Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5728. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Mar-2018 ****************************************** %chk=C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Exercise 2\Endo Product\End o Product\SPE Endo Oxone SM B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultrafine pop =full ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.10721 0.73093 1.3827 C -1.60246 1.42096 0.34479 C -1.60246 -1.42096 0.34478 C -1.1072 -0.73093 1.3827 H -0.68556 1.22535 2.25499 H -0.68555 -1.22536 2.25499 C 1.46689 0.67273 -1.15582 H 1.12332 1.44962 -1.80204 C 1.46689 -0.67273 -1.15582 H 1.12332 -1.44961 -1.80204 H -1.60309 -2.50962 0.32733 H -1.60309 2.50962 0.32733 C -2.19364 -0.77153 -0.87087 H -1.64864 -1.1369 -1.76611 H -3.23693 -1.13458 -0.98891 C -2.19364 0.77153 -0.87087 H -1.64863 1.1369 -1.76611 H -3.23692 1.13458 -0.98891 O 2.08012 1.16687 0.00583 O 2.08012 -1.16687 0.00583 C 2.44697 0. 0.80012 H 3.53594 0. 0.93071 H 1.83925 0. 1.71509 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107206 0.730929 1.382704 2 6 0 -1.602463 1.420959 0.344787 3 6 0 -1.602463 -1.420959 0.344784 4 6 0 -1.107204 -0.730930 1.382702 5 1 0 -0.685555 1.225354 2.254988 6 1 0 -0.685552 -1.225357 2.254986 7 6 0 1.466887 0.672732 -1.155819 8 1 0 1.123318 1.449615 -1.802038 9 6 0 1.466887 -0.672732 -1.155819 10 1 0 1.123317 -1.449614 -1.802038 11 1 0 -1.603091 -2.509623 0.327328 12 1 0 -1.603092 2.509622 0.327331 13 6 0 -2.193642 -0.771526 -0.870866 14 1 0 -1.648641 -1.136896 -1.766113 15 1 0 -3.236927 -1.134577 -0.988906 16 6 0 -2.193640 0.771526 -0.870867 17 1 0 -1.648633 1.136895 -1.766112 18 1 0 -3.236922 1.134580 -0.988911 19 8 0 2.080115 1.166867 0.005832 20 8 0 2.080115 -1.166867 0.005832 21 6 0 2.446967 -0.000001 0.800123 22 1 0 3.535940 0.000000 0.930711 23 1 0 1.839253 0.000000 1.715090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341153 0.000000 3 C 2.439914 2.841918 0.000000 4 C 1.461859 2.439913 1.341154 0.000000 5 H 1.087716 2.127874 3.390070 2.183052 0.000000 6 H 2.183054 3.390070 2.127876 1.087717 2.450711 7 C 3.615721 3.497509 4.007026 3.878183 4.070872 8 H 3.954027 3.469807 4.503212 4.457867 4.447671 9 C 3.878185 4.007028 3.497508 3.615719 4.457504 10 H 4.457867 4.503213 3.469804 3.954023 5.185261 11 H 3.443965 3.930621 1.088804 2.126844 4.302069 12 H 2.126844 1.088803 3.930620 3.443964 2.491401 13 C 2.918269 2.575713 1.499687 2.502112 4.004100 14 H 3.700942 3.316723 2.130425 3.220714 4.762039 15 H 3.693286 3.313755 2.128900 3.212970 4.754116 16 C 2.502113 1.499689 2.575711 2.918268 3.500179 17 H 3.220713 2.130427 3.316720 3.700938 4.135770 18 H 3.212971 2.128901 3.313756 3.693288 4.128025 19 O 3.499262 3.706863 4.513658 3.956818 3.565257 20 O 3.956820 4.513659 3.706863 3.499259 4.293059 21 C 3.675024 4.315593 4.315592 3.675022 3.664808 22 H 4.722008 5.363359 5.363359 4.722006 4.590885 23 H 3.053909 3.967652 3.967653 3.053907 2.857908 6 7 8 9 10 6 H 0.000000 7 C 4.457502 0.000000 8 H 5.185261 1.067326 0.000000 9 C 4.070870 1.345464 2.244993 0.000000 10 H 4.447667 2.244993 2.899229 1.067326 0.000000 11 H 2.491402 4.663890 5.257668 3.872810 3.618165 12 H 4.302069 3.872812 3.618168 4.663891 5.257668 13 C 3.500178 3.945447 4.099118 3.672932 3.511282 14 H 4.135771 3.654275 3.791449 3.208492 2.789773 15 H 4.128025 5.041834 5.133319 4.729379 4.446590 16 C 4.004101 3.672930 3.511281 3.945445 4.099115 17 H 4.762036 3.208484 2.789766 3.654268 3.791441 18 H 4.754120 4.729374 4.446585 5.041830 5.133315 19 O 4.293058 1.403443 2.064897 2.260444 3.321119 20 O 3.565253 2.260444 3.321119 1.403443 2.064898 21 C 3.664805 2.288850 3.259551 2.288850 3.259550 22 H 4.590882 3.014491 3.923015 3.014491 3.923015 23 H 2.857906 2.972094 3.870935 2.972094 3.870935 11 12 13 14 15 11 H 0.000000 12 H 5.019245 0.000000 13 C 2.192122 3.542648 0.000000 14 H 2.503787 4.204959 1.109950 0.000000 15 H 2.508514 4.205007 1.110938 1.768250 0.000000 16 C 3.542648 2.192123 1.543052 2.177284 2.176146 17 H 4.204956 2.503789 2.177285 2.273791 2.878595 18 H 4.205009 2.508512 2.176145 2.878590 2.269157 19 O 5.214014 3.933493 4.773988 4.727656 5.878527 20 O 3.933492 5.214014 4.380627 4.128475 5.409388 21 C 4.787975 4.787976 4.992265 4.965088 6.065850 22 H 5.750819 5.750819 6.055497 5.953593 7.130492 23 H 4.480382 4.480381 4.852490 5.057342 5.862292 16 17 18 19 20 16 C 0.000000 17 H 1.109951 0.000000 18 H 1.110937 1.768250 0.000000 19 O 4.380625 4.128468 5.409384 0.000000 20 O 4.773987 4.727649 5.878525 2.333734 0.000000 21 C 4.992263 4.965081 6.065848 1.458444 1.458443 22 H 6.055495 5.953586 7.130489 2.082404 2.082404 23 H 4.852489 5.057336 5.862290 2.083544 2.083544 21 22 23 21 C 0.000000 22 H 1.096775 0.000000 23 H 1.098399 1.869224 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107206 0.730929 1.382704 2 6 0 -1.602463 1.420959 0.344787 3 6 0 -1.602463 -1.420959 0.344784 4 6 0 -1.107204 -0.730930 1.382702 5 1 0 -0.685555 1.225354 2.254988 6 1 0 -0.685552 -1.225357 2.254986 7 6 0 1.466887 0.672732 -1.155819 8 1 0 1.123318 1.449615 -1.802038 9 6 0 1.466887 -0.672732 -1.155819 10 1 0 1.123317 -1.449614 -1.802038 11 1 0 -1.603091 -2.509623 0.327328 12 1 0 -1.603092 2.509622 0.327331 13 6 0 -2.193642 -0.771526 -0.870866 14 1 0 -1.648641 -1.136896 -1.766113 15 1 0 -3.236927 -1.134577 -0.988906 16 6 0 -2.193640 0.771526 -0.870867 17 1 0 -1.648633 1.136895 -1.766112 18 1 0 -3.236922 1.134580 -0.988911 19 8 0 2.080115 1.166867 0.005832 20 8 0 2.080115 -1.166867 0.005832 21 6 0 2.446967 -0.000001 0.800123 22 1 0 3.535940 0.000000 0.930711 23 1 0 1.839253 0.000000 1.715090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7388554 0.7713129 0.7488588 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.092315957021 1.381255923614 2.612931836755 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.092315957021 1.381255923614 2.612931836755 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.092315957021 1.381255923614 2.612931836755 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.092315957021 1.381255923614 2.612931836755 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.028216057751 2.685223643260 0.651552958088 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.028216057751 2.685223643260 0.651552958088 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.028216057751 2.685223643260 0.651552958088 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.028216057751 2.685223643260 0.651552958088 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.028216035778 -2.685223068858 0.651547288910 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.028216035778 -2.685223068858 0.651547288910 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.028216035778 -2.685223068858 0.651547288910 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.028216035778 -2.685223068858 0.651547288910 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.092312166266 -1.381257231280 2.612928057302 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.092312166266 -1.381257231280 2.612928057302 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.092312166266 -1.381257231280 2.612928057302 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.092312166266 -1.381257231280 2.612928057302 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -1.295511047186 2.315583770126 4.261309706853 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -1.295511047186 2.315583770126 4.261309706853 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -1.295505359060 -2.315588850724 4.261305927400 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -1.295505359060 -2.315588850724 4.261305927400 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 2.772014854007 1.271279551761 -2.184181415277 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 2.772014854007 1.271279551761 -2.184181415277 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 2.772014854007 1.271279551761 -2.184181415277 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 2.772014854007 1.271279551761 -2.184181415277 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 2.122763530251 2.739375656399 -3.405358347144 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 2.122763530251 2.739375656399 -3.405358347144 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 2.772014864410 -1.271278929896 -2.184181415277 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 2.772014864410 -1.271278929896 -2.184181415277 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 2.772014864410 -1.271278929896 -2.184181415277 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 2.772014864410 -1.271278929896 -2.184181415277 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.122761662941 -2.739373150121 -3.405358347144 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.122761662941 -2.739373150121 -3.405358347144 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.029402775372 -4.742499879595 0.618560229534 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.029402775372 -4.742499879595 0.618560229534 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -3.029404703905 4.742498564261 0.618565898713 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -3.029404703905 4.742498564261 0.618565898713 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -4.145382446312 -1.457972561771 -1.645698284532 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -4.145382446312 -1.457972561771 -1.645698284532 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -4.145382446312 -1.457972561771 -1.645698284532 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -4.145382446312 -1.457972561771 -1.645698284532 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.115479811339 -2.148421794729 -3.337469935820 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.115479811339 -2.148421794729 -3.337469935820 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -6.116905372053 -2.144039532107 -1.868761557258 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -6.116905372053 -2.144039532107 -1.868761557258 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -4.145378678790 1.457973127031 -1.645700174259 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -4.145378678790 1.457973127031 -1.645700174259 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -4.145378678790 1.457973127031 -1.645700174259 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -4.145378678790 1.457973127031 -1.645700174259 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.115464711110 2.148420478691 -3.337468046094 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.115464711110 2.148420478691 -3.337468046094 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -6.116895940967 2.144045750413 -1.868771005889 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -6.116895940967 2.144045750413 -1.868771005889 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.930847827204 2.205059379175 0.011020836716 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.930847827204 2.205059379175 0.011020836716 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.930847827204 2.205059379175 0.011020836716 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.930847827204 2.205059379175 0.011020836716 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.930847845247 -2.205058747828 0.011020836716 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.930847845247 -2.205058747828 0.011020836716 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.930847845247 -2.205058747828 0.011020836716 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.930847845247 -2.205058747828 0.011020836716 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.624097647527 -0.000001571216 1.512013296532 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.624097647527 -0.000001571216 1.512013296532 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.624097647527 -0.000001571216 1.512013296532 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.624097647527 -0.000001571216 1.512013296532 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.681958383634 0.000000326930 1.758788852773 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.681958383634 0.000000326930 1.758788852773 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 3.475684620406 0.000000313811 3.241050347160 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 3.475684620406 0.000000313811 3.241050347160 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 609.9073618434 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.65D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.519452772 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16769 -19.16768 -10.28979 -10.23151 -10.23071 Alpha occ. eigenvalues -- -10.18733 -10.18714 -10.17945 -10.17944 -10.17583 Alpha occ. eigenvalues -- -10.17550 -1.08450 -0.99523 -0.82784 -0.75963 Alpha occ. eigenvalues -- -0.73684 -0.73547 -0.64064 -0.61347 -0.60681 Alpha occ. eigenvalues -- -0.58521 -0.52902 -0.49953 -0.49466 -0.46635 Alpha occ. eigenvalues -- -0.45219 -0.44223 -0.43043 -0.42092 -0.40666 Alpha occ. eigenvalues -- -0.38429 -0.38099 -0.36096 -0.34974 -0.34417 Alpha occ. eigenvalues -- -0.33377 -0.32714 -0.31520 -0.30055 -0.19834 Alpha occ. eigenvalues -- -0.18601 Alpha virt. eigenvalues -- -0.01744 0.04175 0.07923 0.10451 0.10503 Alpha virt. eigenvalues -- 0.10896 0.11655 0.13039 0.13416 0.13626 Alpha virt. eigenvalues -- 0.16073 0.16097 0.16915 0.17952 0.18984 Alpha virt. eigenvalues -- 0.19721 0.19852 0.23687 0.24334 0.25644 Alpha virt. eigenvalues -- 0.27592 0.32935 0.34986 0.39116 0.42364 Alpha virt. eigenvalues -- 0.45995 0.48656 0.49536 0.50612 0.52957 Alpha virt. eigenvalues -- 0.53762 0.53825 0.54369 0.56005 0.58671 Alpha virt. eigenvalues -- 0.59202 0.60555 0.60874 0.63022 0.64589 Alpha virt. eigenvalues -- 0.67251 0.68325 0.70194 0.70603 0.73042 Alpha virt. eigenvalues -- 0.74673 0.76356 0.78517 0.81307 0.82482 Alpha virt. eigenvalues -- 0.82522 0.82915 0.85256 0.85963 0.87152 Alpha virt. eigenvalues -- 0.88345 0.88442 0.91356 0.91861 0.93568 Alpha virt. eigenvalues -- 0.93864 0.94985 0.95105 0.95647 0.95685 Alpha virt. eigenvalues -- 0.99471 1.03012 1.06462 1.07819 1.08334 Alpha virt. eigenvalues -- 1.09624 1.15870 1.18475 1.20816 1.21571 Alpha virt. eigenvalues -- 1.22164 1.27301 1.33768 1.37116 1.41050 Alpha virt. eigenvalues -- 1.41809 1.45806 1.46878 1.49862 1.50835 Alpha virt. eigenvalues -- 1.51966 1.56488 1.58500 1.69957 1.70038 Alpha virt. eigenvalues -- 1.71051 1.74761 1.84331 1.84735 1.87773 Alpha virt. eigenvalues -- 1.89284 1.89897 1.90685 1.92091 1.92262 Alpha virt. eigenvalues -- 1.94925 1.99121 2.00659 2.02299 2.05112 Alpha virt. eigenvalues -- 2.05603 2.13458 2.15736 2.18081 2.18304 Alpha virt. eigenvalues -- 2.19754 2.20478 2.23552 2.24033 2.27750 Alpha virt. eigenvalues -- 2.34235 2.35714 2.37021 2.39584 2.44231 Alpha virt. eigenvalues -- 2.49683 2.52679 2.55886 2.56440 2.59805 Alpha virt. eigenvalues -- 2.64431 2.67149 2.68113 2.71400 2.71781 Alpha virt. eigenvalues -- 2.73258 2.77632 2.83859 2.88269 2.98723 Alpha virt. eigenvalues -- 3.10312 3.23434 3.93410 3.99714 4.10401 Alpha virt. eigenvalues -- 4.16756 4.19043 4.20086 4.31144 4.36430 Alpha virt. eigenvalues -- 4.40168 4.41824 4.68762 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16769 -19.16768 -10.28979 -10.23151 -10.23071 1 1 C 1S -0.00001 0.00000 -0.00003 -0.00005 0.00008 2 2S -0.00004 0.00000 -0.00006 -0.00002 0.00012 3 2PX -0.00003 0.00001 -0.00003 -0.00004 0.00004 4 2PY -0.00001 0.00002 0.00000 0.00000 0.00001 5 2PZ 0.00001 0.00000 0.00000 0.00006 -0.00007 6 3S 0.00052 -0.00012 0.00065 0.00002 -0.00076 7 3PX 0.00001 0.00001 -0.00003 0.00003 -0.00006 8 3PY -0.00004 -0.00007 0.00018 -0.00001 0.00036 9 3PZ -0.00024 0.00005 -0.00014 -0.00005 0.00031 10 4XX -0.00004 0.00001 -0.00006 -0.00004 0.00009 11 4YY -0.00002 0.00000 -0.00003 -0.00003 0.00005 12 4ZZ -0.00001 -0.00001 -0.00002 -0.00004 0.00006 13 4XY -0.00001 0.00000 0.00000 -0.00001 0.00003 14 4XZ 0.00001 -0.00001 0.00001 0.00001 -0.00002 15 4YZ 0.00000 0.00000 -0.00001 -0.00002 0.00000 16 2 C 1S 0.00001 0.00000 0.00002 -0.00008 0.00009 17 2S 0.00004 -0.00002 0.00005 -0.00007 0.00010 18 2PX 0.00000 0.00000 0.00001 -0.00009 0.00009 19 2PY -0.00001 0.00000 -0.00001 0.00003 -0.00006 20 2PZ -0.00001 0.00001 -0.00001 0.00003 -0.00003 21 3S -0.00048 0.00017 -0.00051 0.00039 -0.00025 22 3PX -0.00007 0.00002 -0.00012 0.00015 -0.00012 23 3PY 0.00022 -0.00004 0.00020 -0.00004 0.00004 24 3PZ -0.00001 0.00002 -0.00016 -0.00007 0.00004 25 4XX 0.00001 -0.00001 0.00002 -0.00007 0.00010 26 4YY 0.00001 -0.00001 0.00002 -0.00008 0.00009 27 4ZZ 0.00002 0.00000 0.00001 -0.00006 0.00007 28 4XY 0.00001 0.00000 0.00001 -0.00001 0.00001 29 4XZ -0.00001 0.00000 -0.00001 0.00002 -0.00003 30 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00001 31 3 C 1S -0.00001 0.00000 0.00002 -0.00008 -0.00009 32 2S -0.00005 -0.00002 0.00005 -0.00007 -0.00010 33 2PX 0.00000 0.00000 0.00001 -0.00009 -0.00009 34 2PY -0.00001 0.00000 0.00001 -0.00003 -0.00006 35 2PZ 0.00001 0.00001 -0.00001 0.00003 0.00003 36 3S 0.00049 0.00014 -0.00051 0.00039 0.00025 37 3PX 0.00008 0.00001 -0.00012 0.00015 0.00012 38 3PY 0.00022 0.00002 -0.00020 0.00004 0.00004 39 3PZ 0.00001 0.00002 -0.00016 -0.00007 -0.00004 40 4XX -0.00001 0.00000 0.00002 -0.00007 -0.00010 41 4YY -0.00001 -0.00001 0.00002 -0.00008 -0.00009 42 4ZZ -0.00002 0.00000 0.00001 -0.00006 -0.00007 43 4XY 0.00001 0.00000 -0.00001 0.00001 0.00001 44 4XZ 0.00001 0.00000 -0.00001 0.00002 0.00003 45 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 46 4 C 1S 0.00001 0.00000 -0.00003 -0.00005 -0.00008 47 2S 0.00004 0.00000 -0.00006 -0.00002 -0.00012 48 2PX 0.00003 0.00001 -0.00003 -0.00004 -0.00004 49 2PY -0.00001 -0.00002 0.00000 0.00000 0.00001 50 2PZ -0.00001 0.00000 0.00000 0.00006 0.00007 51 3S -0.00053 -0.00009 0.00065 0.00002 0.00076 52 3PX -0.00001 0.00001 -0.00003 0.00003 0.00006 53 3PY -0.00003 0.00007 -0.00018 0.00001 0.00036 54 3PZ 0.00024 0.00003 -0.00014 -0.00005 -0.00031 55 4XX 0.00004 0.00001 -0.00006 -0.00004 -0.00009 56 4YY 0.00002 0.00000 -0.00003 -0.00003 -0.00005 57 4ZZ 0.00001 -0.00001 -0.00002 -0.00004 -0.00006 58 4XY -0.00001 0.00000 0.00000 0.00001 0.00003 59 4XZ -0.00001 -0.00001 0.00001 0.00001 0.00002 60 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 61 5 H 1S -0.00001 0.00001 0.00003 0.00002 0.00000 62 2S 0.00002 -0.00001 -0.00022 -0.00002 -0.00008 63 6 H 1S 0.00001 0.00001 0.00003 0.00002 0.00000 64 2S -0.00002 0.00000 -0.00022 -0.00002 0.00008 65 7 C 1S -0.00001 -0.00001 -0.00011 0.70185 -0.70217 66 2S -0.00013 0.00022 -0.00035 0.03416 -0.03493 67 2PX -0.00013 0.00009 0.00001 0.00028 -0.00030 68 2PY -0.00008 0.00014 0.00015 0.00044 0.00012 69 2PZ -0.00025 0.00018 0.00001 0.00064 -0.00066 70 3S 0.00162 -0.00129 0.00046 -0.00489 0.01257 71 3PX 0.00067 -0.00023 0.00046 -0.00001 0.00013 72 3PY 0.00020 -0.00054 -0.00079 -0.00027 -0.00336 73 3PZ 0.00129 -0.00042 0.00091 -0.00023 0.00064 74 4XX -0.00007 0.00001 -0.00009 -0.00682 0.00658 75 4YY -0.00015 -0.00002 -0.00002 -0.00656 0.00615 76 4ZZ -0.00012 0.00006 0.00009 -0.00661 0.00631 77 4XY -0.00002 0.00006 -0.00001 0.00000 0.00005 78 4XZ -0.00005 0.00004 0.00013 0.00019 -0.00025 79 4YZ -0.00004 0.00010 -0.00002 -0.00001 0.00005 80 8 H 1S 0.00000 0.00012 0.00007 -0.00043 0.00037 81 2S 0.00020 0.00015 0.00062 0.00121 -0.00087 82 9 C 1S 0.00001 -0.00001 -0.00011 0.70183 0.70218 83 2S 0.00015 0.00021 -0.00035 0.03416 0.03493 84 2PX 0.00014 0.00009 0.00001 0.00028 0.00030 85 2PY -0.00009 -0.00013 -0.00015 -0.00044 0.00012 86 2PZ 0.00026 0.00016 0.00001 0.00064 0.00066 87 3S -0.00170 -0.00119 0.00046 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0.00404 155 4YZ 0.00917 156 20 O 1S 1.99242 157 2S 0.90308 158 2PX 1.06955 159 2PY 0.95053 160 2PZ 0.87493 161 3S 1.01137 162 3PX 0.64186 163 3PY 0.56889 164 3PZ 0.46614 165 4XX -0.01012 166 4YY -0.00024 167 4ZZ 0.00541 168 4XY 0.00486 169 4XZ 0.00404 170 4YZ 0.00917 171 21 C 1S 1.99199 172 2S 0.71479 173 2PX 0.76605 174 2PY 0.51528 175 2PZ 0.67472 176 3S 0.47393 177 3PX 0.27239 178 3PY 0.10718 179 3PZ 0.20377 180 4XX 0.01359 181 4YY 0.00067 182 4ZZ 0.00701 183 4XY 0.01161 184 4XZ 0.01316 185 4YZ 0.02115 186 22 H 1S 0.53884 187 2S 0.30739 188 23 H 1S 0.53872 189 2S 0.31117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826235 0.676576 -0.029422 0.415638 0.361491 -0.051777 2 C 0.676576 4.890418 -0.030630 -0.029422 -0.049094 0.006498 3 C -0.029422 -0.030630 4.890417 0.676575 0.006498 -0.049094 4 C 0.415638 -0.029422 0.676575 4.826236 -0.051777 0.361491 5 H 0.361491 -0.049094 0.006498 -0.051777 0.620750 -0.006485 6 H -0.051777 0.006498 -0.049094 0.361491 -0.006485 0.620750 7 C 0.001368 0.002711 -0.000638 -0.001203 0.000021 0.000035 8 H -0.000074 -0.000011 0.000008 0.000001 -0.000005 0.000000 9 C -0.001203 -0.000638 0.002711 0.001368 0.000035 0.000021 10 H 0.000001 0.000008 -0.000011 -0.000074 0.000000 -0.000005 11 H 0.005699 0.000072 0.360422 -0.035563 -0.000159 -0.008144 12 H -0.035563 0.360422 0.000072 0.005699 -0.008144 -0.000159 13 C -0.033233 -0.028044 0.374087 -0.022524 -0.000129 0.006606 14 H 0.001431 0.001849 -0.035343 -0.001573 0.000014 -0.000170 15 H 0.001532 0.001767 -0.034430 -0.001846 0.000013 -0.000173 16 C -0.022524 0.374086 -0.028044 -0.033233 0.006606 -0.000129 17 H -0.001573 -0.035343 0.001849 0.001431 -0.000170 0.000014 18 H -0.001846 -0.034430 0.001767 0.001532 -0.000173 0.000013 19 O 0.001186 -0.000714 0.000016 -0.000120 0.000000 -0.000017 20 O -0.000120 0.000016 -0.000714 0.001186 -0.000017 0.000000 21 C -0.000210 0.000058 0.000058 -0.000210 -0.000190 -0.000190 22 H 0.000058 0.000003 0.000003 0.000058 -0.000005 -0.000005 23 H 0.000721 0.000191 0.000191 0.000721 0.001048 0.001048 7 8 9 10 11 12 1 C 0.001368 -0.000074 -0.001203 0.000001 0.005699 -0.035563 2 C 0.002711 -0.000011 -0.000638 0.000008 0.000072 0.360422 3 C -0.000638 0.000008 0.002711 -0.000011 0.360422 0.000072 4 C -0.001203 0.000001 0.001368 -0.000074 -0.035563 0.005699 5 H 0.000021 -0.000005 0.000035 0.000000 -0.000159 -0.008144 6 H 0.000035 0.000000 0.000021 -0.000005 -0.008144 -0.000159 7 C 4.817535 0.372752 0.617579 -0.040905 -0.000008 -0.000114 8 H 0.372752 0.534577 -0.040905 0.000583 0.000000 0.000042 9 C 0.617579 -0.040905 4.817535 0.372752 -0.000114 -0.000008 10 H -0.040905 0.000583 0.372752 0.534577 0.000042 0.000000 11 H -0.000008 0.000000 -0.000114 0.000042 0.609653 0.000008 12 H -0.000114 0.000042 -0.000008 0.000000 0.000008 0.609652 13 C 0.000022 -0.000065 -0.000961 0.000155 -0.057087 0.004683 14 H 0.000478 -0.000057 0.001460 0.001669 -0.000942 -0.000148 15 H 0.000032 0.000001 0.000092 -0.000008 -0.000660 -0.000149 16 C -0.000961 0.000155 0.000022 -0.000065 0.004683 -0.057087 17 H 0.001460 0.001669 0.000478 -0.000057 -0.000148 -0.000942 18 H 0.000092 -0.000008 0.000032 0.000001 -0.000149 -0.000660 19 O 0.242530 -0.037367 -0.039724 0.002650 0.000000 0.000006 20 O -0.039724 0.002650 0.242530 -0.037367 0.000006 0.000000 21 C -0.055657 0.006347 -0.055657 0.006347 0.000005 0.000005 22 H 0.004976 -0.000189 0.004976 -0.000189 0.000000 0.000000 23 H 0.005274 -0.000169 0.005274 -0.000169 -0.000007 -0.000007 13 14 15 16 17 18 1 C -0.033233 0.001431 0.001532 -0.022524 -0.001573 -0.001846 2 C -0.028044 0.001849 0.001767 0.374086 -0.035343 -0.034430 3 C 0.374087 -0.035343 -0.034430 -0.028044 0.001849 0.001767 4 C -0.022524 -0.001573 -0.001846 -0.033233 0.001431 0.001532 5 H -0.000129 0.000014 0.000013 0.006606 -0.000170 -0.000173 6 H 0.006606 -0.000170 -0.000173 -0.000129 0.000014 0.000013 7 C 0.000022 0.000478 0.000032 -0.000961 0.001460 0.000092 8 H -0.000065 -0.000057 0.000001 0.000155 0.001669 -0.000008 9 C -0.000961 0.001460 0.000092 0.000022 0.000478 0.000032 10 H 0.000155 0.001669 -0.000008 -0.000065 -0.000057 0.000001 11 H -0.057087 -0.000942 -0.000660 0.004683 -0.000148 -0.000149 12 H 0.004683 -0.000148 -0.000149 -0.057087 -0.000942 -0.000660 13 C 5.061587 0.361185 0.363002 0.339960 -0.032763 -0.033147 14 H 0.361185 0.612519 -0.039913 -0.032763 -0.013167 0.005107 15 H 0.363002 -0.039913 0.606874 -0.033147 0.005107 -0.012634 16 C 0.339960 -0.032763 -0.033147 5.061588 0.361185 0.363003 17 H -0.032763 -0.013167 0.005107 0.361185 0.612519 -0.039913 18 H -0.033147 0.005107 -0.012634 0.363003 -0.039913 0.606873 19 O -0.000010 -0.000009 0.000000 -0.000054 -0.000026 -0.000002 20 O -0.000054 -0.000026 -0.000002 -0.000010 -0.000009 0.000000 21 C -0.000016 -0.000008 0.000000 -0.000016 -0.000008 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000019 0.000002 0.000001 0.000019 0.000002 0.000001 19 20 21 22 23 1 C 0.001186 -0.000120 -0.000210 0.000058 0.000721 2 C -0.000714 0.000016 0.000058 0.000003 0.000191 3 C 0.000016 -0.000714 0.000058 0.000003 0.000191 4 C -0.000120 0.001186 -0.000210 0.000058 0.000721 5 H 0.000000 -0.000017 -0.000190 -0.000005 0.001048 6 H -0.000017 0.000000 -0.000190 -0.000005 0.001048 7 C 0.242530 -0.039724 -0.055657 0.004976 0.005274 8 H -0.037367 0.002650 0.006347 -0.000189 -0.000169 9 C -0.039724 0.242530 -0.055657 0.004976 0.005274 10 H 0.002650 -0.037367 0.006347 -0.000189 -0.000169 11 H 0.000000 0.000006 0.000005 0.000000 -0.000007 12 H 0.000006 0.000000 0.000005 0.000000 -0.000007 13 C -0.000010 -0.000054 -0.000016 0.000000 0.000019 14 H -0.000009 -0.000026 -0.000008 0.000000 0.000002 15 H 0.000000 -0.000002 0.000000 0.000000 0.000001 16 C -0.000054 -0.000010 -0.000016 0.000000 0.000019 17 H -0.000026 -0.000009 -0.000008 0.000000 0.000002 18 H -0.000002 0.000000 0.000000 0.000000 0.000001 19 O 8.192275 -0.038530 0.254355 -0.040436 -0.044117 20 O -0.038530 8.192273 0.254356 -0.040436 -0.044117 21 C 0.254355 0.254356 4.663015 0.360495 0.354433 22 H -0.040436 -0.040436 0.360495 0.618721 -0.061799 23 H -0.044117 -0.044117 0.354433 -0.061799 0.631334 Mulliken charges: 1 1 C -0.114391 2 C -0.106348 3 C -0.106347 4 C -0.114392 5 H 0.119872 6 H 0.119872 7 C 0.072345 8 H 0.160066 9 C 0.072345 10 H 0.160066 11 H 0.122392 12 H 0.122392 13 C -0.303275 14 H 0.138406 15 H 0.144540 16 C -0.303275 17 H 0.138406 18 H 0.144540 19 O -0.491894 20 O -0.491893 21 C 0.212689 22 H 0.153772 23 H 0.150110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005480 2 C 0.016045 3 C 0.016045 4 C 0.005480 7 C 0.232411 9 C 0.232411 13 C -0.020328 16 C -0.020328 19 O -0.491894 20 O -0.491893 21 C 0.516571 Electronic spatial extent (au): = 1775.7967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5781 Y= 0.0000 Z= -0.7142 Tot= 0.9189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3887 YY= -65.6824 ZZ= -59.8700 XY= 0.0000 XZ= 4.1027 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4083 YY= -1.7021 ZZ= 4.1104 XY= 0.0000 XZ= 4.1027 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.1905 YYY= 0.0000 ZZZ= 1.2624 XYY= -5.0017 XXY= 0.0000 XXZ= 2.1339 XZZ= 13.7221 YZZ= 0.0000 YYZ= -5.6878 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1368.6525 YYYY= -463.5962 ZZZZ= -443.4567 XXXY= -0.0001 XXXZ= 54.0189 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 8.1480 ZZZY= 0.0000 XXYY= -333.3216 XXZZ= -316.9883 YYZZ= -145.5189 XXYZ= 0.0000 YYXZ= -3.7808 ZZXY= 0.0000 N-N= 6.099073618434D+02 E-N=-2.384859457832D+03 KE= 4.957135142272D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.167686 29.027837 2 O -19.167683 29.027795 3 O -10.289785 15.889777 4 O -10.231510 15.875492 5 O -10.230707 15.888338 6 O -10.187334 15.881986 7 O -10.187142 15.888962 8 O -10.179448 15.880431 9 O -10.179444 15.878962 10 O -10.175834 15.878155 11 O -10.175503 15.886099 12 O -1.084503 2.291942 13 O -0.995232 2.777584 14 O -0.827838 1.427379 15 O -0.759633 1.736795 16 O -0.736844 1.476624 17 O -0.735467 1.564069 18 O -0.640643 1.924164 19 O -0.613475 1.445692 20 O -0.606806 1.716222 21 O -0.585211 1.398074 22 O -0.529020 1.296757 23 O -0.499532 1.007365 24 O -0.494661 1.129751 25 O -0.466349 1.319807 26 O -0.452195 0.889976 27 O -0.442232 1.660119 28 O -0.430426 1.794229 29 O -0.420917 1.388940 30 O -0.406662 1.221560 31 O -0.384294 1.894649 32 O -0.380994 1.347015 33 O -0.360961 1.039778 34 O -0.349741 1.388479 35 O -0.344165 2.502974 36 O -0.333771 2.223396 37 O -0.327139 1.388882 38 O -0.315201 1.357114 39 O -0.300553 1.045342 40 O -0.198336 1.213486 41 O -0.186014 1.984760 42 V -0.017435 1.241911 43 V 0.041749 1.634754 44 V 0.079233 0.906078 45 V 0.104507 1.753629 46 V 0.105029 0.915980 47 V 0.108963 1.518488 48 V 0.116552 1.037905 49 V 0.130394 1.834883 50 V 0.134160 0.983398 51 V 0.136257 1.227268 52 V 0.160729 1.179314 53 V 0.160970 1.271219 54 V 0.169150 1.956223 55 V 0.179523 1.359220 56 V 0.189844 1.524551 57 V 0.197209 1.690348 58 V 0.198518 1.213917 59 V 0.236868 1.338590 60 V 0.243335 1.312740 61 V 0.256445 1.365060 62 V 0.275918 1.698897 63 V 0.329348 1.946308 64 V 0.349860 1.467473 65 V 0.391158 2.251685 66 V 0.423644 1.744537 67 V 0.459949 2.129445 68 V 0.486561 1.633355 69 V 0.495357 1.788967 70 V 0.506122 2.317778 71 V 0.529575 2.302897 72 V 0.537621 1.830552 73 V 0.538245 2.223857 74 V 0.543688 2.168220 75 V 0.560048 1.984283 76 V 0.586706 1.839035 77 V 0.592018 2.207024 78 V 0.605545 1.959767 79 V 0.608735 2.361712 80 V 0.630219 2.294267 81 V 0.645894 2.374103 82 V 0.672506 1.965663 83 V 0.683247 2.469432 84 V 0.701938 2.078991 85 V 0.706032 2.353132 86 V 0.730420 2.218297 87 V 0.746731 2.452089 88 V 0.763556 2.424932 89 V 0.785169 2.335402 90 V 0.813072 2.429341 91 V 0.824824 2.657398 92 V 0.825216 2.607812 93 V 0.829154 2.373791 94 V 0.852563 2.720909 95 V 0.859631 2.595598 96 V 0.871517 2.749306 97 V 0.883453 2.671661 98 V 0.884420 2.632001 99 V 0.913560 2.460384 100 V 0.918608 2.406193 101 V 0.935678 2.130092 102 V 0.938640 2.596636 103 V 0.949846 2.627560 104 V 0.951046 2.546625 105 V 0.956470 2.578340 106 V 0.956847 2.741065 107 V 0.994710 3.147083 108 V 1.030118 2.824936 109 V 1.064623 2.378980 110 V 1.078190 2.896175 111 V 1.083337 2.436190 112 V 1.096237 2.548922 113 V 1.158702 2.731526 114 V 1.184753 2.444645 115 V 1.208163 2.445118 116 V 1.215709 2.352927 117 V 1.221638 2.548562 118 V 1.273012 2.397102 119 V 1.337683 2.406883 120 V 1.371158 3.011287 121 V 1.410498 2.683795 122 V 1.418085 2.503166 123 V 1.458057 2.691838 124 V 1.468782 2.620246 125 V 1.498621 2.569151 126 V 1.508349 2.648537 127 V 1.519657 2.714071 128 V 1.564878 2.867875 129 V 1.585005 2.694880 130 V 1.699567 2.896350 131 V 1.700376 2.950777 132 V 1.710512 2.989028 133 V 1.747612 2.837854 134 V 1.843309 2.966944 135 V 1.847354 3.116283 136 V 1.877727 3.327543 137 V 1.892835 3.248081 138 V 1.898970 3.169252 139 V 1.906853 3.421446 140 V 1.920913 3.867762 141 V 1.922624 3.448394 142 V 1.949251 3.429412 143 V 1.991211 3.304805 144 V 2.006590 3.389952 145 V 2.022985 3.519138 146 V 2.051122 3.751501 147 V 2.056031 3.492915 148 V 2.134581 3.617174 149 V 2.157362 3.475181 150 V 2.180812 3.641291 151 V 2.183038 3.628275 152 V 2.197538 3.470085 153 V 2.204781 3.489155 154 V 2.235520 3.449282 155 V 2.240331 3.535876 156 V 2.277503 3.744488 157 V 2.342349 3.584629 158 V 2.357137 3.665769 159 V 2.370214 3.658906 160 V 2.395843 3.678748 161 V 2.442315 3.819673 162 V 2.496830 3.883564 163 V 2.526791 3.765522 164 V 2.558861 4.226534 165 V 2.564402 4.304774 166 V 2.598055 3.867700 167 V 2.644312 4.226931 168 V 2.671486 4.652571 169 V 2.681134 4.304136 170 V 2.714003 4.241870 171 V 2.717813 4.244249 172 V 2.732580 4.447324 173 V 2.776318 4.824018 174 V 2.838591 4.593297 175 V 2.882694 4.581795 176 V 2.987227 4.850353 177 V 3.103119 4.800274 178 V 3.234340 5.031709 179 V 3.934105 10.568860 180 V 3.997145 10.829874 181 V 4.104015 10.262370 182 V 4.167558 10.221237 183 V 4.190431 10.216583 184 V 4.200864 10.115528 185 V 4.311440 10.216490 186 V 4.364296 10.192013 187 V 4.401678 10.242653 188 V 4.418237 10.301786 189 V 4.687616 10.562032 Total kinetic energy from orbitals= 4.957135142272D+02 1|1| IMPERIAL COLLEGE-DESKTOP-GQF47D5|SP|RB3LYP|6-31G(d)|C9H12O2|BHTTH |22-Mar-2018|0||# b3lyp/6-31g(d) geom=connectivity gfprint integral=gr id=ultrafine pop=full||Title Card Required||0,1|C,0,-1.107206,0.730929 ,1.382704|C,0,-1.602463,1.420959,0.344787|C,0,-1.602463,-1.420959,0.34 4784|C,0,-1.107204,-0.73093,1.382702|H,0,-0.685555,1.225354,2.254988|H ,0,-0.685552,-1.225357,2.254986|C,0,1.466887,0.672732,-1.155819|H,0,1. 123318,1.449615,-1.802038|C,0,1.466887,-0.672732,-1.155819|H,0,1.12331 7,-1.449614,-1.802038|H,0,-1.603091,-2.509623,0.327328|H,0,-1.603092,2 .509622,0.327331|C,0,-2.193642,-0.771526,-0.870866|H,0,-1.648641,-1.13 6896,-1.766113|H,0,-3.236927,-1.134577,-0.988906|C,0,-2.19364,0.771526 ,-0.870867|H,0,-1.648633,1.136895,-1.766112|H,0,-3.236922,1.13458,-0.9 88911|O,0,2.080115,1.166867,0.005832|O,0,2.080115,-1.166867,0.005832|C ,0,2.446967,-0.000001,0.800123|H,0,3.53594,0.,0.930711|H,0,1.839253,0. ,1.71509||Version=EM64W-G09RevD.01|State=1-A|HF=-500.5194528|RMSD=6.42 5e-009|Dipole=-0.2274569,-0.0000005,-0.2809844|Quadrupole=-1.790519,-1 .2654573,3.0559763,-0.0000062,3.0502603,-0.0000008|PG=C01 [X(C9H12O2)] ||@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 14:30:29 2018.