Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6840. 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 25-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 2\ (Energy_cal_gfprint)_for_cyclohexadiene_and_13dioxole.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 1.30493 0.26323 -0.98646 C 1.30493 -1.18911 -0.77799 C 0.15841 -1.88798 -0.81788 C 0.15841 0.96211 -0.94658 H 2.25566 0.76416 -1.15504 H 2.25566 -1.69003 -0.60942 H 0.16041 -2.96916 -0.69722 H 0.16041 2.04328 -1.06723 C -1.15048 0.26848 -0.64214 H -1.31605 0.29885 0.44859 H -1.9924 0.8092 -1.09025 C -1.15048 -1.19436 -1.12231 H -1.31605 -1.22473 -2.21304 H -1.9924 -1.73507 -0.6742 C 1.45893 -3.74977 -6.00089 C 1.56526 -2.42903 -6.11715 C 3.58955 -3.28907 -6.42724 O 2.71577 -4.34181 -6.0181 H 0.61294 -4.40399 -5.86217 H 0.83589 -1.63478 -6.10593 H 4.50106 -3.30933 -5.82373 O 2.89979 -2.05614 -6.21931 H 3.82454 -3.40242 -7.49991 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304934 0.263234 -0.986462 2 6 0 1.304934 -1.189109 -0.777992 3 6 0 0.158413 -1.887981 -0.817876 4 6 0 0.158413 0.962107 -0.946578 5 1 0 2.255659 0.764160 -1.155038 6 1 0 2.255659 -1.690034 -0.609416 7 1 0 0.160409 -2.969155 -0.697221 8 1 0 0.160409 2.043280 -1.067232 9 6 0 -1.150481 0.268483 -0.642139 10 1 0 -1.316051 0.298852 0.448592 11 1 0 -1.992401 0.809198 -1.090249 12 6 0 -1.150482 -1.194357 -1.122315 13 1 0 -1.316051 -1.224726 -2.213045 14 1 0 -1.992402 -1.735072 -0.674205 15 6 0 1.458930 -3.749774 -6.000885 16 6 0 1.565264 -2.429030 -6.117148 17 6 0 3.589552 -3.289073 -6.427235 18 8 0 2.715767 -4.341807 -6.018104 19 1 0 0.612942 -4.403992 -5.862168 20 1 0 0.835894 -1.634778 -6.105929 21 1 0 4.501057 -3.309333 -5.823730 22 8 0 2.899789 -2.056137 -6.219307 23 1 0 3.824541 -3.402417 -7.499914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467229 0.000000 3 C 2.443493 1.343325 0.000000 4 C 1.343326 2.443494 2.852992 0.000000 5 H 1.087760 2.204836 3.397936 2.116856 0.000000 6 H 2.204835 1.087760 2.116856 3.397936 2.514114 7 H 3.441211 2.117788 1.087887 3.939163 4.305498 8 H 2.117788 3.441211 3.939162 1.087886 2.456406 9 C 2.479445 2.858687 2.528720 1.512283 3.480022 10 H 2.988345 3.253935 2.925786 2.135521 3.942746 11 H 3.343840 3.868224 3.460486 2.161024 4.248793 12 C 2.858688 2.479446 1.512284 2.528720 3.929206 13 H 3.253935 2.988345 2.135521 2.925786 4.222814 14 H 3.868224 3.343841 2.161025 3.460486 4.952109 15 C 6.424359 5.818878 5.658728 7.031301 6.670279 16 C 5.800000 5.487419 5.509469 6.341438 5.941014 17 C 6.887698 6.445408 6.723146 7.738401 6.782627 18 O 6.965219 6.276044 6.293147 7.771225 7.066258 19 H 6.784863 6.055012 5.655245 7.291409 7.180905 20 H 5.480091 5.367079 5.337284 5.815643 5.681722 21 H 6.810110 6.337983 6.777712 7.803228 6.590284 22 O 5.941861 5.736132 6.059610 6.665329 5.832307 23 H 7.887362 7.512083 7.770692 8.685377 7.751078 6 7 8 9 10 6 H 0.000000 7 H 2.456406 0.000000 8 H 4.305497 5.026073 0.000000 9 C 3.929205 3.493389 2.247007 0.000000 10 H 4.222814 3.764663 2.742386 1.103643 0.000000 11 H 4.952108 4.366350 2.481548 1.096360 1.756682 12 C 3.480023 2.247009 3.493388 1.539633 2.173668 13 H 3.942746 2.742387 3.764663 2.173668 3.066854 14 H 4.248794 2.481549 4.366350 2.173498 2.419704 15 C 5.826255 5.515830 7.719234 7.188294 8.104791 16 C 5.599811 5.625031 6.890343 6.680387 7.671522 17 C 6.179258 6.685390 8.301966 8.281996 9.176881 18 O 6.041316 6.060184 8.474097 8.068683 8.922411 19 H 6.136407 5.379612 8.047578 7.224292 8.103298 20 H 5.677187 5.611682 6.274780 6.117279 7.164603 21 H 5.903644 6.725923 8.373528 8.461060 9.284383 22 O 5.658605 6.231472 7.131150 7.274156 8.232870 23 H 7.271356 7.738877 9.190260 9.233387 10.163849 11 12 13 14 15 11 H 0.000000 12 C 2.173497 0.000000 13 H 2.419704 1.103643 0.000000 14 H 2.578062 1.096360 1.756682 0.000000 15 C 7.537258 6.094230 5.331428 6.659147 0.000000 16 C 6.957932 5.817908 4.999435 6.539434 1.330109 17 C 8.742851 7.416060 6.788658 8.165200 2.221165 18 O 8.543035 6.987351 6.360049 7.584140 1.389403 19 H 7.532355 5.989794 5.210072 6.389516 1.078396 20 H 6.255344 5.382943 4.466941 6.124782 2.207355 21 H 9.029570 7.649596 7.156911 8.435693 3.078946 22 O 7.645319 6.567091 5.874920 7.401673 2.234321 23 H 9.625919 8.384519 7.688889 9.121797 2.822032 16 17 18 19 20 16 C 0.000000 17 C 2.221165 0.000000 18 O 2.234320 1.427984 0.000000 19 H 2.207353 3.228398 2.109516 0.000000 20 H 1.078398 3.228399 3.296914 2.788848 0.000000 21 H 3.078946 1.093376 2.071483 4.039455 4.039454 22 O 1.389403 1.427984 2.301876 3.296914 2.109516 23 H 2.822031 1.103950 2.075474 3.741622 3.741624 21 22 23 21 H 0.000000 22 O 2.071483 0.000000 23 H 1.809953 2.075474 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 2.698989 -1.420598 0.394539 2 6 0 2.215657 -0.395848 1.326761 3 6 0 2.341617 0.909742 1.036771 4 6 0 3.513061 -1.093578 -0.622746 5 1 0 2.399079 -2.453584 0.556451 6 1 0 1.736068 -0.716664 2.248874 7 1 0 1.953529 1.670237 1.710962 8 1 0 3.899513 -1.856914 -1.294661 9 6 0 3.981706 0.333339 -0.799610 10 1 0 4.930404 0.459700 -0.250035 11 1 0 4.212213 0.541135 -1.851129 12 6 0 2.946134 1.346649 -0.278780 13 1 0 2.133186 1.456054 -1.017139 14 1 0 3.405916 2.337721 -0.187227 15 6 0 -3.144672 1.148606 -0.328800 16 6 0 -2.690431 0.143003 -1.071511 17 6 0 -4.151216 -0.703265 0.371926 18 8 0 -3.938197 0.668695 0.705823 19 1 0 -2.979950 2.213765 -0.364027 20 1 0 -2.027535 0.105312 -1.921269 21 1 0 -4.054089 -1.321545 1.268457 22 8 0 -3.152092 -1.071593 -0.579506 23 1 0 -5.151103 -0.820337 -0.081092 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0323897 0.2946047 0.2861760 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 5.100349843192 -2.684540606628 0.745570476629 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 5.100349843192 -2.684540606628 0.745570476629 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 5.100349843192 -2.684540606628 0.745570476629 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 5.100349843192 -2.684540606628 0.745570476629 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 4.186984992598 -0.748043428685 2.507214215792 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 4.186984992598 -0.748043428685 2.507214215792 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 4.186984992598 -0.748043428685 2.507214215792 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 4.186984992598 -0.748043428685 2.507214215792 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 4.425015689236 1.719162550095 1.959212881310 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 4.425015689236 1.719162550095 1.959212881310 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 4.425015689236 1.719162550095 1.959212881310 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 4.425015689236 1.719162550095 1.959212881310 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 6.638722748416 -2.066562526660 -1.176820301921 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 6.638722748416 -2.066562526660 -1.176820301921 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 6.638722748416 -2.066562526660 -1.176820301921 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 6.638722748416 -2.066562526660 -1.176820301921 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.533603070869 -4.636602544771 1.051540196931 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 4.533603070869 -4.636602544771 1.051540196931 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 3.280693291908 -1.354298691102 4.249755898623 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 3.280693291908 -1.354298691102 4.249755898623 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 3.691635699839 3.156289679098 3.233249965314 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 3.691635699839 3.156289679098 3.233249965314 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 7.369010822774 -3.509059335440 -2.446554442080 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 7.369010822774 -3.509059335440 -2.446554442080 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 7.524333780840 0.629919679179 -1.511043606599 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 26 SP 3 bf 70 - 73 7.524333780840 0.629919679179 -1.511043606599 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 27 SP 1 bf 74 - 77 7.524333780840 0.629919679179 -1.511043606599 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 7.524333780840 0.629919679179 -1.511043606599 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 9.317113100410 0.868707336323 -0.472497293241 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 9.317113100410 0.868707336323 -0.472497293241 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 7.959929463697 1.022597300234 -3.498126132381 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 7.959929463697 1.022597300234 -3.498126132381 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 5.567386524400 2.544798283235 -0.526818547287 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 C12 Shell 34 SP 3 bf 89 - 92 5.567386524400 2.544798283235 -0.526818547287 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 C12 Shell 35 SP 1 bf 93 - 96 5.567386524400 2.544798283235 -0.526818547287 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 5.567386524400 2.544798283235 -0.526818547287 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 4.031138150469 2.751543330290 -1.922114901279 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 4.031138150469 2.751543330290 -1.922114901279 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 6.436249294047 4.417652021036 -0.353808022752 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 6.436249294047 4.417652021036 -0.353808022752 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -5.942567954892 2.170549966580 -0.621341382432 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 C15 Shell 42 SP 3 bf 108 - 111 -5.942567954892 2.170549966580 -0.621341382432 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 C15 Shell 43 SP 1 bf 112 - 115 -5.942567954892 2.170549966580 -0.621341382432 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -5.942567954892 2.170549966580 -0.621341382432 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -5.084178437917 0.270236908322 -2.024861875705 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 -5.084178437917 0.270236908322 -2.024861875705 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 -5.084178437917 0.270236908322 -2.024861875705 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -5.084178437917 0.270236908322 -2.024861875705 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -7.844660974121 -1.328978508613 0.702839023898 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 C17 Shell 50 SP 3 bf 138 - 141 -7.844660974121 -1.328978508613 0.702839023898 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 C17 Shell 51 SP 1 bf 142 - 145 -7.844660974121 -1.328978508613 0.702839023898 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -7.844660974121 -1.328978508613 0.702839023898 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 -7.442112937705 1.263650090423 1.333812681046 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 O18 Shell 54 SP 3 bf 153 - 156 -7.442112937705 1.263650090423 1.333812681046 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 O18 Shell 55 SP 1 bf 157 - 160 -7.442112937705 1.263650090423 1.333812681046 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 -7.442112937705 1.263650090423 1.333812681046 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -5.631289877913 4.183409749019 -0.687911255952 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -5.631289877913 4.183409749019 -0.687911255952 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -3.831486488149 0.199010439623 -3.630672763273 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -3.831486488149 0.199010439623 -3.630672763273 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -7.661117712206 -2.497357693421 2.397036196178 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -7.661117712206 -2.497357693421 2.397036196178 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 63 S 6 bf 173 - 173 -5.956589851015 -2.025016681323 -1.095107765801 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 O22 Shell 64 SP 3 bf 174 - 177 -5.956589851015 -2.025016681323 -1.095107765801 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 O22 Shell 65 SP 1 bf 178 - 181 -5.956589851015 -2.025016681323 -1.095107765801 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 66 D 1 bf 182 - 187 -5.956589851015 -2.025016681323 -1.095107765801 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -9.734173776501 -1.550212764637 -0.153242070157 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 -9.734173776501 -1.550212764637 -0.153242070157 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 530.3816070640 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= 1.42D-03 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=164757868. 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) = -500.529267891 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0094 ********************************************************************** 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 -- -19.17524 -19.17513 -10.29150 -10.23341 -10.23251 Alpha occ. eigenvalues -- -10.18498 -10.18469 -10.18071 -10.18055 -10.17803 Alpha occ. eigenvalues -- -10.17768 -1.10774 -1.01207 -0.82987 -0.76783 Alpha occ. eigenvalues -- -0.73446 -0.73379 -0.64854 -0.61226 -0.61146 Alpha occ. eigenvalues -- -0.58179 -0.53775 -0.50374 -0.49980 -0.48247 Alpha occ. eigenvalues -- -0.45039 -0.43994 -0.43722 -0.41381 -0.40896 Alpha occ. eigenvalues -- -0.38708 -0.38546 -0.36557 -0.36475 -0.35087 Alpha occ. eigenvalues -- -0.33611 -0.32768 -0.31280 -0.29872 -0.20497 Alpha occ. eigenvalues -- -0.19423 Alpha virt. eigenvalues -- -0.01649 0.03979 0.08772 0.09814 0.11701 Alpha virt. eigenvalues -- 0.12043 0.13187 0.13968 0.14110 0.14332 Alpha virt. eigenvalues -- 0.15358 0.16791 0.16795 0.16957 0.17435 Alpha virt. eigenvalues -- 0.19522 0.19624 0.21213 0.23484 0.25672 Alpha virt. eigenvalues -- 0.27025 0.32584 0.34296 0.39316 0.40925 Alpha virt. eigenvalues -- 0.48278 0.48456 0.48839 0.51972 0.53118 Alpha virt. eigenvalues -- 0.53522 0.54660 0.55253 0.58177 0.58324 Alpha virt. eigenvalues -- 0.58706 0.60185 0.60613 0.60934 0.62492 Alpha virt. eigenvalues -- 0.63830 0.64329 0.64883 0.66273 0.67023 Alpha virt. eigenvalues -- 0.72480 0.73108 0.73537 0.76599 0.81094 Alpha virt. eigenvalues -- 0.82900 0.83380 0.83473 0.85047 0.85167 Alpha virt. eigenvalues -- 0.86564 0.87044 0.87759 0.90018 0.91007 Alpha virt. eigenvalues -- 0.91280 0.94384 0.95294 0.96171 0.96574 Alpha virt. eigenvalues -- 1.00861 1.03617 1.05913 1.06132 1.06393 Alpha virt. eigenvalues -- 1.06734 1.08667 1.15514 1.16762 1.21501 Alpha virt. eigenvalues -- 1.25118 1.28872 1.34590 1.38633 1.39556 Alpha virt. eigenvalues -- 1.41155 1.44301 1.45591 1.50926 1.51807 Alpha virt. eigenvalues -- 1.51992 1.57294 1.57922 1.59897 1.68702 Alpha virt. eigenvalues -- 1.70388 1.71803 1.72804 1.85337 1.86127 Alpha virt. eigenvalues -- 1.86282 1.90259 1.91294 1.93394 1.93877 Alpha virt. eigenvalues -- 1.94407 1.98087 1.99473 2.00774 2.03685 Alpha virt. eigenvalues -- 2.05529 2.06562 2.14405 2.18200 2.18817 Alpha virt. eigenvalues -- 2.18907 2.22680 2.23889 2.24443 2.26912 Alpha virt. eigenvalues -- 2.32835 2.37966 2.38372 2.38954 2.42201 Alpha virt. eigenvalues -- 2.52078 2.52433 2.53060 2.55290 2.56059 Alpha virt. eigenvalues -- 2.60978 2.67964 2.69111 2.69242 2.71733 Alpha virt. eigenvalues -- 2.73035 2.74503 2.87020 2.90617 2.94653 Alpha virt. eigenvalues -- 3.10429 3.17547 3.91291 4.03085 4.09992 Alpha virt. eigenvalues -- 4.14773 4.16155 4.17239 4.29530 4.33907 Alpha virt. eigenvalues -- 4.37373 4.38704 4.60278 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17524 -19.17513 -10.29150 -10.23341 -10.23251 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 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0.71421 50 2PZ 0.69142 51 3S 0.53295 52 3PX 0.34189 53 3PY 0.19607 54 3PZ 0.29748 55 4XX -0.01302 56 4YY 0.00343 57 4ZZ -0.00441 58 4XY 0.00704 59 4XZ 0.00499 60 4YZ 0.01057 61 5 H 1S 0.53331 62 2S 0.34273 63 6 H 1S 0.53330 64 2S 0.34265 65 7 H 1S 0.53222 66 2S 0.34159 67 8 H 1S 0.53226 68 2S 0.34199 69 9 C 1S 1.99208 70 2S 0.68030 71 2PX 0.70311 72 2PY 0.69158 73 2PZ 0.71696 74 3S 0.59781 75 3PX 0.31255 76 3PY 0.25640 77 3PZ 0.32048 78 4XX 0.00227 79 4YY -0.00262 80 4ZZ 0.00681 81 4XY 0.00779 82 4XZ 0.00781 83 4YZ 0.00501 84 10 H 1S 0.52574 85 2S 0.32470 86 11 H 1S 0.53061 87 2S 0.33082 88 12 C 1S 1.99208 89 2S 0.68038 90 2PX 0.70258 91 2PY 0.70907 92 2PZ 0.69981 93 3S 0.59742 94 3PX 0.29641 95 3PY 0.30298 96 3PZ 0.29019 97 4XX -0.00113 98 4YY 0.00461 99 4ZZ -0.00173 100 4XY 0.00818 101 4XZ 0.01263 102 4YZ 0.00452 103 13 H 1S 0.52613 104 2S 0.32762 105 14 H 1S 0.53057 106 2S 0.33037 107 15 C 1S 1.99165 108 2S 0.70763 109 2PX 0.63777 110 2PY 0.77682 111 2PZ 0.62501 112 3S 0.44868 113 3PX 0.32423 114 3PY 0.18236 115 3PZ 0.21126 116 4XX -0.01337 117 4YY 0.02086 118 4ZZ -0.00486 119 4XY 0.00895 120 4XZ 0.01095 121 4YZ 0.01211 122 16 C 1S 1.99166 123 2S 0.70792 124 2PX 0.67982 125 2PY 0.63802 126 2PZ 0.72127 127 3S 0.44853 128 3PX 0.34715 129 3PY 0.10174 130 3PZ 0.26689 131 4XX -0.01034 132 4YY 0.00282 133 4ZZ 0.00096 134 4XY 0.01582 135 4XZ 0.00832 136 4YZ 0.01707 137 17 C 1S 1.99194 138 2S 0.71051 139 2PX 0.68929 140 2PY 0.59896 141 2PZ 0.69480 142 3S 0.45786 143 3PX 0.21214 144 3PY 0.14235 145 3PZ 0.22511 146 4XX 0.01105 147 4YY 0.00801 148 4ZZ 0.00561 149 4XY 0.01290 150 4XZ 0.01719 151 4YZ 0.01988 152 18 O 1S 1.99238 153 2S 0.90226 154 2PX 1.05130 155 2PY 0.86139 156 2PZ 0.99802 157 3S 1.00045 158 3PX 0.62134 159 3PY 0.44673 160 3PZ 0.58371 161 4XX -0.00726 162 4YY 0.00940 163 4ZZ -0.00314 164 4XY 0.00312 165 4XZ 0.00657 166 4YZ 0.00700 167 19 H 1S 0.52728 168 2S 0.30899 169 20 H 1S 0.52709 170 2S 0.30739 171 21 H 1S 0.53984 172 2S 0.30207 173 22 O 1S 1.99238 174 2S 0.90241 175 2PX 0.98079 176 2PY 0.94915 177 2PZ 0.98056 178 3S 1.00050 179 3PX 0.54672 180 3PY 0.54964 181 3PZ 0.55469 182 4XX -0.00195 183 4YY 0.00181 184 4ZZ -0.00232 185 4XY 0.00662 186 4XZ 0.00463 187 4YZ 0.00696 188 23 H 1S 0.53991 189 2S 0.32631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825635 0.436353 -0.032148 0.664683 0.361847 -0.047712 2 C 0.436353 4.823027 0.665419 -0.032282 -0.047561 0.361808 3 C -0.032148 0.665419 4.934201 -0.039956 0.005822 -0.049819 4 C 0.664683 -0.032282 -0.039956 4.936269 -0.050105 0.005831 5 H 0.361847 -0.047561 0.005822 -0.050105 0.613238 -0.005100 6 H -0.047712 0.361808 -0.049819 0.005831 -0.005100 0.613038 7 H 0.005067 -0.035416 0.361415 0.000279 -0.000167 -0.008012 8 H -0.035742 0.005062 0.000276 0.361430 -0.008008 -0.000167 9 C -0.035392 -0.027261 -0.028003 0.371841 0.006473 -0.000095 10 H -0.007382 0.003815 0.001482 -0.041251 -0.000177 0.000007 11 H 0.003149 0.000775 0.003809 -0.029705 -0.000148 0.000009 12 C -0.027511 -0.035314 0.371858 -0.028055 -0.000093 0.006488 13 H 0.003819 -0.007387 -0.041596 0.001531 0.000007 -0.000179 14 H 0.000782 0.003108 -0.029608 0.003795 0.000009 -0.000148 15 C 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 16 C 0.000000 0.000003 0.000004 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000001 0.000000 -0.000001 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.005067 -0.035742 -0.035392 -0.007382 0.003149 -0.027511 2 C -0.035416 0.005062 -0.027261 0.003815 0.000775 -0.035314 3 C 0.361415 0.000276 -0.028003 0.001482 0.003809 0.371858 4 C 0.000279 0.361430 0.371841 -0.041251 -0.029705 -0.028055 5 H -0.000167 -0.008008 0.006473 -0.000177 -0.000148 -0.000093 6 H -0.008012 -0.000167 -0.000095 0.000007 0.000009 0.006488 7 H 0.600325 0.000013 0.003768 0.000035 -0.000141 -0.051785 8 H 0.000013 0.601007 -0.051686 0.002549 -0.004167 0.003783 9 C 0.003768 -0.051686 5.031007 0.359849 0.364694 0.373104 10 H 0.000035 0.002549 0.359849 0.606397 -0.037789 -0.036860 11 H -0.000141 -0.004167 0.364694 -0.037789 0.601045 -0.032995 12 C -0.051785 0.003783 0.373104 -0.036860 -0.032995 5.031676 13 H 0.002557 0.000036 -0.037104 0.006749 -0.007007 0.358844 14 H -0.004132 -0.000141 -0.032845 -0.006984 -0.000092 0.364865 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.003819 0.000782 0.000000 0.000000 0.000000 0.000000 2 C -0.007387 0.003108 0.000000 0.000003 0.000000 0.000000 3 C -0.041596 -0.029608 0.000001 0.000004 0.000000 0.000000 4 C 0.001531 0.003795 0.000000 0.000000 0.000000 0.000000 5 H 0.000007 0.000009 0.000000 0.000000 0.000000 0.000000 6 H -0.000179 -0.000148 0.000000 0.000000 0.000000 0.000000 7 H 0.002557 -0.004132 0.000000 0.000000 0.000000 0.000000 8 H 0.000036 -0.000141 0.000000 0.000000 0.000000 0.000000 9 C -0.037104 -0.032845 0.000000 0.000000 0.000000 0.000000 10 H 0.006749 -0.006984 0.000000 0.000000 0.000000 0.000000 11 H -0.007007 -0.000092 0.000000 0.000000 0.000000 0.000000 12 C 0.358844 0.364865 -0.000001 -0.000002 0.000000 0.000000 13 H 0.611573 -0.038109 0.000002 0.000007 0.000000 0.000000 14 H -0.038109 0.600436 0.000000 0.000000 0.000000 0.000000 15 C 0.000002 0.000000 4.824765 0.629714 -0.060786 0.249469 16 C 0.000007 0.000000 0.629714 4.821637 -0.060714 -0.045918 17 C 0.000000 0.000000 -0.060786 -0.060714 4.654638 0.264640 18 O 0.000000 0.000000 0.249469 -0.045918 0.264640 8.166587 19 H 0.000000 0.000000 0.372446 -0.041777 0.006392 -0.034906 20 H 0.000013 0.000000 -0.041767 0.372574 0.006369 0.002670 21 H 0.000000 0.000000 0.004571 0.004593 0.370545 -0.032271 22 O 0.000000 0.000000 -0.045922 0.250002 0.264732 -0.042768 23 H 0.000000 0.000000 0.007548 0.007512 0.351775 -0.054231 19 20 21 22 23 1 C 0.000000 0.000001 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 -0.000001 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000013 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.372446 -0.041767 0.004571 -0.045922 0.007548 16 C -0.041777 0.372574 0.004593 0.250002 0.007512 17 C 0.006392 0.006369 0.370545 0.264732 0.351775 18 O -0.034906 0.002670 -0.032271 -0.042768 -0.054231 19 H 0.530758 0.000922 -0.000198 0.002680 -0.000052 20 H 0.000922 0.528627 -0.000197 -0.034682 -0.000052 21 H -0.000198 -0.000197 0.594429 -0.032287 -0.067274 22 O 0.002680 -0.034682 -0.032287 8.165036 -0.054218 23 H -0.000052 -0.000052 -0.067274 -0.054218 0.675206 Mulliken charges: 1 1 C -0.115448 2 C -0.114148 3 C -0.123157 4 C -0.124305 5 H 0.123963 6 H 0.124051 7 H 0.126193 8 H 0.125755 9 C -0.298351 10 H 0.149560 11 H 0.138563 12 C -0.298002 13 H 0.146245 14 H 0.139065 15 C 0.059959 16 C 0.062365 17 C 0.202409 18 O -0.473272 19 H 0.163733 20 H 0.165522 21 H 0.158089 22 O -0.472574 23 H 0.133785 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008515 2 C 0.009904 3 C 0.003035 4 C 0.001450 9 C -0.010228 12 C -0.012692 15 C 0.223692 16 C 0.227887 17 C 0.494283 18 O -0.473272 22 O -0.472574 Electronic spatial extent (au): = 3809.9751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2005 Y= 0.6571 Z= -0.7410 Tot= 1.0105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7072 YY= -62.0264 ZZ= -63.6250 XY= 2.1122 XZ= -2.1569 YZ= -2.8441 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2543 YY= 1.4264 ZZ= -0.1721 XY= 2.1122 XZ= -2.1569 YZ= -2.8441 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.5908 YYY= 4.9378 ZZZ= -2.0029 XYY= -8.6803 XXY= -10.9404 XXZ= -10.7872 XZZ= -8.5015 YZZ= -2.8491 YYZ= 2.9006 XYZ= 11.8726 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4151.9923 YYYY= -449.9187 ZZZZ= -332.2215 XXXY= 118.6748 XXXZ= -72.4646 YYYX= -19.6665 YYYZ= 1.4438 ZZZX= -13.2648 ZZZY= 1.2394 XXYY= -760.8465 XXZZ= -775.7597 YYZZ= -134.9923 XXYZ= -25.7243 YYXZ= -9.3135 ZZXY= 7.3416 N-N= 5.303816070640D+02 E-N=-2.225637874836D+03 KE= 4.958582982286D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.175244 29.027008 2 O -19.175132 29.027023 3 O -10.291496 15.888551 4 O -10.233407 15.873855 5 O -10.232506 15.887496 6 O -10.184985 15.882911 7 O -10.184693 15.886606 8 O -10.180713 15.879136 9 O -10.180552 15.879127 10 O -10.178035 15.879182 11 O -10.177677 15.885704 12 O -1.107740 2.289740 13 O -1.012068 2.786276 14 O -0.829870 1.418954 15 O -0.767834 1.766927 16 O -0.734462 1.482180 17 O -0.733789 1.569288 18 O -0.648535 1.926221 19 O -0.612258 1.422735 20 O -0.611465 1.765522 21 O -0.581791 1.404247 22 O -0.537746 1.342590 23 O -0.503737 1.276803 24 O -0.499805 0.933077 25 O -0.482470 1.202747 26 O -0.450393 1.630523 27 O -0.439942 1.749785 28 O -0.437218 1.019430 29 O -0.413805 1.374981 30 O -0.408961 1.201357 31 O -0.387081 2.034034 32 O -0.385464 1.196195 33 O -0.365565 2.411827 34 O -0.364749 1.090543 35 O -0.350867 1.372397 36 O -0.336111 2.362036 37 O -0.327680 1.372836 38 O -0.312800 1.333733 39 O -0.298722 1.035192 40 O -0.204970 1.185745 41 O -0.194233 1.974629 42 V -0.016490 1.274910 43 V 0.039793 1.654304 44 V 0.087720 1.253438 45 V 0.098135 0.956998 46 V 0.117005 1.806847 47 V 0.120435 1.055551 48 V 0.131869 1.265293 49 V 0.139676 1.108678 50 V 0.141101 1.241492 51 V 0.143316 1.515029 52 V 0.153576 1.026242 53 V 0.167906 1.235720 54 V 0.167954 1.373637 55 V 0.169569 1.316014 56 V 0.174348 1.209735 57 V 0.195223 1.298433 58 V 0.196241 2.396067 59 V 0.212127 1.084934 60 V 0.234843 1.425899 61 V 0.256717 1.642534 62 V 0.270251 1.465221 63 V 0.325844 1.769606 64 V 0.342960 1.414374 65 V 0.393164 2.410288 66 V 0.409247 1.814954 67 V 0.482776 1.629012 68 V 0.484564 1.804078 69 V 0.488391 1.517286 70 V 0.519718 2.096225 71 V 0.531179 2.010849 72 V 0.535224 2.344763 73 V 0.546603 2.660608 74 V 0.552534 1.765847 75 V 0.581768 1.887136 76 V 0.583242 1.912089 77 V 0.587059 2.101839 78 V 0.601850 2.231487 79 V 0.606129 2.564919 80 V 0.609343 2.047598 81 V 0.624917 2.166691 82 V 0.638299 2.142742 83 V 0.643291 2.562462 84 V 0.648825 1.993697 85 V 0.662728 2.266869 86 V 0.670233 2.011748 87 V 0.724799 2.228505 88 V 0.731080 2.131356 89 V 0.735374 2.176501 90 V 0.765993 2.541461 91 V 0.810941 2.683053 92 V 0.829003 2.788731 93 V 0.833798 2.632449 94 V 0.834726 2.584973 95 V 0.850469 2.668830 96 V 0.851675 2.749068 97 V 0.865640 2.637011 98 V 0.870437 2.453444 99 V 0.877592 2.644387 100 V 0.900184 2.692410 101 V 0.910075 2.723955 102 V 0.912796 2.524517 103 V 0.943843 2.608023 104 V 0.952935 2.663503 105 V 0.961708 3.294992 106 V 0.965735 2.505514 107 V 1.008611 2.501366 108 V 1.036175 2.495869 109 V 1.059129 3.079205 110 V 1.061315 2.780502 111 V 1.063925 2.196058 112 V 1.067340 2.234518 113 V 1.086669 2.133430 114 V 1.155137 2.737679 115 V 1.167621 2.258925 116 V 1.215008 2.662839 117 V 1.251182 2.325991 118 V 1.288719 3.090910 119 V 1.345899 2.443500 120 V 1.386330 2.442402 121 V 1.395559 2.491819 122 V 1.411555 2.481432 123 V 1.443011 2.705017 124 V 1.455908 2.736858 125 V 1.509260 2.637364 126 V 1.518072 2.712581 127 V 1.519918 2.852182 128 V 1.572938 2.712159 129 V 1.579216 2.733896 130 V 1.598965 2.740680 131 V 1.687025 2.815754 132 V 1.703876 2.741881 133 V 1.718029 2.747231 134 V 1.728038 3.076601 135 V 1.853372 3.098250 136 V 1.861270 3.120605 137 V 1.862816 3.318426 138 V 1.902593 3.182248 139 V 1.912943 3.618886 140 V 1.933940 3.447765 141 V 1.938765 3.621430 142 V 1.944066 3.337949 143 V 1.980870 3.840105 144 V 1.994730 3.554563 145 V 2.007742 3.401394 146 V 2.036851 3.319550 147 V 2.055289 3.426799 148 V 2.065617 3.605074 149 V 2.144053 3.557183 150 V 2.182002 3.484053 151 V 2.188168 3.600648 152 V 2.189072 3.889157 153 V 2.226798 3.577615 154 V 2.238888 3.487336 155 V 2.244425 3.531847 156 V 2.269121 3.591134 157 V 2.328354 3.649721 158 V 2.379657 3.637190 159 V 2.383718 3.764888 160 V 2.389540 3.743162 161 V 2.422007 3.728227 162 V 2.520785 3.899106 163 V 2.524332 3.775839 164 V 2.530603 4.099316 165 V 2.552901 4.350604 166 V 2.560594 3.895473 167 V 2.609785 4.085195 168 V 2.679639 4.301744 169 V 2.691113 4.423600 170 V 2.692423 4.551588 171 V 2.717327 4.283770 172 V 2.730351 4.876628 173 V 2.745034 4.443545 174 V 2.870195 4.609171 175 V 2.906172 4.700240 176 V 2.946531 4.824865 177 V 3.104287 4.776970 178 V 3.175471 4.902370 179 V 3.912911 10.626639 180 V 4.030853 11.035333 181 V 4.099924 10.157296 182 V 4.147732 10.298699 183 V 4.161550 10.201703 184 V 4.172394 10.226605 185 V 4.295296 10.139394 186 V 4.339070 10.004357 187 V 4.373728 10.217785 188 V 4.387042 10.231365 189 V 4.602783 10.323705 Total kinetic energy from orbitals= 4.958582982286D+02 1|1| IMPERIAL COLLEGE-CHWS-140|SP|RB3LYP|6-31G(d)|C9H12O2|DY815|25-Feb -2018|0||# b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full||Title Card Required||0,1|C,0,1.30493395,0.26323375,-0. 9864615|C,0,1.30493395,-1.18910925,-0.7779915|C,0,0.15841295,-1.887981 25,-0.8178755|C,0,0.15841295,0.96210675,-0.9465775|H,0,2.25565895,0.76 415975,-1.1550375|H,0,2.25565895,-1.69003425,-0.6094155|H,0,0.16040895 ,-2.96915525,-0.6972205|H,0,0.16040895,2.04327975,-1.0672315|C,0,-1.15 048105,0.26848275,-0.6421385|H,0,-1.31605105,0.29885175,0.4485915|H,0, -1.99240105,0.80919775,-1.0902485|C,0,-1.15048205,-1.19435725,-1.12231 45|H,0,-1.31605105,-1.22472625,-2.2130445|H,0,-1.99240205,-1.73507225, -0.6742045|C,0,1.45892951,-3.74977401,-6.00088523|C,0,1.56526367,-2.42 902956,-6.11714827|C,0,3.58955223,-3.28907251,-6.42723545|O,0,2.715767 44,-4.34180689,-6.01810352|H,0,0.61294204,-4.4039923,-5.86216793|H,0,0 .83589379,-1.63477831,-6.10592925|H,0,4.50105696,-3.30933338,-5.823729 89|O,0,2.8997886,-2.05613705,-6.21930668|H,0,3.82454099,-3.40241704,-7 .499914||Version=EM64W-G09RevD.01|State=1-A|HF=-500.5292679|RMSD=6.783 e-009|Dipole=-0.3825986,0.0156331,-0.1068455|Quadrupole=3.7221356,-1.5 397,-2.1824356,-0.0697737,-0.1168482,0.0386468|PG=C01 [X(C9H12O2)]||@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 25 19:45:59 2018.