------------------------------------------------------------- ----------------------- !PROPERTIES! ------------------------ ------------------------------------------------------------- # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 1 prop. index: 1 SCF Energy: -157.1750873093 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 1 prop. index: 1 Number of Alpha Electrons 16.0000453950 Number of Beta Electrons 16.0000453950 Total number of Electrons 32.0000907899 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7368985790 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1750873093 # ----------------------------------------------------------- $ 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: 698 Surface Area: 413.3814715293 Dielectric Energy: -0.0023291705 # ----------------------------------------------------------- $ 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 6.5390 6.0000 -0.5390 3.8500 3.8500 -0.0000 1 0 0.8224 1.0000 0.1776 0.9285 0.9285 0.0000 2 0 0.8261 1.0000 0.1739 0.9368 0.9368 0.0000 3 0 0.8224 1.0000 0.1776 0.9285 0.9285 -0.0000 4 0 6.1477 6.0000 -0.1477 3.9229 3.9229 0.0000 5 0 0.8423 1.0000 0.1577 0.9364 0.9364 0.0000 6 0 6.1477 6.0000 -0.1477 3.9229 3.9229 0.0000 7 0 0.8423 1.0000 0.1577 0.9364 0.9364 0.0000 8 0 6.5390 6.0000 -0.5390 3.8500 3.8500 0.0000 9 0 0.8224 1.0000 0.1776 0.9285 0.9285 -0.0000 10 0 0.8224 1.0000 0.1776 0.9285 0.9285 0.0000 11 0 0.8261 1.0000 0.1739 0.9368 0.9368 -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 0.942012 0 6 2 1 0.945126 0 6 3 1 0.942010 0 6 4 6 1.014303 4 6 5 1 0.936757 4 6 6 6 1.974014 6 6 7 1 0.936757 6 6 8 6 1.014302 8 6 9 1 0.942011 8 6 10 1 0.942011 8 6 11 1 0.945126 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 2 prop. index: 1 SCF Energy: -157.1750987993 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 2 prop. index: 1 Number of Alpha Electrons 16.0000459695 Number of Beta Electrons 16.0000459695 Total number of Electrons 32.0000919389 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7394369818 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1750987993 # ----------------------------------------------------------- $ 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: 698 Surface Area: 412.9509191845 Dielectric Energy: -0.0023247539 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 3 prop. index: 1 SCF Energy: -157.1750996383 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 3 prop. index: 1 Number of Alpha Electrons 16.0000459207 Number of Beta Electrons 16.0000459207 Total number of Electrons 32.0000918415 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7395135113 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1750996383 # ----------------------------------------------------------- $ 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: 698 Surface Area: 412.8777057552 Dielectric Energy: -0.0023256818 # ----------------------------------------------------------- $ 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 6.5390 6.0000 -0.5390 3.8504 3.8504 -0.0000 1 0 0.8223 1.0000 0.1777 0.9283 0.9283 -0.0000 2 0 0.8261 1.0000 0.1739 0.9369 0.9369 -0.0000 3 0 0.8223 1.0000 0.1777 0.9283 0.9283 -0.0000 4 0 6.1481 6.0000 -0.1481 3.9230 3.9230 -0.0000 5 0 0.8423 1.0000 0.1577 0.9364 0.9364 0.0000 6 0 6.1481 6.0000 -0.1481 3.9230 3.9230 0.0000 7 0 0.8423 1.0000 0.1577 0.9364 0.9364 0.0000 8 0 6.5390 6.0000 -0.5390 3.8503 3.8503 -0.0000 9 0 0.8223 1.0000 0.1777 0.9283 0.9283 -0.0000 10 0 0.8223 1.0000 0.1777 0.9283 0.9283 -0.0000 11 0 0.8261 1.0000 0.1739 0.9369 0.9369 -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 0.942043 0 6 2 1 0.944910 0 6 3 1 0.942041 0 6 4 6 1.014544 4 6 5 1 0.936796 4 6 6 6 1.974099 6 6 7 1 0.936796 6 6 8 6 1.014543 8 6 9 1 0.942042 8 6 10 1 0.942042 8 6 11 1 0.944910 # ----------------------------------------------------------- $ 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) : 0.2140897806 Electronic Contribution: 0 0 -0.000000 1 1.750385 2 0.000003 Nuclear Contribution: 0 0 0.000000 1 -1.834613 2 0.000001 Total Dipole moment: 0 0 -0.000000 1 -0.084228 2 0.000004 # ----------------------------------------------------------- $ 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 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 0.000011 0.000011 0.240071 0.000000 0.074712 0.000000 1 0.000001 0.000001 0.073355 0.000001 -0.066548 0.000001 2 0.028657 -0.034931 0.000003 0.048139 0.000001 -0.010325 3 0.298917 0.256293 0.237114 0.208581 0.085675 0.120635 4 0.181059 0.234377 0.229927 -0.197285 0.202320 -0.171269 5 0.255750 0.161343 0.000544 0.203062 0.011813 0.077499 6 0.000068 0.000065 0.439169 0.000012 0.460972 0.000008 7 0.000006 0.000011 -0.047386 -0.000018 -0.286569 -0.000016 8 -0.346107 -0.453239 0.000094 0.164034 0.000030 0.121590 9 -0.298921 -0.256292 0.237266 -0.208602 0.085764 -0.120644 10 -0.181043 -0.234365 0.229992 0.197298 0.202314 0.171294 11 0.255676 0.161270 -0.000636 0.203050 -0.011844 0.077497 12 -0.000002 -0.000002 0.003661 0.000003 -0.128666 -0.000001 13 -0.000007 -0.000007 -0.104102 0.000002 -0.165423 -0.000003 14 -0.037990 -0.005832 0.000005 -0.235932 -0.000001 -0.064698 15 -0.000004 -0.000004 -0.102995 0.000003 0.010499 -0.000002 16 -0.000006 -0.000006 -0.046152 0.000003 -0.233460 -0.000008 17 -0.054126 0.004810 0.000005 -0.409610 -0.000011 0.617356 18 -0.000002 -0.000002 -0.003661 -0.000001 -0.128666 -0.000000 19 -0.000002 -0.000002 -0.104102 -0.000002 0.165424 0.000002 20 -0.037990 0.005835 0.000003 0.235933 0.000004 -0.064697 21 0.000005 0.000004 0.102994 -0.000003 0.010499 -0.000003 22 0.000002 0.000002 -0.046152 -0.000003 0.233460 -0.000000 23 -0.054127 -0.004808 0.000007 0.409607 -0.000005 0.617358 24 -0.000010 -0.000009 -0.240071 -0.000001 0.074711 0.000001 25 0.000005 0.000004 0.073354 -0.000000 0.066548 0.000001 26 0.028659 0.034929 -0.000009 -0.048139 -0.000002 -0.010325 27 0.298893 -0.256317 -0.237196 -0.208590 0.085712 0.120638 28 -0.181030 0.234389 0.229956 -0.197290 -0.202325 0.171278 29 0.255708 -0.161324 -0.000603 -0.203059 0.011821 0.077499 30 -0.298917 0.256302 -0.237184 0.208592 0.085726 -0.120639 31 0.181045 -0.234373 0.229963 0.197295 -0.202309 -0.171284 32 0.255700 -0.161317 0.000577 -0.203053 -0.011836 0.077496 33 -0.000006 -0.000017 -0.439170 -0.000004 0.460971 0.000003 34 0.000003 0.000002 -0.047387 -0.000003 0.286569 0.000003 35 -0.346081 0.453258 -0.000016 -0.164035 -0.000004 0.121590 12 13 14 15 16 17 0 0.165717 -0.131286 0.000007 -0.021388 0.000004 -0.000003 1 -0.097681 0.078348 -0.000000 -0.098247 0.000001 -0.000001 2 0.000001 -0.000006 -0.045434 0.000001 -0.106451 0.107459 3 0.142885 -0.100966 0.126504 0.044870 0.300980 -0.301701 4 -0.405780 0.336141 -0.148327 0.206802 -0.274931 0.267578 5 -0.022673 0.026851 0.047305 0.048920 0.120967 -0.120534 6 -0.173852 0.105770 -0.000010 0.383342 0.000004 -0.000008 7 0.090461 -0.047893 -0.000003 -0.328316 -0.000033 0.000035 8 -0.000001 0.000006 0.079725 -0.000005 0.230551 -0.226478 9 0.142836 -0.100957 -0.126504 0.044939 -0.300989 0.301711 10 -0.405745 0.336147 0.148306 0.206775 0.274962 -0.267612 11 0.022670 -0.026834 0.047303 -0.048920 0.120938 -0.120504 12 0.062527 0.105915 -0.000003 0.011294 -0.000003 0.000003 13 0.144601 -0.054447 0.000000 0.097321 -0.000002 0.000002 14 0.000002 0.000001 -0.051315 -0.000004 0.088353 -0.128577 15 0.048942 0.398464 -0.000024 0.354536 0.000010 -0.000012 16 0.161990 -0.205861 0.000004 -0.074223 -0.000005 0.000006 17 -0.000003 0.000030 0.639116 0.000032 -0.256852 0.257734 18 -0.062526 0.105915 -0.000005 -0.011295 -0.000003 0.000001 19 0.144601 0.054447 -0.000004 0.097320 0.000003 -0.000003 20 -0.000002 0.000005 0.051316 0.000003 0.088379 0.128556 21 -0.048941 0.398461 -0.000004 -0.354539 -0.000009 0.000013 22 0.161990 0.205860 -0.000003 -0.074225 -0.000000 0.000003 23 0.000010 -0.000039 -0.639117 -0.000020 -0.256900 -0.257674 24 -0.165717 -0.131286 0.000003 0.021389 0.000004 -0.000002 25 -0.097682 -0.078349 0.000004 -0.098246 -0.000001 0.000002 26 -0.000002 0.000000 0.045434 0.000000 -0.106473 -0.107434 27 -0.142861 -0.100969 -0.126499 -0.044905 0.301045 0.301635 28 -0.405762 -0.336151 -0.148308 0.206788 0.275010 0.267522 29 0.022670 0.026838 -0.047305 -0.048921 0.120980 0.120498 30 -0.142861 -0.100953 0.126507 -0.044903 -0.301047 -0.301637 31 -0.405765 -0.336133 0.148321 0.206793 -0.274995 -0.267542 32 -0.022672 -0.026847 -0.047302 0.048919 0.120975 0.120484 33 0.173852 0.105766 0.000006 -0.383342 -0.000015 0.000013 34 0.090461 0.047890 0.000005 -0.328316 -0.000009 0.000013 35 0.000004 -0.000005 -0.079724 -0.000010 0.230598 0.226425 18 19 20 21 22 23 0 0.060209 -0.022550 0.022285 -0.064779 -0.078465 -0.000015 1 0.113319 -0.051990 -0.068063 0.078542 0.061800 -0.000023 2 0.000005 -0.000002 -0.000002 -0.000001 -0.000000 -0.036442 3 -0.045422 0.027770 -0.101943 0.229468 0.174035 0.068713 4 -0.160474 0.038789 0.317853 -0.310854 -0.161735 0.342449 5 -0.076916 0.037647 -0.074919 0.198116 0.177027 0.032781 6 -0.425037 0.153271 -0.258912 0.300613 0.206114 -0.000243 7 0.391112 -0.154174 0.104492 -0.137719 -0.100180 0.000065 8 -0.000002 -0.000000 0.000002 0.000016 -0.000008 0.501572 9 -0.045465 0.027788 -0.101954 0.229502 0.174073 -0.068159 10 -0.160495 0.038799 0.317812 -0.310828 -0.161685 -0.342252 11 0.076904 -0.037642 0.074941 -0.198119 -0.177024 0.032305 12 -0.023278 -0.037070 0.048677 -0.000735 0.070970 -0.000013 13 -0.168043 0.032165 -0.043925 -0.011549 -0.092399 0.000008 14 -0.000006 0.000001 -0.000000 -0.000000 0.000001 -0.013782 15 0.075866 -0.584695 -0.382754 0.039919 -0.464917 0.000061 16 -0.218864 0.312824 0.179065 -0.038874 0.179474 -0.000031 17 0.000004 -0.000001 -0.000002 0.000002 -0.000003 0.031791 18 -0.023278 0.037069 0.048677 0.000736 0.070970 -0.000020 19 0.168043 0.032164 0.043925 -0.011547 0.092400 -0.000008 20 0.000000 0.000001 0.000000 0.000000 0.000001 -0.013782 21 0.075863 0.584699 -0.382750 -0.039925 -0.464913 0.000067 22 0.218863 0.312827 -0.179064 -0.038877 -0.179471 0.000036 23 0.000000 0.000004 -0.000003 -0.000001 -0.000004 0.031791 24 0.060209 0.022550 0.022286 0.064777 -0.078467 -0.000007 25 -0.113319 -0.051990 0.068064 0.078540 -0.061803 0.000012 26 0.000001 -0.000000 0.000000 0.000001 -0.000001 -0.036442 27 -0.045443 -0.027778 -0.101950 -0.229479 0.174057 0.068599 28 0.160482 0.038796 -0.317837 -0.310828 0.161721 -0.342393 29 -0.076910 -0.037645 -0.074933 -0.198117 0.177032 0.032665 30 -0.045445 -0.027780 -0.101952 -0.229482 0.174064 -0.068275 31 0.160486 0.038794 -0.317833 -0.310842 0.161713 0.342314 32 0.076911 0.037644 0.074931 0.198110 -0.177030 0.032421 33 -0.425037 -0.153271 -0.258915 -0.300605 0.206120 -0.000110 34 -0.391113 -0.154175 -0.104494 -0.137715 0.100182 -0.000047 35 -0.000003 -0.000004 -0.000000 -0.000013 -0.000004 0.501576 24 25 26 27 28 29 0 0.000009 0.016420 0.023628 0.064163 0.031141 -0.033467 1 0.000018 0.032057 0.035664 -0.032300 -0.020854 0.018168 2 0.037382 -0.000040 -0.000008 0.000001 0.000005 -0.000006 3 -0.071078 -0.341841 -0.311568 0.140041 -0.261596 0.267642 4 -0.344923 -0.122003 -0.180480 -0.073630 -0.012138 0.011196 5 -0.034268 -0.258635 -0.245656 0.058333 0.364859 -0.372891 6 0.000195 0.265875 0.309977 -0.181220 0.158828 -0.144403 7 -0.000044 -0.123328 -0.145554 0.105377 0.264251 -0.234354 8 -0.497804 0.000590 0.000154 -0.000014 0.000029 -0.000025 9 0.070674 -0.342049 -0.311653 0.140041 -0.261577 0.267626 10 0.344776 -0.122818 -0.180695 -0.073601 -0.012099 0.011156 11 -0.033907 0.258651 0.245612 -0.058320 -0.364949 0.372987 12 0.000012 0.027492 -0.025054 -0.491871 -0.001260 0.001242 13 -0.000007 -0.012021 0.007583 0.064765 0.000368 0.001988 14 0.014373 -0.000015 -0.000003 -0.000004 -0.000000 0.000000 15 -0.000051 -0.105231 0.005090 0.169955 0.008290 -0.015739 16 0.000026 0.056833 -0.008594 -0.344983 0.008242 -0.028164 17 -0.019437 0.000029 0.000008 0.000001 0.000000 -0.000000 18 0.000015 0.027493 0.025053 0.491871 -0.001260 -0.001242 19 0.000007 0.012021 0.007583 0.064765 -0.000368 0.001988 20 -0.014373 -0.000001 -0.000001 0.000004 -0.000000 -0.000000 21 -0.000056 -0.105230 -0.005086 -0.169953 0.008289 0.015740 22 -0.000030 -0.056832 -0.008592 -0.344984 -0.008240 -0.028166 23 0.019437 0.000008 0.000002 -0.000004 0.000000 0.000000 24 0.000008 0.016419 -0.023629 -0.064163 0.031137 0.033471 25 -0.000011 -0.032056 0.035666 -0.032300 0.020851 0.018170 26 -0.037382 -0.000004 -0.000003 -0.000001 0.000001 0.000001 27 0.070726 -0.341924 0.311623 -0.140040 -0.261559 -0.267667 28 -0.344808 0.122365 -0.180621 -0.073615 0.012117 0.011177 29 0.033975 -0.258636 0.245648 -0.058329 0.364857 0.372976 30 -0.071025 -0.341946 0.311618 -0.140042 -0.261554 -0.267662 31 0.344885 0.122446 -0.180562 -0.073614 0.012118 0.011177 32 0.034199 0.258636 -0.245635 0.058326 -0.364868 -0.372988 33 0.000090 0.265866 -0.309986 0.181219 0.158811 0.144419 34 0.000044 0.123324 -0.145558 0.105377 -0.264222 -0.234380 35 0.497800 0.000068 0.000042 0.000003 0.000002 0.000002 30 31 32 33 34 35 0 0.000005 0.000005 -0.032149 0.033160 0.040295 -0.017657 1 0.000000 0.000000 -0.033300 0.031896 0.044436 -0.014795 2 -0.065132 -0.065315 -0.000002 0.000001 0.000004 -0.000001 3 -0.300935 -0.302075 0.081478 -0.086966 -0.093266 0.050622 4 -0.010968 -0.011421 -0.001437 0.002654 0.001965 -0.002447 5 0.395376 0.396590 -0.121085 0.126233 0.139768 -0.069521 6 0.000027 0.000025 0.228549 -0.221641 -0.311341 0.108170 7 0.000044 0.000040 0.393321 -0.382170 -0.530042 0.188638 8 -0.010830 -0.011059 0.000040 -0.000038 -0.000053 0.000019 9 0.300850 0.301988 0.081441 -0.086919 -0.093227 0.050598 10 0.010922 0.011375 -0.001451 0.002669 0.001982 -0.002455 11 0.395389 0.396600 0.121073 -0.126210 -0.139758 0.069512 12 -0.000000 -0.000001 0.018358 0.019284 -0.011317 -0.032386 13 -0.000000 -0.000001 0.037295 0.037298 -0.018705 -0.049716 14 -0.000400 -0.000121 0.000000 0.000000 -0.000000 -0.000001 15 0.000004 0.000004 -0.227137 -0.229380 0.115669 0.302777 16 0.000007 0.000008 -0.441617 -0.448728 0.219492 0.584953 17 0.000910 0.001505 -0.000004 -0.000004 0.000002 0.000005 18 0.000000 0.000000 0.018357 0.019284 0.011317 0.032387 19 0.000000 -0.000000 -0.037294 -0.037297 -0.018705 -0.049718 20 -0.000400 0.000120 0.000000 -0.000000 -0.000000 0.000000 21 0.000000 -0.000000 -0.227130 -0.229374 -0.115667 -0.302788 22 -0.000001 0.000001 0.441602 0.448715 0.219489 0.584976 23 0.000915 -0.001502 0.000000 0.000000 0.000000 0.000000 24 0.000000 -0.000002 -0.032147 0.033157 -0.040298 0.017658 25 0.000001 0.000000 0.033298 -0.031893 0.044439 -0.014796 26 -0.065350 0.065097 -0.000000 0.000000 -0.000001 0.000000 27 -0.301905 0.301033 0.081457 -0.086938 0.093252 -0.050613 28 0.010983 -0.011361 0.001444 -0.002661 0.001974 -0.002451 29 0.396703 -0.395273 -0.121072 0.126211 -0.139768 0.069519 30 0.301897 -0.301014 0.081454 -0.086934 0.093252 -0.050612 31 -0.010983 0.011362 0.001444 -0.002661 0.001974 -0.002451 32 0.396712 -0.395268 0.121074 -0.126212 0.139775 -0.069521 33 0.000003 0.000002 0.228540 -0.221624 0.311360 -0.108175 34 -0.000006 -0.000005 -0.393305 0.382141 -0.530074 0.188648 35 -0.010867 0.011023 0.000003 -0.000003 0.000004 -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) : -157.1750996383 Translational Energy (Hartree) : 0.0014162714 Rotational Energy (Hartree) : 0.0014162714 Vibrational Energy (Hartree) : 0.0025652040 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 6 154.981706 7 157.726870 8 299.373193 9 404.150283 10 568.344966 11 695.057740 12 892.968378 13 995.162835 14 1019.790235 15 1036.445420 16 1085.655455 17 1086.600806 18 1172.141102 19 1293.163431 20 1411.033178 21 1449.004081 22 1464.559190 23 1504.523941 24 1504.787266 25 1510.919820 26 1519.123944 27 1799.622679 28 3075.167509 29 3078.637435 30 3139.029057 31 3139.075121 32 3168.302378 33 3180.438659 34 3183.162465 35 3199.739283 Zero Point Energy (Hartree) : 0.1097819101 Inner Energy (Hartree) : -157.0599199814 Enthalpy (Hartree) : -157.0589757724 Electronic entropy : 0.0000000000 Rotational entropy : 0.0109266932 Vibrational entropy : 0.0042933134 Translational entropy : 0.0109266932 Entropy : 0.0332727970 Gibbs Energy (Hartree) : -157.0922485694 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 1.585139146774 -0.523431800055 0.000010969719 1 H 2.239569577088 -0.506799173772 -0.880425554728 2 H 1.047094840520 -1.475606405503 -0.000098166107 3 H 2.239413206808 -0.506912208330 0.880567061644 4 C 0.667605303368 0.666673930914 0.000005078993 5 H 1.170422897133 1.634855421246 0.000012700978 6 C -0.667605495569 0.666674585212 -0.000002934099 7 H -1.170423308430 1.634855808777 -0.000003930718 8 C -1.585138475614 -0.523431762830 -0.000012050225 9 H -2.239499896372 -0.506854681256 0.880477476062 10 H -2.239482785867 -0.506857493379 -0.880514432431 11 H -1.047094009840 -1.475606221023 -0.000003219088 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 3 Coordinates: 0 C 1.584309580057 -0.523804451089 0.000012287472 1 H 2.238636669355 -0.507721294360 -0.880379951307 2 H 1.044347907046 -1.474652281882 -0.000081701958 3 H 2.238502856795 -0.507820118097 0.880506844750 4 C 0.667664625850 0.667353397234 0.000008099333 5 H 1.170604915084 1.635424839398 0.000017416367 6 C -0.667664758261 0.667353708123 -0.000001674024 7 H -1.170605200111 1.635425009036 -0.000001283370 8 C -1.584309148112 -0.523804514897 -0.000014719922 9 H -2.238579984332 -0.507771613761 0.880420736521 10 H -2.238559182114 -0.507770513542 -0.880465693780 11 H -1.044347281258 -1.474652166163 -0.000007360083