419 -0.0000 5 0 0.8572 1.0000 0.1428 0.9388 0.9388 0.0000 6 0 6.1251 6.0000 -0.1251 3.9419 3.9419 0.0000 7 0 0.8572 1.0000 0.1428 0.9388 0.9388 0.0000 8 0 6.5218 6.0000 -0.5218 3.8618 3.8618 -0.0000 9 0 0.8298 1.0000 0.1702 0.9291 0.9291 -0.0000 10 0 0.8298 1.0000 0.1702 0.9291 0.9291 -0.0000 11 0 0.8363 1.0000 0.1637 0.9390 0.9390 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 0.945064 0 6 2 1 0.949355 0 6 3 1 0.945061 0 6 4 6 1.015322 4 6 5 1 0.938895 4 6 6 6 1.989679 6 6 7 1 0.938895 6 6 8 6 1.015319 8 6 9 1 0.945063 8 6 10 1 0.945063 8 6 11 1 0.949355 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 2 prop. index: 1 SCF Energy: -157.1729182165 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 2 prop. index: 1 Number of Alpha Electrons 16.0000447728 Number of Beta Electrons 16.0000447728 Total number of Electrons 32.0000895456 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7394971769 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1729182165 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 3 prop. index: 1 SCF Energy: -157.1729319006 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 3 prop. index: 1 Number of Alpha Electrons 16.0000459899 Number of Beta Electrons 16.0000459899 Total number of Electrons 32.0000919798 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7390475500 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1729319006 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 4 prop. index: 1 SCF Energy: -157.1729335793 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 4 prop. index: 1 Number of Alpha Electrons 16.0000463433 Number of Beta Electrons 16.0000463433 Total number of Electrons 32.0000926867 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7392673128 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1729335793 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 5 prop. index: 1 SCF Energy: -157.1729336629 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 5 prop. index: 1 Number of Alpha Electrons 16.0000464345 Number of Beta Electrons 16.0000464345 Total number of Electrons 32.0000928689 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7393538693 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1729336629 # ----------------------------------------------------------- $ Mayer_Pop description: The Mayer population analysis geom. index: 5 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 6.5207 6.0000 -0.5207 3.8596 3.8596 0.0000 1 0 0.8307 1.0000 0.1693 0.9298 0.9298 0.0000 2 0 0.8375 1.0000 0.1625 0.9402 0.9402 -0.0000 3 0 0.8307 1.0000 0.1693 0.9298 0.9298 -0.0000 4 0 6.1239 6.0000 -0.1239 3.9352 3.9352 0.0000 5 0 0.8566 1.0000 0.1434 0.9398 0.9398 -0.0000 6 0 6.1239 6.0000 -0.1239 3.9352 3.9352 0.0000 7 0 0.8566 1.0000 0.1434 0.9398 0.9398 0.0000 8 0 6.5207 6.0000 -0.5207 3.8596 3.8596 -0.0000 9 0 0.8307 1.0000 0.1693 0.9298 0.9298 0.0000 10 0 0.8307 1.0000 0.1693 0.9298 0.9298 0.0000 11 0 0.8375 1.0000 0.1625 0.9402 0.9402 -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 0.944489 0 6 2 1 0.948052 0 6 3 1 0.944488 0 6 4 6 1.014790 4 6 5 1 0.939257 4 6 6 6 1.982253 6 6 7 1 0.939258 6 6 8 6 1.014788 8 6 9 1 0.944489 8 6 10 1 0.944488 8 6 11 1 0.948052 # ----------------------------------------------------------- $ SCF_Electric_Properties description: The SCF Calculated Electric Properties geom. index: 5 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) : 0.1551239048 Electronic Contribution: 0 0 0.000000 1 1.779429 2 0.000009 Nuclear Contribution: 0 0 -0.000000 1 -1.840458 2 -0.000006 Total Dipole moment: 0 0 -0.000000 1 -0.061029 2 0.000003 # ----------------------------------------------------------- $ Hessian description: Details about the Hessian geom. index: 5 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 0.000000 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0.048476 0.000001 -0.009870 3 0.299266 0.257130 0.238061 0.207074 0.086926 0.118767 4 0.180472 0.233073 0.229498 -0.198538 0.200547 -0.168703 5 0.254970 0.160951 0.000201 0.202225 0.011223 0.077238 6 0.000056 0.000059 0.438036 0.000010 0.461085 0.000006 7 0.000005 0.000009 -0.046746 -0.000015 -0.287435 -0.000013 8 -0.347225 -0.453956 0.000086 0.165459 0.000026 0.121633 9 -0.299270 -0.257126 0.238196 -0.207090 0.087001 -0.118775 10 -0.180460 -0.233060 0.229558 0.198549 0.200542 0.168722 11 0.254908 0.160890 -0.000280 0.202215 -0.011248 0.077238 12 -0.000002 -0.000002 0.003664 0.000003 -0.129574 -0.000000 13 -0.000006 -0.000006 -0.104373 0.000002 -0.165512 -0.000002 14 -0.037934 -0.006375 0.000005 -0.236119 -0.000001 -0.065292 15 -0.000003 -0.000004 -0.103623 0.000004 0.010222 -0.000004 16 -0.000005 -0.000005 -0.045963 0.000004 -0.233500 -0.000008 17 -0.054022 0.004423 0.000005 -0.410038 -0.000011 0.619493 18 -0.000002 -0.000002 -0.003664 -0.000001 -0.129574 -0.000000 19 -0.000001 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0.121633 12 13 14 15 16 17 0 -0.166520 -0.131782 0.000004 -0.021836 -0.000002 0.000004 1 0.099266 0.080458 0.000000 -0.098107 -0.000000 0.000001 2 -0.000001 -0.000005 -0.041639 0.000001 0.109375 -0.106218 3 -0.142808 -0.100521 0.115271 0.042809 -0.307103 0.300916 4 0.404930 0.333156 -0.136748 0.209142 0.275683 -0.278924 5 0.022343 0.026109 0.043149 0.046659 -0.122832 0.121512 6 0.174551 0.109073 -0.000008 0.386828 -0.000009 0.000003 7 -0.090385 -0.048064 -0.000002 -0.330934 0.000031 -0.000027 8 0.000002 0.000005 0.074446 -0.000004 -0.228396 0.226877 9 -0.142769 -0.100510 -0.115273 0.042869 0.307112 -0.300924 10 0.404902 0.333156 0.136736 0.209119 -0.275712 0.278947 11 -0.022340 -0.026095 0.043149 -0.046660 -0.122808 0.121490 12 -0.062904 0.105875 -0.000001 0.010289 0.000003 -0.000002 13 -0.146180 -0.056997 -0.000000 0.096766 0.000001 -0.000002 14 -0.000002 0.000002 -0.056358 -0.000004 -0.125086 0.087932 15 -0.055021 0.400655 -0.000018 0.347400 -0.000013 0.000009 16 -0.160428 -0.208374 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-0.174551 0.109069 0.000007 -0.386829 0.000012 -0.000012 34 -0.090384 0.048060 0.000005 -0.330934 0.000013 -0.000007 35 -0.000004 -0.000002 -0.074444 -0.000009 0.228490 0.226794 18 19 20 21 22 23 0 0.060862 -0.020778 0.018125 0.064042 -0.078073 0.000008 1 0.112705 -0.052869 -0.065503 -0.077945 0.065478 0.000011 2 0.000005 -0.000002 -0.000002 0.000000 -0.000000 0.037398 3 -0.042580 0.025033 -0.090555 -0.221971 0.167755 -0.071789 4 -0.163860 0.042085 0.314275 0.314613 -0.183518 -0.345473 5 -0.074408 0.034757 -0.064488 -0.191567 0.170841 -0.034660 6 -0.425509 0.142877 -0.251852 -0.310902 0.228231 0.000140 7 0.391810 -0.148390 0.102538 0.145612 -0.111640 -0.000026 8 -0.000002 0.000000 0.000004 -0.000009 -0.000003 -0.496863 9 -0.042614 0.025047 -0.090564 -0.222000 0.167785 0.071488 10 -0.163878 0.042093 0.314239 0.314584 -0.183479 0.345374 11 0.074398 -0.034753 0.064509 0.191572 -0.170841 -0.034385 12 -0.024012 -0.037432 0.051776 0.002088 0.068386 0.000007 13 -0.167507 0.031892 -0.048425 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0.205186 8 -0.011869 -0.012188 0.000034 -0.000032 -0.000045 0.000018 9 0.301081 0.301189 0.079848 -0.084238 -0.089200 0.050751 10 0.010668 0.010391 -0.002066 0.004015 0.002677 -0.003083 11 0.396152 0.396294 0.120385 -0.123491 -0.135860 0.070820 12 -0.000000 -0.000000 0.018049 0.019530 -0.012225 -0.031967 13 -0.000000 -0.000000 0.036767 0.037817 -0.020064 -0.049195 14 -0.000122 -0.000372 0.000000 0.000000 -0.000000 -0.000001 15 0.000004 0.000003 -0.223395 -0.231725 0.124368 0.299180 16 0.000007 0.000007 -0.435438 -0.455130 0.235560 0.578866 17 0.001213 0.000568 -0.000005 -0.000005 0.000003 0.000007 18 0.000000 -0.000000 0.018048 0.019529 0.012226 0.031967 19 -0.000000 0.000000 -0.036766 -0.037815 -0.020065 -0.049197 20 0.000122 -0.000372 -0.000000 -0.000000 -0.000000 -0.000000 21 -0.000000 0.000001 -0.223388 -0.231714 -0.124374 -0.299188 22 0.000001 -0.000001 0.435428 0.455110 0.235573 0.578886 23 -0.001213 0.000568 0.000001 0.000001 0.000001 0.000001 24 -0.000002 0.000001 -0.032333 0.032543 -0.039520 0.018508 25 0.000000 0.000000 0.033756 -0.031296 0.043919 -0.016088 26 0.065174 -0.065145 -0.000001 0.000000 -0.000001 0.000000 27 0.301232 -0.301125 0.079860 -0.084257 0.089214 -0.050763 28 -0.010691 0.010407 0.002060 -0.004009 0.002670 -0.003080 29 -0.396287 0.396146 -0.120383 0.123497 -0.135857 0.070825 30 -0.301213 0.301113 0.079857 -0.084252 0.089212 -0.050761 31 0.010692 -0.010408 0.002060 -0.004009 0.002669 -0.003079 32 -0.396286 0.396155 0.120385 -0.123498 0.135864 -0.070826 33 0.000001 0.000002 0.233878 -0.220258 0.310431 -0.118495 34 -0.000003 -0.000004 -0.400228 0.376930 -0.525150 0.205193 35 0.011873 -0.012183 0.000003 -0.000003 0.000004 -0.000002 # ----------------------------------------------------------- $ THERMOCHEMISTRY_Energies description: The Thermochemistry energies geom. index: 5 prop. index: 1 Temperature (Kelvin) : 298.1500000000 Pressure (atm) : 1.0000000000 Total Mass (AMU) : 56.1080000000 Spin Degeneracy : 1.0000000000 Electronic Energy (Hartree) : -157.1729336629 Translational Energy (Hartree) : 0.0014162714 Rotational Energy (Hartree) : 0.0014162714 Vibrational Energy (Hartree) : 0.0025240622 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 6 158.865548 7 168.410689 8 304.073061 9 403.896864 10 571.767167 11 700.274159 12 896.411676 13 1003.523558 14 1020.927460 15 1043.138555 16 1089.239864 17 1089.797267 18 1178.459878 19 1304.882769 20 1417.126735 21 1460.657368 22 1473.572725 23 1520.026200 24 1524.715335 25 1527.506429 26 1536.581701 27 1807.363115 28 3078.086507 29 3081.325198 30 3141.411758 31 3141.965777 32 3171.096621 33 3184.566201 34 3186.193796 35 3205.072504 Zero Point Energy (Hartree) : 0.1102426651 Inner Energy (Hartree) : -157.0573343928 Enthalpy (Hartree) : -157.0563901837 Electronic entropy : 0.0000000000 Rotational entropy : 0.0109249386 Vibrational entropy : 0.0041940516 Translational entropy : 0.0109249386 Entropy : 0.0331717807 Gibbs Energy (Hartree) : -157.0895619645 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 1.587985083172 -0.521181051045 0.000004690040 1 H 2.240511216151 -0.501210517590 -0.881254312596 2 H 1.052627275276 -1.474819476693 -0.000133785159 3 H 2.240322136118 -0.501355775384 0.881408810467 4 C 0.665749257656 0.666075119896 0.000001527654 5 H 1.168085894391 1.634248871588 0.000013849726 6 C -0.665750265703 0.666076943264 -0.000005156911 7 H -1.168080832651 1.634253632910 -0.000016271071 8 C -1.587985284371 -0.521179041247 -0.000008076406 9 H -2.240432827994 -0.501269570501 0.881311784979 10 H -2.240406733709 -0.501292174540 -0.881347785795 11 H -1.052628918338 -1.474817960659 0.000018725072 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 3 Coordinates: 0 C 1.584745711717 -0.521055412642 0.000008468294 1 H 2.237505854387 -0.504598196795 -0.881454720822 2 H 1.045459507572 -1.472307255922 -0.000107907140 3 H 2.237343724945 -0.504720006296 0.881595238972 4 C 0.666666897033 0.668343088278 0.000003299648 5 H 1.169853862270 1.636094535381 0.000011845895 6 C -0.666667516102 0.668344721679 -0.000004344862 7 H -1.169850111413 1.636098239514 -0.000006213210 8 C -1.584746555562 -0.521052912468 -0.000012818918 9 H -2.237438643789 -0.504651099894 0.881502601306 10 H -2.237415501520 -0.504661576119 -0.881545530236 11 H -1.045461229536 -1.472305124716 0.000004081073 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 4 Coordinates: 0 C 1.583229692641 -0.520919514682 0.000010648406 1 H 2.236154073384 -0.506578860379 -0.881293930282 2 H 1.042285149726 -1.470946127119 -0.000084548663 3 H 2.236020427386 -0.506679091478 0.881416773774 4 C 0.666946143314 0.669636834865 0.000006627010 5 H 1.169902669421 1.637243484996 0.000015920742 6 C -0.666946273224 0.669638280724 -0.000002835116 7 H -1.169899843188 1.637246345951 -0.000001360073 8 C -1.583230948350 -0.520916840501 -0.000016434333 9 H -2.236101487299 -0.506624746327 0.881329334856 10 H -2.236076368860 -0.506626901396 -0.881380840701 11 H -1.042287234951 -1.470943864654 -0.000005355621 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 5 Coordinates: 0 C 1.582959618406 -0.520835023938 0.000011845544 1 H 2.235983014272 -0.507130284614 -0.881200989424 2 H 1.041704364057 -1.470649921782 -0.000068359566 3 H 2.235870672273 -0.507215316592 0.881310052097 4 C 0.666942131022 0.669922995803 0.000009387907 5 H 1.169516232528 1.637664529055 0.000021066578 6 C -0.666941926100 0.669924277320 -0.000001842622 7 H -1.169513751277 1.637666933127 0.000000465944 8 C -1.582960985356 -0.520832415214 -0.000018919063 9 H -2.235941822075 -0.507170826421 0.881226511661 10 H -2.235914700838 -0.507168038669 -0.881284468675 11 H -1.041706846911 -1.470647908074 -0.000010750379