Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7056. 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 09-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 2\EX2_MOSREACTANTS_ENDO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 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; --------------------- EX2_MOSREACTANTS_ENDO --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.28319 2.02065 0. H -1.2794 0.93199 -0.01706 C -1.9585 2.71067 0.93087 H -2.53139 2.21623 1.71218 C -1.9585 4.17253 0.93088 H -2.53139 4.66695 1.71222 C -1.28319 4.86257 0.00003 H -1.27941 5.95123 -0.01702 C -0.48131 4.21315 -1.08823 H -0.8549 4.57851 -2.06748 H 0.56607 4.57621 -1.01509 C -0.48129 2.67009 -1.08823 H -0.85484 2.30472 -2.0675 H 0.5661 2.30705 -1.01505 C -5.34803 3.4416 -0.28676 C -4.02941 4.11435 -2.03246 C -4.02941 2.76888 -2.03247 H -6.44263 3.44159 -0.35587 H -3.57432 4.89124 -2.60563 H -3.57431 1.99201 -2.60565 H -4.91637 3.44159 0.72327 O -4.84318 2.27474 -1.00133 O -4.84319 4.60847 -1.00132 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283186 2.020649 0.000000 2 1 0 -1.279402 0.931986 -0.017064 3 6 0 -1.958505 2.710669 0.930865 4 1 0 -2.531395 2.216235 1.712183 5 6 0 -1.958504 4.172528 0.930881 6 1 0 -2.531386 4.666947 1.712215 7 6 0 -1.283192 4.862567 0.000025 8 1 0 -1.279406 5.951231 -0.017016 9 6 0 -0.481314 4.213146 -1.088234 10 1 0 -0.854903 4.578510 -2.067483 11 1 0 0.566071 4.576212 -1.015087 12 6 0 -0.481293 2.670093 -1.088234 13 1 0 -0.854838 2.304719 -2.067496 14 1 0 0.566099 2.307055 -1.015052 15 6 0 -5.348031 3.441599 -0.286755 16 6 0 -4.029412 4.114350 -2.032460 17 6 0 -4.029406 2.768885 -2.032470 18 1 0 -6.442627 3.441594 -0.355870 19 1 0 -3.574324 4.891239 -2.605630 20 1 0 -3.574310 1.992009 -2.605650 21 1 0 -4.916372 3.441594 0.723271 22 8 0 -4.843178 2.274740 -1.001332 23 8 0 -4.843189 4.608473 -1.001315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088803 0.000000 3 C 1.341154 2.126844 0.000000 4 H 2.127875 2.491401 1.087716 0.000000 5 C 2.439913 3.443965 1.461859 2.183053 0.000000 6 H 3.390070 4.302070 2.183054 2.450712 1.087716 7 C 2.841918 3.930620 2.439913 3.390069 1.341154 8 H 3.930621 5.019245 3.443965 4.302069 2.126844 9 C 2.575713 3.542649 2.918269 4.004101 2.502112 10 H 3.316710 4.204944 3.700927 4.762021 3.220705 11 H 3.313768 4.205021 3.693300 4.754134 3.212979 12 C 1.499688 2.192122 2.502112 3.500177 2.918268 13 H 2.130427 2.503782 3.220721 4.135776 3.700953 14 H 2.128900 2.508519 3.212962 4.128017 3.693273 15 C 4.315587 4.787967 3.675016 3.664793 3.675022 16 C 4.007023 4.663884 3.878179 4.457493 3.615720 17 C 3.497501 3.872800 3.615712 4.070858 3.878182 18 H 5.363353 5.750810 4.722000 4.590870 4.722007 19 H 4.503211 5.257663 4.457864 5.185254 3.954027 20 H 3.469796 3.618153 3.954015 4.447655 4.457863 21 H 3.967650 4.480377 3.053903 2.857896 3.053907 22 O 3.706855 3.933481 3.499251 3.565239 3.956816 23 O 4.513656 5.214008 3.956815 4.293049 3.499262 6 7 8 9 10 6 H 0.000000 7 C 2.127875 0.000000 8 H 2.491401 1.088804 0.000000 9 C 3.500178 1.499688 2.192122 0.000000 10 H 4.135763 2.130425 2.503793 1.109950 0.000000 11 H 4.128032 2.128902 2.508507 1.110938 1.768250 12 C 4.004101 2.575712 3.542649 1.543053 2.177285 13 H 4.762053 3.316733 4.204970 2.177285 2.273791 14 H 4.754102 3.313744 4.204995 2.176146 2.878605 15 C 3.664812 4.315589 4.787977 4.992253 4.965054 16 C 4.070877 3.497506 3.872813 3.672917 3.208454 17 C 4.457507 4.007023 4.663891 3.945431 3.654236 18 H 4.590890 5.363357 5.750822 6.055485 5.953558 19 H 4.447675 3.469805 3.618170 3.511269 2.789741 20 H 5.185262 4.503206 5.257666 4.099101 3.791409 21 H 2.857912 3.967650 4.480382 4.852482 5.057313 22 O 4.293061 4.513653 5.214013 4.773974 4.727618 23 O 3.565263 3.706862 3.933496 4.380615 4.128442 11 12 13 14 15 11 H 0.000000 12 C 2.176146 0.000000 13 H 2.878581 1.109950 0.000000 14 H 2.269157 1.110938 1.768249 0.000000 15 C 6.065840 4.992267 4.965110 6.065850 0.000000 16 C 4.729358 3.945452 3.654300 5.041840 2.288850 17 C 5.041816 3.672934 3.208514 4.729386 2.288851 18 H 7.130482 6.055499 5.953615 7.130494 1.096776 19 H 4.446565 4.099124 3.791474 5.133327 3.259551 20 H 5.133298 3.511282 2.789789 4.446599 3.259551 21 H 5.862289 4.852493 5.057363 5.862289 1.098400 22 O 5.878515 4.380627 4.128494 5.409391 1.458443 23 O 5.409374 4.773993 4.727681 5.878530 1.458443 16 17 18 19 20 16 C 0.000000 17 C 1.345465 0.000000 18 H 3.014492 3.014492 0.000000 19 H 1.067326 2.244994 3.923016 0.000000 20 H 2.244994 1.067326 3.923015 2.899230 0.000000 21 H 2.972096 2.972096 1.869224 3.870936 3.870936 22 O 2.260444 1.403442 2.082404 3.321119 2.064897 23 O 1.403442 2.260444 2.082404 2.064897 3.321119 21 22 23 21 H 0.000000 22 O 2.083545 0.000000 23 O 2.083545 2.333733 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 1.602460 -1.420961 0.344775 2 1 0 1.603085 -2.509624 0.327309 3 6 0 1.107200 -0.730939 1.382696 4 1 0 0.685542 -1.225372 2.254973 5 6 0 1.107205 0.730920 1.382710 6 1 0 0.685558 1.225340 2.255000 7 6 0 1.602460 1.420957 0.344797 8 1 0 1.603093 2.509621 0.327350 9 6 0 2.193629 0.771534 -0.870865 10 1 0 1.648606 1.136898 -1.766101 11 1 0 3.236907 1.134600 -0.988923 12 6 0 2.193649 -0.771519 -0.870867 13 1 0 1.648666 -1.136893 -1.766123 14 1 0 3.236939 -1.134557 -0.988891 15 6 0 -2.446965 -0.000008 0.800123 16 6 0 -1.466885 0.672740 -1.155815 17 6 0 -1.466882 -0.672725 -1.155824 18 1 0 -3.535939 -0.000012 0.930710 19 1 0 -1.123318 1.449628 -1.802028 20 1 0 -1.123309 -1.449602 -1.802047 21 1 0 -1.839252 -0.000012 1.715091 22 8 0 -2.080110 -1.166868 0.005823 23 8 0 -2.080116 1.166865 0.005839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7388556 0.7713145 0.7488602 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.028210640621 -2.685226631538 0.651529900618 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 3.028210640621 -2.685226631538 0.651529900618 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 3.028210640621 -2.685226631538 0.651529900618 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.028210640621 -2.685226631538 0.651529900618 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 3.029392081203 -4.742501595237 0.618524077019 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 3.029392081203 -4.742501595237 0.618524077019 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 2.092305358759 -1.381274721163 2.612917185572 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 8 SP 3 bf 19 - 22 2.092305358759 -1.381274721163 2.612917185572 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 9 SP 1 bf 23 - 26 2.092305358759 -1.381274721163 2.612917185572 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 2.092305358759 -1.381274721163 2.612917185572 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 1.295487154693 -2.315616973505 4.261281250718 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 1.295487154693 -2.315616973505 4.261281250718 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 2.092314447950 1.381238433761 2.612943066135 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 C5 Shell 14 SP 3 bf 36 - 39 2.092314447950 1.381238433761 2.612943066135 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 C5 Shell 15 SP 1 bf 40 - 43 2.092314447950 1.381238433761 2.612943066135 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 2.092314447950 1.381238433761 2.612943066135 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 1.295517776700 2.315557537121 4.261331748246 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 1.295517776700 2.315557537121 4.261331748246 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 3.028211454763 2.685220080638 0.651571591869 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 20 SP 3 bf 53 - 56 3.028211454763 2.685220080638 0.651571591869 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 21 SP 1 bf 57 - 60 3.028211454763 2.685220080638 0.651571591869 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 3.028211454763 2.685220080638 0.651571591869 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 3.029407097061 4.742496848718 0.618602596476 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 3.029407097061 4.742496848718 0.618602596476 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 4.145358019130 1.457988620125 -1.645696030117 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 4.145358019130 1.457988620125 -1.645696030117 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 4.145358019130 1.457988620125 -1.645696030117 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 4.145358019130 1.457988620125 -1.645696030117 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.115413842769 2.148425020058 -3.337447290690 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 3.115413842769 2.148425020058 -3.337447290690 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 6.116867351473 2.144082398575 -1.868794433953 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 6.116867351473 2.144082398575 -1.868794433953 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 4.145395201846 -1.457958958433 -1.645699523040 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 4.145395201846 -1.457958958433 -1.645699523040 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 4.145395201846 -1.457958958433 -1.645699523040 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 4.145395201846 -1.457958958433 -1.645699523040 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.115527464894 -2.148417253491 -3.337488270347 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 3.115527464894 -2.148417253491 -3.337488270347 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 6.116928673105 -2.144002883911 -1.868733539506 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 6.116928673105 -2.144002883911 -1.868733539506 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.624093601366 -0.000014352456 1.512012437007 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 -4.624093601366 -0.000014352456 1.512012437007 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 -4.624093601366 -0.000014352456 1.512012437007 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.624093601366 -0.000014352456 1.512012437007 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -2.772011815926 1.271294925275 -2.184173250338 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 -2.772011815926 1.271294925275 -2.184173250338 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 -2.772011815926 1.271294925275 -2.184173250338 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -2.772011815926 1.271294925275 -2.184173250338 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -2.772005700720 -1.271265446137 -2.184190659691 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 -2.772005700720 -1.271265446137 -2.184190659691 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 -2.772005700720 -1.271265446137 -2.184190659691 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -2.772005700720 -1.271265446137 -2.184190659691 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.681956152911 -0.000022186703 1.758786355481 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.681956152911 -0.000022186703 1.758786355481 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -2.122762794711 2.739400408652 -3.405339554456 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -2.122762794711 2.739400408652 -3.405339554456 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -2.122747096361 -2.739350287654 -3.405374558507 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -2.122747096361 -2.739350287654 -3.405374558507 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -3.475683088010 -0.000022329699 3.241052289147 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -3.475683088010 -0.000022329699 3.241052289147 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.930837607727 -2.205060643872 0.011004559593 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 62 SP 3 bf 161 - 164 -3.930837607727 -2.205060643872 0.011004559593 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 63 SP 1 bf 165 - 168 -3.930837607727 -2.205060643872 0.011004559593 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.930837607727 -2.205060643872 0.011004559593 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.930849434803 2.205055593455 0.011034318192 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 O23 Shell 66 SP 3 bf 176 - 179 -3.930849434803 2.205055593455 0.011034318192 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 O23 Shell 67 SP 1 bf 180 - 183 -3.930849434803 2.205055593455 0.011034318192 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.930849434803 2.205055593455 0.011034318192 0.8000000000D+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 609.9075961845 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=164758057. 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) = -500.519452719 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 0.25645 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 2.59806 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 3.99715 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 0.00002 -0.00008 -0.00009 2 2S -0.00005 -0.00002 0.00005 -0.00007 -0.00010 3 2PX 0.00000 0.00000 -0.00001 0.00009 0.00009 4 2PY -0.00001 0.00000 0.00001 -0.00003 -0.00006 5 2PZ 0.00001 0.00001 -0.00001 0.00003 0.00003 6 3S 0.00049 0.00015 -0.00051 0.00039 0.00025 7 3PX -0.00008 -0.00001 0.00012 -0.00015 -0.00012 8 3PY 0.00022 0.00003 -0.00020 0.00004 0.00004 9 3PZ 0.00001 0.00002 -0.00016 -0.00007 -0.00004 10 4XX -0.00001 0.00000 0.00002 -0.00007 -0.00010 11 4YY -0.00001 -0.00001 0.00002 -0.00008 -0.00009 12 4ZZ -0.00002 0.00000 0.00001 -0.00006 -0.00007 13 4XY -0.00001 0.00000 0.00001 -0.00001 -0.00001 14 4XZ -0.00001 0.00000 0.00001 -0.00002 -0.00003 15 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 17 2S 0.00004 0.00000 -0.00004 -0.00008 -0.00004 18 3 C 1S 0.00001 0.00000 -0.00003 -0.00005 -0.00008 19 2S 0.00004 0.00000 -0.00006 -0.00002 -0.00012 20 2PX -0.00003 -0.00001 0.00003 0.00004 0.00004 21 2PY -0.00001 -0.00002 0.00000 0.00000 0.00001 22 2PZ -0.00001 0.00000 0.00000 0.00006 0.00007 23 3S -0.00052 -0.00010 0.00065 0.00002 0.00076 24 3PX 0.00001 -0.00001 0.00003 -0.00003 -0.00006 25 3PY -0.00004 0.00007 -0.00018 0.00001 0.00036 26 3PZ 0.00024 0.00004 -0.00014 -0.00005 -0.00031 27 4XX 0.00004 0.00001 -0.00006 -0.00004 -0.00009 28 4YY 0.00002 0.00000 -0.00003 -0.00003 -0.00005 29 4ZZ 0.00001 -0.00001 -0.00002 -0.00004 -0.00006 30 4XY 0.00001 0.00000 0.00000 -0.00001 -0.00003 31 4XZ 0.00001 0.00001 -0.00001 -0.00001 -0.00002 32 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 33 4 H 1S 0.00001 0.00001 0.00003 0.00002 0.00000 34 2S -0.00002 0.00000 -0.00022 -0.00002 0.00008 35 5 C 1S -0.00001 0.00000 -0.00003 -0.00005 0.00008 36 2S -0.00004 0.00000 -0.00006 -0.00002 0.00012 37 2PX 0.00003 -0.00001 0.00003 0.00004 -0.00004 38 2PY -0.00001 0.00002 0.00000 0.00000 0.00001 39 2PZ 0.00001 0.00000 0.00000 0.00006 -0.00007 40 3S 0.00052 -0.00010 0.00065 0.00002 -0.00076 41 3PX -0.00001 -0.00001 0.00003 -0.00003 0.00006 42 3PY -0.00004 -0.00007 0.00018 -0.00001 0.00036 43 3PZ -0.00024 0.00004 -0.00014 -0.00005 0.00031 44 4XX -0.00004 0.00001 -0.00006 -0.00004 0.00009 45 4YY -0.00002 0.00000 -0.00003 -0.00003 0.00005 46 4ZZ -0.00001 -0.00001 -0.00002 -0.00004 0.00006 47 4XY 0.00001 0.00000 0.00000 0.00001 -0.00003 48 4XZ -0.00001 0.00001 -0.00001 -0.00001 0.00002 49 4YZ 0.00000 0.00000 -0.00001 -0.00002 0.00000 50 6 H 1S -0.00001 0.00001 0.00003 0.00002 0.00000 51 2S 0.00002 0.00000 -0.00022 -0.00002 -0.00008 52 7 C 1S 0.00001 0.00000 0.00002 -0.00008 0.00009 53 2S 0.00005 -0.00002 0.00005 -0.00007 0.00010 54 2PX 0.00000 0.00000 -0.00001 0.00009 -0.00009 55 2PY -0.00001 0.00000 -0.00001 0.00003 -0.00006 56 2PZ -0.00001 0.00001 -0.00001 0.00003 -0.00003 57 3S -0.00049 0.00016 -0.00051 0.00039 -0.00025 58 3PX 0.00008 -0.00001 0.00012 -0.00015 0.00012 59 3PY 0.00022 -0.00003 0.00020 -0.00004 0.00004 60 3PZ -0.00001 0.00002 -0.00016 -0.00007 0.00004 61 4XX 0.00001 0.00000 0.00002 -0.00007 0.00010 62 4YY 0.00001 -0.00001 0.00002 -0.00008 0.00009 63 4ZZ 0.00002 0.00000 0.00001 -0.00006 0.00007 64 4XY -0.00001 0.00000 -0.00001 0.00001 -0.00001 65 4XZ 0.00001 0.00000 0.00001 -0.00002 0.00003 66 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00001 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41 3PX 0.39136 42 3PY 0.19321 43 3PZ 0.24474 44 4XX -0.01847 45 4YY 0.00185 46 4ZZ 0.00373 47 4XY 0.00658 48 4XZ 0.00512 49 4YZ 0.01085 50 6 H 1S 0.53428 51 2S 0.34585 52 7 C 1S 1.99192 53 2S 0.70874 54 2PX 0.59974 55 2PY 0.73979 56 2PZ 0.71403 57 3S 0.52485 58 3PX 0.37270 59 3PY 0.22628 60 3PZ 0.21933 61 4XX -0.01925 62 4YY 0.01429 63 4ZZ -0.00326 64 4XY 0.00301 65 4XZ 0.00617 66 4YZ 0.00801 67 8 H 1S 0.53332 68 2S 0.34428 69 9 C 1S 1.99214 70 2S 0.67993 71 2PX 0.71005 72 2PY 0.69112 73 2PZ 0.70746 74 3S 0.59238 75 3PX 0.33001 76 3PY 0.26286 77 3PZ 0.31079 78 4XX 0.00500 79 4YY -0.00210 80 4ZZ 0.00143 81 4XY 0.00708 82 4XZ 0.00712 83 4YZ 0.00800 84 10 H 1S 0.52696 85 2S 0.33464 86 11 H 1S 0.52585 87 2S 0.32961 88 12 C 1S 1.99214 89 2S 0.67993 90 2PX 0.71005 91 2PY 0.69112 92 2PZ 0.70746 93 3S 0.59238 94 3PX 0.33001 95 3PY 0.26286 96 3PZ 0.31079 97 4XX 0.00500 98 4YY -0.00210 99 4ZZ 0.00143 100 4XY 0.00708 101 4XZ 0.00712 102 4YZ 0.00800 103 13 H 1S 0.52696 104 2S 0.33464 105 14 H 1S 0.52585 106 2S 0.32961 107 15 C 1S 1.99199 108 2S 0.71479 109 2PX 0.76605 110 2PY 0.51528 111 2PZ 0.67472 112 3S 0.47393 113 3PX 0.27239 114 3PY 0.10718 115 3PZ 0.20377 116 4XX 0.01359 117 4YY 0.00067 118 4ZZ 0.00701 119 4XY 0.01161 120 4XZ 0.01316 121 4YZ 0.02115 122 16 C 1S 1.99169 123 2S 0.71046 124 2PX 0.63711 125 2PY 0.76855 126 2PZ 0.61987 127 3S 0.45339 128 3PX 0.37335 129 3PY 0.15637 130 3PZ 0.18411 131 4XX -0.01890 132 4YY 0.01124 133 4ZZ 0.00209 134 4XY 0.01107 135 4XZ 0.00968 136 4YZ 0.01759 137 17 C 1S 1.99169 138 2S 0.71046 139 2PX 0.63711 140 2PY 0.76855 141 2PZ 0.61987 142 3S 0.45339 143 3PX 0.37335 144 3PY 0.15637 145 3PZ 0.18411 146 4XX -0.01890 147 4YY 0.01123 148 4ZZ 0.00209 149 4XY 0.01107 150 4XZ 0.00967 151 4YZ 0.01759 152 18 H 1S 0.53884 153 2S 0.30739 154 19 H 1S 0.53170 155 2S 0.30824 156 20 H 1S 0.53170 157 2S 0.30824 158 21 H 1S 0.53872 159 2S 0.31117 160 22 O 1S 1.99242 161 2S 0.90308 162 2PX 1.06955 163 2PY 0.95053 164 2PZ 0.87493 165 3S 1.01137 166 3PX 0.64186 167 3PY 0.56889 168 3PZ 0.46614 169 4XX -0.01012 170 4YY -0.00024 171 4ZZ 0.00541 172 4XY 0.00486 173 4XZ 0.00404 174 4YZ 0.00917 175 23 O 1S 1.99242 176 2S 0.90308 177 2PX 1.06955 178 2PY 0.95053 179 2PZ 0.87493 180 3S 1.01137 181 3PX 0.64186 182 3PY 0.56889 183 3PZ 0.46614 184 4XX -0.01012 185 4YY -0.00024 186 4ZZ 0.00541 187 4XY 0.00486 188 4XZ 0.00404 189 4YZ 0.00917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.890417 0.360422 0.676576 -0.049094 -0.029422 0.006498 2 H 0.360422 0.609653 -0.035563 -0.008144 0.005699 -0.000159 3 C 0.676576 -0.035563 4.826236 0.361491 0.415638 -0.051777 4 H -0.049094 -0.008144 0.361491 0.620750 -0.051777 -0.006485 5 C -0.029422 0.005699 0.415638 -0.051777 4.826236 0.361491 6 H 0.006498 -0.000159 -0.051777 -0.006485 0.361491 0.620750 7 C -0.030630 0.000072 -0.029422 0.006498 0.676575 -0.049094 8 H 0.000072 0.000008 0.005699 -0.000159 -0.035563 -0.008144 9 C -0.028044 0.004683 -0.033233 -0.000129 -0.022524 0.006606 10 H 0.001849 -0.000148 0.001431 0.000014 -0.001573 -0.000170 11 H 0.001767 -0.000149 0.001532 0.000013 -0.001845 -0.000173 12 C 0.374087 -0.057087 -0.022524 0.006606 -0.033233 -0.000129 13 H -0.035343 -0.000942 -0.001572 -0.000170 0.001431 0.000014 14 H -0.034430 -0.000660 -0.001846 -0.000173 0.001532 0.000013 15 C 0.000058 0.000005 -0.000210 -0.000190 -0.000210 -0.000190 16 C -0.000638 -0.000008 -0.001203 0.000035 0.001368 0.000021 17 C 0.002711 -0.000114 0.001368 0.000021 -0.001203 0.000035 18 H 0.000003 0.000000 0.000058 -0.000005 0.000058 -0.000005 19 H 0.000008 0.000000 0.000001 0.000000 -0.000074 -0.000005 20 H -0.000011 0.000042 -0.000074 -0.000005 0.000001 0.000000 21 H 0.000191 -0.000007 0.000720 0.001048 0.000721 0.001048 22 O -0.000714 0.000006 0.001186 0.000000 -0.000120 -0.000017 23 O 0.000016 0.000000 -0.000120 -0.000017 0.001186 0.000000 7 8 9 10 11 12 1 C -0.030630 0.000072 -0.028044 0.001849 0.001767 0.374087 2 H 0.000072 0.000008 0.004683 -0.000148 -0.000149 -0.057087 3 C -0.029422 0.005699 -0.033233 0.001431 0.001532 -0.022524 4 H 0.006498 -0.000159 -0.000129 0.000014 0.000013 0.006606 5 C 0.676575 -0.035563 -0.022524 -0.001573 -0.001845 -0.033233 6 H -0.049094 -0.008144 0.006606 -0.000170 -0.000173 -0.000129 7 C 4.890417 0.360422 0.374087 -0.035344 -0.034430 -0.028044 8 H 0.360422 0.609653 -0.057087 -0.000942 -0.000660 0.004683 9 C 0.374087 -0.057087 5.061588 0.361185 0.363002 0.339960 10 H -0.035344 -0.000942 0.361185 0.612519 -0.039913 -0.032763 11 H -0.034430 -0.000660 0.363002 -0.039913 0.606874 -0.033146 12 C -0.028044 0.004683 0.339960 -0.032763 -0.033146 5.061588 13 H 0.001849 -0.000148 -0.032763 -0.013167 0.005107 0.361185 14 H 0.001767 -0.000149 -0.033147 0.005107 -0.012634 0.363002 15 C 0.000058 0.000005 -0.000016 -0.000008 0.000000 -0.000016 16 C 0.002711 -0.000114 -0.000961 0.001460 0.000092 0.000022 17 C -0.000638 -0.000008 0.000022 0.000478 0.000032 -0.000961 18 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000011 0.000042 0.000155 0.001669 -0.000008 -0.000065 20 H 0.000008 0.000000 -0.000065 -0.000057 0.000001 0.000155 21 H 0.000191 -0.000007 0.000019 0.000002 0.000001 0.000019 22 O 0.000016 0.000000 -0.000010 -0.000009 0.000000 -0.000054 23 O -0.000714 0.000006 -0.000054 -0.000026 -0.000002 -0.000010 13 14 15 16 17 18 1 C -0.035343 -0.034430 0.000058 -0.000638 0.002711 0.000003 2 H -0.000942 -0.000660 0.000005 -0.000008 -0.000114 0.000000 3 C -0.001572 -0.001846 -0.000210 -0.001203 0.001368 0.000058 4 H -0.000170 -0.000173 -0.000190 0.000035 0.000021 -0.000005 5 C 0.001431 0.001532 -0.000210 0.001368 -0.001203 0.000058 6 H 0.000014 0.000013 -0.000190 0.000021 0.000035 -0.000005 7 C 0.001849 0.001767 0.000058 0.002711 -0.000638 0.000003 8 H -0.000148 -0.000149 0.000005 -0.000114 -0.000008 0.000000 9 C -0.032763 -0.033147 -0.000016 -0.000961 0.000022 0.000000 10 H -0.013167 0.005107 -0.000008 0.001460 0.000478 0.000000 11 H 0.005107 -0.012634 0.000000 0.000092 0.000032 0.000000 12 C 0.361185 0.363002 -0.000016 0.000022 -0.000961 0.000000 13 H 0.612518 -0.039913 -0.000008 0.000478 0.001460 0.000000 14 H -0.039913 0.606874 0.000000 0.000032 0.000092 0.000000 15 C -0.000008 0.000000 4.663015 -0.055657 -0.055657 0.360495 16 C 0.000478 0.000032 -0.055657 4.817535 0.617578 0.004976 17 C 0.001460 0.000092 -0.055657 0.617578 4.817535 0.004976 18 H 0.000000 0.000000 0.360495 0.004976 0.004976 0.618721 19 H -0.000057 0.000001 0.006347 0.372752 -0.040905 -0.000189 20 H 0.001669 -0.000008 0.006347 -0.040905 0.372752 -0.000189 21 H 0.000002 0.000001 0.354433 0.005274 0.005274 -0.061799 22 O -0.000026 -0.000002 0.254356 -0.039724 0.242530 -0.040436 23 O -0.000009 0.000000 0.254356 0.242530 -0.039724 -0.040436 19 20 21 22 23 1 C 0.000008 -0.000011 0.000191 -0.000714 0.000016 2 H 0.000000 0.000042 -0.000007 0.000006 0.000000 3 C 0.000001 -0.000074 0.000720 0.001186 -0.000120 4 H 0.000000 -0.000005 0.001048 0.000000 -0.000017 5 C -0.000074 0.000001 0.000721 -0.000120 0.001186 6 H -0.000005 0.000000 0.001048 -0.000017 0.000000 7 C -0.000011 0.000008 0.000191 0.000016 -0.000714 8 H 0.000042 0.000000 -0.000007 0.000000 0.000006 9 C 0.000155 -0.000065 0.000019 -0.000010 -0.000054 10 H 0.001669 -0.000057 0.000002 -0.000009 -0.000026 11 H -0.000008 0.000001 0.000001 0.000000 -0.000002 12 C -0.000065 0.000155 0.000019 -0.000054 -0.000010 13 H -0.000057 0.001669 0.000002 -0.000026 -0.000009 14 H 0.000001 -0.000008 0.000001 -0.000002 0.000000 15 C 0.006347 0.006347 0.354433 0.254356 0.254356 16 C 0.372752 -0.040905 0.005274 -0.039724 0.242530 17 C -0.040905 0.372752 0.005274 0.242530 -0.039724 18 H -0.000189 -0.000189 -0.061799 -0.040436 -0.040436 19 H 0.534577 0.000583 -0.000169 0.002650 -0.037367 20 H 0.000583 0.534577 -0.000169 -0.037368 0.002650 21 H -0.000169 -0.000169 0.631334 -0.044117 -0.044117 22 O 0.002650 -0.037368 -0.044117 8.192274 -0.038530 23 O -0.037367 0.002650 -0.044117 -0.038530 8.192274 Mulliken charges: 1 1 C -0.106347 2 H 0.122392 3 C -0.114391 4 H 0.119872 5 C -0.114391 6 H 0.119872 7 C -0.106347 8 H 0.122392 9 C -0.303275 10 H 0.138406 11 H 0.144540 12 C -0.303275 13 H 0.138406 14 H 0.144541 15 C 0.212689 16 C 0.072345 17 C 0.072345 18 H 0.153772 19 H 0.160066 20 H 0.160066 21 H 0.150110 22 O -0.491893 23 O -0.491893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016045 3 C 0.005480 5 C 0.005480 7 C 0.016045 9 C -0.020328 12 C -0.020328 15 C 0.516571 16 C 0.232411 17 C 0.232411 22 O -0.491893 23 O -0.491893 Electronic spatial extent (au): = 1775.7942 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= 0.0001 ZZZ= 1.2623 XYY= 5.0017 XXY= 0.0000 XXZ= 2.1339 XZZ= -13.7221 YZZ= -0.0001 YYZ= -5.6878 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1368.6495 YYYY= -463.5962 ZZZZ= -443.4567 XXXY= 0.0007 XXXZ= -54.0187 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -8.1481 ZZZY= 0.0004 XXYY= -333.3210 XXZZ= -316.9879 YYZZ= -145.5189 XXYZ= -0.0002 YYXZ= 3.7808 ZZXY= 0.0001 N-N= 6.099075961845D+02 E-N=-2.384859925959D+03 KE= 4.957135145136D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.167686 29.027837 2 O -19.167683 29.027795 3 O -10.289786 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 1.427380 15 O -0.759633 1.736795 16 O -0.736844 1.476624 17 O -0.735467 1.564069 18 O -0.640643 1.924163 19 O -0.613475 1.445692 20 O -0.606806 1.716222 21 O -0.585211 1.398073 22 O -0.529020 1.296757 23 O -0.499532 1.007363 24 O -0.494661 1.129754 25 O -0.466349 1.319807 26 O -0.452195 0.889976 27 O -0.442233 1.660119 28 O -0.430426 1.794226 29 O -0.420917 1.388941 30 O -0.406662 1.221560 31 O -0.384294 1.894649 32 O -0.380994 1.347017 33 O -0.360961 1.039778 34 O -0.349741 1.388478 35 O -0.344165 2.502973 36 O -0.333771 2.223396 37 O -0.327139 1.388883 38 O -0.315201 1.357114 39 O -0.300553 1.045342 40 O -0.198336 1.213486 41 O -0.186014 1.984759 42 V -0.017435 1.241911 43 V 0.041749 1.634754 44 V 0.079233 0.906079 45 V 0.104507 1.753632 46 V 0.105029 0.915980 47 V 0.108963 1.518486 48 V 0.116552 1.037899 49 V 0.130395 1.834889 50 V 0.134160 0.983398 51 V 0.136257 1.227267 52 V 0.160729 1.179313 53 V 0.160969 1.271213 54 V 0.169150 1.956228 55 V 0.179523 1.359221 56 V 0.189844 1.524543 57 V 0.197209 1.690356 58 V 0.198518 1.213917 59 V 0.236867 1.338596 60 V 0.243335 1.312735 61 V 0.256445 1.365060 62 V 0.275918 1.698897 63 V 0.329348 1.946304 64 V 0.349860 1.467472 65 V 0.391157 2.251690 66 V 0.423644 1.744537 67 V 0.459949 2.129445 68 V 0.486561 1.633353 69 V 0.495357 1.788970 70 V 0.506122 2.317778 71 V 0.529575 2.302899 72 V 0.537621 1.830552 73 V 0.538245 2.223868 74 V 0.543688 2.168207 75 V 0.560048 1.984283 76 V 0.586706 1.839033 77 V 0.592018 2.207023 78 V 0.605545 1.959767 79 V 0.608735 2.361711 80 V 0.630219 2.294270 81 V 0.645894 2.374103 82 V 0.672506 1.965663 83 V 0.683247 2.469430 84 V 0.701938 2.078992 85 V 0.706032 2.353131 86 V 0.730420 2.218297 87 V 0.746731 2.452089 88 V 0.763556 2.424933 89 V 0.785169 2.335405 90 V 0.813072 2.429354 91 V 0.824823 2.657396 92 V 0.825216 2.607810 93 V 0.829154 2.373783 94 V 0.852563 2.720908 95 V 0.859631 2.595597 96 V 0.871517 2.749305 97 V 0.883453 2.671661 98 V 0.884420 2.632002 99 V 0.913561 2.460384 100 V 0.918608 2.406189 101 V 0.935678 2.130094 102 V 0.938640 2.596636 103 V 0.949846 2.627562 104 V 0.951046 2.546626 105 V 0.956470 2.578337 106 V 0.956847 2.741067 107 V 0.994710 3.147079 108 V 1.030119 2.824938 109 V 1.064623 2.378980 110 V 1.078191 2.896181 111 V 1.083337 2.436188 112 V 1.096237 2.548919 113 V 1.158702 2.731523 114 V 1.184754 2.444647 115 V 1.208163 2.445119 116 V 1.215709 2.352930 117 V 1.221638 2.548560 118 V 1.273012 2.397102 119 V 1.337683 2.406884 120 V 1.371158 3.011283 121 V 1.410498 2.683798 122 V 1.418086 2.503167 123 V 1.458057 2.691838 124 V 1.468782 2.620246 125 V 1.498621 2.569152 126 V 1.508349 2.648537 127 V 1.519657 2.714072 128 V 1.564878 2.867876 129 V 1.585005 2.694880 130 V 1.699567 2.896350 131 V 1.700376 2.950777 132 V 1.710513 2.989030 133 V 1.747613 2.837854 134 V 1.843309 2.966944 135 V 1.847354 3.116283 136 V 1.877727 3.327539 137 V 1.892836 3.248084 138 V 1.898970 3.169244 139 V 1.906853 3.421447 140 V 1.920914 3.867769 141 V 1.922624 3.448395 142 V 1.949251 3.429411 143 V 1.991211 3.304805 144 V 2.006590 3.389951 145 V 2.022985 3.519139 146 V 2.051121 3.751497 147 V 2.056031 3.492920 148 V 2.134582 3.617174 149 V 2.157362 3.475179 150 V 2.180812 3.641291 151 V 2.183038 3.628278 152 V 2.197538 3.470087 153 V 2.204782 3.489154 154 V 2.235520 3.449281 155 V 2.240331 3.535876 156 V 2.277503 3.744490 157 V 2.342349 3.584630 158 V 2.357137 3.665768 159 V 2.370214 3.658906 160 V 2.395843 3.678748 161 V 2.442315 3.819673 162 V 2.496830 3.883565 163 V 2.526791 3.765522 164 V 2.558861 4.226534 165 V 2.564401 4.304772 166 V 2.598055 3.867701 167 V 2.644312 4.226931 168 V 2.671487 4.652573 169 V 2.681133 4.304137 170 V 2.714004 4.241871 171 V 2.717813 4.244249 172 V 2.732581 4.447325 173 V 2.776318 4.824016 174 V 2.838591 4.593298 175 V 2.882695 4.581794 176 V 2.987227 4.850354 177 V 3.103118 4.800274 178 V 3.234341 5.031710 179 V 3.934105 10.568860 180 V 3.997145 10.829874 181 V 4.104015 10.262370 182 V 4.167559 10.221237 183 V 4.190431 10.216582 184 V 4.200864 10.115527 185 V 4.311440 10.216491 186 V 4.364296 10.192013 187 V 4.401679 10.242656 188 V 4.418237 10.301786 189 V 4.687616 10.562033 Total kinetic energy from orbitals= 4.957135145136D+02 1|1| IMPERIAL COLLEGE-CHWS-279|SP|RB3LYP|6-31G(d)|C9H12O2|SB6014|09-No v-2017|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine p op=full gfprint||EX2_MOSREACTANTS_ENDO||0,1|C,0,-1.28318582,2.02064891 ,0.|H,0,-1.27940182,0.93198591,-0.017064|C,0,-1.95850482,2.71066891,0. 930865|H,0,-2.53139482,2.21623491,1.712183|C,0,-1.95850382,4.17252791, 0.930881|H,0,-2.53138582,4.66694691,1.712215|C,0,-1.28319182,4.8625669 1,0.000025|H,0,-1.27940582,5.95123091,-0.017016|C,0,-0.48131382,4.2131 4591,-1.088234|H,0,-0.85490282,4.57850991,-2.067483|H,0,0.56607118,4.5 7621191,-1.015087|C,0,-0.48129282,2.67009291,-1.088234|H,0,-0.85483782 ,2.30471891,-2.067496|H,0,0.56609918,2.30705491,-1.015052|C,0,-5.34803 082,3.44159891,-0.286755|C,0,-4.02941182,4.11434991,-2.03246|C,0,-4.02 940582,2.76888491,-2.03247|H,0,-6.44262682,3.44159391,-0.35587|H,0,-3. 57432382,4.89123891,-2.60563|H,0,-3.57430982,1.99200891,-2.60565|H,0,- 4.91637182,3.44159391,0.723271|O,0,-4.84317782,2.27473991,-1.001332|O, 0,-4.84318882,4.60847291,-1.001315||Version=EM64W-G09RevD.01|State=1-A |HF=-500.5194527|RMSD=6.426e-009|Dipole=0.2746529,0.0000014,-0.2350622 |Quadrupole=-0.5427972,-1.2654481,1.8082453,0.0000443,-3.7140819,-0.00 00251|PG=C01 [X(C9H12O2)]||@ IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 09 15:05:08 2017.