Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9096. 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-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition_state\exer2_endo_TS_freq_b3lyp_energy.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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 0.88254 -0.73068 1.56032 C 1.55782 -1.42092 0.62959 C 1.55797 1.421 0.62905 C 0.88258 0.73118 1.56001 H 0.30966 -1.22492 2.34176 H 0.30964 1.22579 2.34118 C -1.18835 -0.67291 -1.40304 H -0.7333 -1.44991 -1.97609 C -1.18825 0.67255 -1.40323 H -0.73307 1.44932 -1.97649 H 1.56179 2.50966 0.61176 H 1.56157 -2.50959 0.61276 C 2.35995 0.77131 -0.45899 H 1.98664 1.13665 -1.43836 H 3.40739 1.13419 -0.38565 C 2.35967 -0.77174 -0.45883 H 1.98589 -1.13714 -1.438 H 3.40701 -1.13497 -0.38579 O -2.0022 -1.16684 -0.37186 O -2.00203 1.1669 -0.37219 C -2.50699 0.00017 0.34252 H -3.60159 0.00024 0.27336 H -2.07538 0.00028 1.35256 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.882538 -0.730677 1.560315 2 6 0 1.557818 -1.420922 0.629587 3 6 0 1.557974 1.420997 0.629045 4 6 0 0.882575 0.731181 1.560005 5 1 0 0.309657 -1.224923 2.341759 6 1 0 0.309643 1.225788 2.341183 7 6 0 -1.188351 -0.672910 -1.403042 8 1 0 -0.733299 -1.449908 -1.976093 9 6 0 -1.188247 0.672554 -1.403230 10 1 0 -0.733067 1.449321 -1.976491 11 1 0 1.561789 2.509656 0.611764 12 1 0 1.561573 -2.509589 0.612764 13 6 0 2.359947 0.771313 -0.458987 14 1 0 1.986644 1.136646 -1.438355 15 1 0 3.407385 1.134189 -0.385646 16 6 0 2.359673 -0.771740 -0.458832 17 1 0 1.985893 -1.137144 -1.437995 18 1 0 3.407008 -1.134967 -0.385789 19 8 0 -2.002202 -1.166839 -0.371862 20 8 0 -2.002026 1.166895 -0.372191 21 6 0 -2.506992 0.000166 0.342521 22 1 0 -3.601585 0.000239 0.273360 23 1 0 -2.075375 0.000275 1.352564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341155 0.000000 3 C 2.439914 2.841919 0.000000 4 C 1.461858 2.439914 1.341155 0.000000 5 H 1.087716 2.127876 3.390070 2.183052 0.000000 6 H 2.183053 3.390070 2.127875 1.087716 2.450711 7 C 3.615716 3.497506 4.007009 3.878125 4.070907 8 H 3.954036 3.469816 4.503196 4.457823 4.447721 9 C 3.878119 4.006976 3.497433 3.615592 4.457474 10 H 4.457754 4.503120 3.469653 3.953837 5.185184 11 H 3.443964 3.930620 1.088803 2.126844 4.302069 12 H 2.126845 1.088803 3.930621 3.443965 2.491402 13 C 2.918269 2.575713 1.499688 2.502113 4.004101 14 H 3.701076 3.316840 2.130436 3.220797 4.762201 15 H 3.693148 3.313637 2.128891 3.212886 4.753953 16 C 2.502113 1.499688 2.575712 2.918269 3.500179 17 H 3.220632 2.130416 3.316603 3.700804 4.135700 18 H 3.213055 2.128911 3.313875 3.693425 4.128098 19 O 3.499324 3.706913 4.513708 3.956833 3.565362 20 O 3.956775 4.513629 3.706837 3.499164 4.293040 21 C 3.675060 4.315620 4.315647 3.675026 3.664875 22 H 4.722060 5.363398 5.363405 4.722015 4.590981 23 H 3.053965 3.967693 3.967765 3.053968 2.857970 6 7 8 9 10 6 H 0.000000 7 C 4.457383 0.000000 8 H 5.185166 1.067326 0.000000 9 C 4.070672 1.345464 2.244993 0.000000 10 H 4.447417 2.244993 2.899229 1.067326 0.000000 11 H 2.491401 4.663844 5.257621 3.872705 3.617974 12 H 4.302070 3.872847 3.618224 4.663880 5.257621 13 C 3.500178 3.945559 4.099220 3.673014 3.511303 14 H 4.135842 3.654632 3.791769 3.208823 2.790015 15 H 4.127953 5.041973 5.133453 4.729526 4.446733 16 C 4.004101 3.672843 3.511192 3.945327 4.098956 17 H 4.761874 3.208202 2.789512 3.653954 3.791111 18 H 4.754283 4.729231 4.446391 5.041695 5.133137 19 O 4.293006 1.403443 2.064897 2.260444 3.321119 20 O 3.565064 2.260443 3.321118 1.403442 2.064897 21 C 3.664728 2.288850 3.259551 2.288851 3.259552 22 H 4.590813 3.014490 3.923013 3.014492 3.923017 23 H 2.857894 2.972096 3.870937 2.972096 3.870934 11 12 13 14 15 11 H 0.000000 12 H 5.019245 0.000000 13 C 2.192122 3.542650 0.000000 14 H 2.503726 4.205093 1.109948 0.000000 15 H 2.508577 4.204874 1.110938 1.768250 0.000000 16 C 3.542648 2.192122 1.543053 2.177281 2.176148 17 H 4.204822 2.503850 2.177288 2.273790 2.878720 18 H 4.205142 2.508451 2.176143 2.878464 2.269156 19 O 5.214036 3.933568 4.774135 4.728038 5.878652 20 O 3.933440 5.214011 4.380734 4.128814 5.409527 21 C 4.788007 4.788019 4.992412 4.965468 6.065978 22 H 5.750837 5.750881 6.055638 5.953964 7.130624 23 H 4.480484 4.480414 4.852659 5.057723 5.862405 16 17 18 19 20 16 C 0.000000 17 H 1.109951 0.000000 18 H 1.110936 1.768251 0.000000 19 O 4.380596 4.128247 5.409322 0.000000 20 O 4.773911 4.727370 5.878469 2.333734 0.000000 21 C 4.992237 4.964849 6.065835 1.458443 1.458445 22 H 6.055465 5.953342 7.130466 2.082404 2.082405 23 H 4.852506 5.057157 5.862352 2.083544 2.083546 21 22 23 21 C 0.000000 22 H 1.096776 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 -1.107179 0.730737 1.382818 2 6 0 -1.602438 1.420929 0.345007 3 6 0 -1.602480 -1.420990 0.344586 4 6 0 -1.107153 -0.731121 1.382578 5 1 0 -0.685549 1.225028 2.255189 6 1 0 -0.685419 -1.225683 2.254745 7 6 0 1.466875 0.672858 -1.155744 8 1 0 1.123313 1.449822 -1.801868 9 6 0 1.466813 -0.672606 -1.155882 10 1 0 1.123170 -1.449407 -1.802159 11 1 0 -1.603092 -2.509650 0.326953 12 1 0 -1.603084 2.509595 0.327729 13 6 0 -2.193796 -0.771368 -0.870898 14 1 0 -1.649038 -1.136743 -1.766289 15 1 0 -3.237160 -1.134255 -0.988748 16 6 0 -2.193562 0.771685 -0.870772 17 1 0 -1.648375 1.137047 -1.765910 18 1 0 -3.236774 1.134901 -0.988932 19 8 0 2.080179 1.166847 0.005929 20 8 0 2.080077 -1.166887 0.005688 21 6 0 2.447020 -0.000118 0.800082 22 1 0 3.536001 -0.000179 0.930614 23 1 0 1.839353 -0.000185 1.715080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7388765 0.7713116 0.7488536 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.092266004339 1.380893563370 2.613147140040 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.028168551100 2.685166832590 0.651969637771 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.028247651716 -2.685281815326 0.651172865987 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.092215632831 -1.381617727194 2.612694129553 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -1.295499312112 2.314967880301 4.261688732173 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -1.295254278618 -2.316204786237 4.260850713813 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 2.771992035068 1.271516650138 -2.184039575723 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 2.122753325139 2.739767044143 -3.405037432490 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 2.771875051940 -1.271041847944 -2.184299639937 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 28 - 28 2.122484132903 -2.738981797333 -3.405587325947 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -3.029404302148 -4.742550822965 0.617851652225 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -3.029389860540 4.742447704578 0.619317909507 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -4.145673667096 -1.457675074990 -1.645758318551 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -3.116230240585 -2.148132755683 -3.337802288772 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 -6.117346169048 -2.143431468111 -1.868463827570 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -4.145231187830 1.458272520882 -1.645519660246 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -3.114978017521 2.148707674234 -3.337087026569 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -6.116616523418 2.144651916241 -1.868811096882 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.930969190963 2.205020480407 0.011204329292 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 3.930775437371 -2.205097675235 0.010749339170 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 4.624198426639 -0.000222381339 1.511935659068 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 6.682073169141 -0.000338619787 1.758606408857 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 3.475874137742 -0.000348731891 3.241030806185 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7282202019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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. SCF Done: E(RPM6) = -0.561795859037E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9985 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 Alpha occ. eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 Alpha occ. eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58865 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46285 -0.46276 -0.45723 Alpha occ. eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 Alpha virt. eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 Alpha virt. eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 Alpha virt. eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19427 Alpha virt. eigenvalues -- 0.20493 0.20647 0.21213 0.21676 0.21719 Alpha virt. eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 Alpha virt. eigenvalues -- 0.24238 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 1 1 C 1S 0.01107 0.34784 0.00273 -0.07698 0.40374 2 1PX 0.00285 -0.05162 0.00063 -0.00152 0.00713 3 1PY -0.00207 -0.04416 0.00192 0.01374 -0.07111 4 1PZ -0.00296 -0.10794 -0.00121 -0.00331 0.01378 5 2 C 1S 0.00802 0.36478 0.00432 -0.01896 0.07200 6 1PX 0.00263 0.00091 0.00138 -0.01302 0.09901 7 1PY -0.00304 -0.11731 0.00002 0.00815 -0.03223 8 1PZ 0.00024 0.00312 -0.00018 -0.03475 0.20450 9 3 C 1S 0.00802 0.36478 -0.00432 -0.01898 0.07198 10 1PX 0.00263 0.00091 -0.00138 -0.01302 0.09903 11 1PY 0.00304 0.11731 0.00002 -0.00814 0.03217 12 1PZ 0.00025 0.00316 0.00018 -0.03475 0.20450 13 4 C 1S 0.01108 0.34784 -0.00273 -0.07699 0.40373 14 1PX 0.00285 -0.05163 -0.00063 -0.00152 0.00713 15 1PY 0.00207 0.04419 0.00192 -0.01374 0.07111 16 1PZ -0.00296 -0.10792 0.00121 -0.00331 0.01381 17 5 H 1S 0.00528 0.10446 0.00169 -0.03547 0.17667 18 6 H 1S 0.00528 0.10446 -0.00169 -0.03547 0.17666 19 7 C 1S 0.30206 0.00782 0.15622 0.46106 0.07844 20 1PX 0.08435 -0.01143 0.06790 -0.02865 -0.00489 21 1PY -0.07658 -0.00205 0.11881 -0.12812 -0.02538 22 1PZ 0.16128 -0.00600 0.12902 -0.06014 -0.00943 23 8 H 1S 0.06510 0.00895 0.06387 0.19029 0.02879 24 9 C 1S 0.30206 0.00782 -0.15623 0.46106 0.07844 25 1PX 0.08435 -0.01143 -0.06789 -0.02864 -0.00489 26 1PY 0.07654 0.00205 0.11884 0.12814 0.02538 27 1PZ 0.16130 -0.00600 -0.12899 -0.06011 -0.00943 28 10 H 1S 0.06510 0.00895 -0.06387 0.19029 0.02879 29 11 H 1S 0.00271 0.11666 -0.00226 -0.00414 0.01541 30 12 H 1S 0.00271 0.11666 0.00226 -0.00414 0.01542 31 13 C 1S 0.00658 0.37396 -0.00219 0.05264 -0.38714 32 1PX 0.00215 0.03557 -0.00087 -0.00077 0.03483 33 1PY 0.00092 0.05368 0.00134 0.00912 -0.07167 34 1PZ 0.00112 0.07242 -0.00032 -0.01510 0.07080 35 14 H 1S 0.00405 0.14406 -0.00196 0.03236 -0.18354 36 15 H 1S 0.00199 0.14330 -0.00080 0.02347 -0.18360 37 16 C 1S 0.00659 0.37396 0.00220 0.05266 -0.38713 38 1PX 0.00215 0.03554 0.00087 -0.00077 0.03485 39 1PY -0.00092 -0.05370 0.00134 -0.00911 0.07165 40 1PZ 0.00112 0.07242 0.00032 -0.01510 0.07081 41 17 H 1S 0.00405 0.14407 0.00197 0.03238 -0.18352 42 18 H 1S 0.00199 0.14329 0.00080 0.02348 -0.18360 43 19 O 1S 0.47986 -0.01983 0.62720 -0.14665 -0.03503 44 1PX -0.03649 -0.00367 -0.03448 -0.11762 -0.02283 45 1PY -0.21682 0.00590 -0.09023 0.05710 0.00859 46 1PZ -0.06007 -0.00034 -0.05831 -0.23558 -0.03782 47 20 O 1S 0.47986 -0.01982 -0.62720 -0.14665 -0.03504 48 1PX -0.03647 -0.00367 0.03447 -0.11762 -0.02283 49 1PY 0.21684 -0.00590 -0.09024 -0.05704 -0.00858 50 1PZ -0.06003 -0.00034 0.05829 -0.23559 -0.03782 51 21 C 1S 0.32723 -0.00994 0.00000 -0.41512 -0.06454 52 1PX -0.08505 -0.00156 0.00001 -0.01495 -0.00864 53 1PY 0.00002 0.00000 0.24489 0.00000 0.00000 54 1PZ -0.17702 0.00854 0.00003 -0.02360 0.00413 55 22 H 1S 0.09974 -0.00447 0.00000 -0.19052 -0.03226 56 23 H 1S 0.10179 0.00388 0.00000 -0.18798 -0.01637 6 7 8 9 10 O O O O O Eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 1 1 C 1S -0.26342 -0.00832 0.05093 0.28164 -0.21204 2 1PX 0.04705 0.00921 -0.00237 0.00127 -0.10244 3 1PY -0.17957 -0.00212 0.03245 0.17859 0.24016 4 1PZ 0.09838 0.00663 -0.00086 0.00150 -0.21325 5 2 C 1S -0.46847 -0.01452 0.01575 0.03388 0.36167 6 1PX -0.01117 0.00110 0.01769 0.13707 -0.00827 7 1PY 0.00240 0.00154 -0.00275 -0.01451 0.14443 8 1PZ -0.02430 -0.00542 0.04768 0.28346 -0.01764 9 3 C 1S 0.46847 -0.01452 -0.01574 -0.03388 0.36167 10 1PX 0.01117 0.00110 -0.01770 -0.13712 -0.00827 11 1PY 0.00240 -0.00154 -0.00274 -0.01442 -0.14442 12 1PZ 0.02431 -0.00541 -0.04768 -0.28344 -0.01768 13 4 C 1S 0.26343 -0.00832 -0.05094 -0.28164 -0.21204 14 1PX -0.04706 0.00921 0.00237 -0.00129 -0.10244 15 1PY -0.17954 0.00211 0.03244 0.17859 -0.24009 16 1PZ -0.09843 0.00663 0.00087 -0.00144 -0.21332 17 5 H 1S -0.11284 0.00234 0.03061 0.17395 -0.15868 18 6 H 1S 0.11285 0.00234 -0.03062 -0.17394 -0.15868 19 7 C 1S -0.00632 0.20704 -0.35289 0.05650 0.00128 20 1PX 0.00432 -0.07664 0.00535 0.00108 0.00114 21 1PY -0.00503 -0.21834 -0.25879 0.04129 -0.00595 22 1PZ 0.00187 -0.14117 0.01337 0.00083 -0.00268 23 8 H 1S -0.00840 0.07407 -0.27248 0.03988 -0.00100 24 9 C 1S 0.00633 0.20704 0.35290 -0.05649 0.00127 25 1PX -0.00431 -0.07662 -0.00538 -0.00107 0.00114 26 1PY -0.00503 0.21837 -0.25879 0.04130 0.00595 27 1PZ -0.00187 -0.14113 -0.01343 -0.00083 -0.00268 28 10 H 1S 0.00840 0.07407 0.27248 -0.03988 -0.00101 29 11 H 1S 0.21452 -0.00578 -0.00432 -0.00300 0.25140 30 12 H 1S -0.21452 -0.00578 0.00433 0.00300 0.25140 31 13 C 1S 0.23704 0.00258 0.05155 0.35241 -0.14035 32 1PX 0.03677 0.00137 0.00056 -0.01574 0.08396 33 1PY -0.14268 0.00207 -0.02806 -0.19319 -0.16558 34 1PZ 0.07510 -0.00810 -0.00959 -0.03256 0.17355 35 14 H 1S 0.10923 0.00710 0.03650 0.20336 -0.08990 36 15 H 1S 0.10845 0.00061 0.02825 0.20240 -0.08878 37 16 C 1S -0.23705 0.00259 -0.05155 -0.35241 -0.14035 38 1PX -0.03678 0.00137 -0.00057 0.01567 0.08396 39 1PY -0.14265 -0.00207 -0.02807 -0.19320 0.16553 40 1PZ -0.07513 -0.00811 0.00959 0.03253 0.17360 41 17 H 1S -0.10924 0.00711 -0.03651 -0.20336 -0.08989 42 18 H 1S -0.10846 0.00062 -0.02825 -0.20240 -0.08879 43 19 O 1S 0.00948 -0.36202 0.13712 -0.02249 -0.00644 44 1PX 0.00393 0.06761 0.17782 -0.03197 0.00943 45 1PY -0.00208 -0.17296 -0.06402 0.01069 -0.00889 46 1PZ 0.00321 0.14489 0.35123 -0.05925 0.00353 47 20 O 1S -0.00948 -0.36201 -0.13712 0.02248 -0.00643 48 1PX -0.00394 0.06762 -0.17783 0.03198 0.00943 49 1PY -0.00208 0.17292 -0.06393 0.01068 0.00889 50 1PZ -0.00323 0.14493 -0.35125 0.05925 0.00354 51 21 C 1S -0.00001 0.48699 0.00000 0.00000 0.01462 52 1PX 0.00000 0.05383 0.00001 0.00000 0.01521 53 1PY 0.00580 -0.00001 0.29338 -0.04964 0.00000 54 1PZ 0.00000 0.11571 0.00003 -0.00001 -0.00990 55 22 H 1S -0.00001 0.25439 0.00000 0.00000 0.01472 56 23 H 1S -0.00001 0.25276 0.00000 0.00000 -0.01193 11 12 13 14 15 O O O O O Eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58865 -0.57864 1 1 C 1S -0.00034 -0.01948 0.03673 0.23653 0.00566 2 1PX -0.02441 -0.12734 0.06319 0.08376 0.03677 3 1PY -0.02283 -0.15529 0.11167 0.11172 0.00223 4 1PZ -0.02817 -0.22337 0.18928 0.17413 -0.01598 5 2 C 1S -0.00338 -0.02456 0.01277 -0.23950 -0.00121 6 1PX -0.01351 -0.01756 -0.00866 0.03814 0.06602 7 1PY -0.04076 -0.27824 0.20979 -0.20337 0.00528 8 1PZ 0.00475 -0.00327 0.02787 0.08092 -0.02280 9 3 C 1S -0.00340 -0.02456 0.01276 0.23949 -0.00146 10 1PX -0.01350 -0.01756 -0.00865 -0.03784 0.06605 11 1PY 0.04077 0.27825 -0.20979 -0.20334 -0.00506 12 1PZ 0.00478 -0.00317 0.02781 -0.08112 -0.02275 13 4 C 1S -0.00032 -0.01948 0.03674 -0.23652 0.00591 14 1PX -0.02441 -0.12735 0.06320 -0.08361 0.03687 15 1PY 0.02283 0.15535 -0.11174 0.11178 -0.00234 16 1PZ -0.02815 -0.22331 0.18924 -0.17417 -0.01577 17 5 H 1S -0.02893 -0.20591 0.16169 0.27062 0.00255 18 6 H 1S -0.02891 -0.20591 0.16170 -0.27062 0.00286 19 7 C 1S -0.09837 0.01494 -0.00168 0.01377 0.00786 20 1PX 0.12845 0.09209 0.15810 -0.01329 -0.15686 21 1PY -0.28960 0.01422 -0.02539 0.00948 -0.20703 22 1PZ 0.23224 -0.09849 -0.07949 -0.02198 -0.25181 23 8 H 1S -0.30056 0.03203 -0.01383 0.02574 0.04018 24 9 C 1S -0.09837 0.01494 -0.00168 -0.01381 0.00787 25 1PX 0.12848 0.09209 0.15811 0.01322 -0.15685 26 1PY 0.28954 -0.01421 0.02540 0.00958 0.20708 27 1PZ 0.23229 -0.09849 -0.07949 0.02191 -0.25179 28 10 H 1S -0.30055 0.03203 -0.01383 -0.02575 0.04020 29 11 H 1S -0.02835 -0.19264 0.14241 0.26279 0.00284 30 12 H 1S -0.02833 -0.19264 0.14242 -0.26278 0.00312 31 13 C 1S 0.00690 -0.00574 0.00698 -0.18561 -0.00396 32 1PX -0.01823 0.06016 -0.08849 0.08937 0.17229 33 1PY 0.02257 0.12485 -0.09064 0.06264 -0.00378 34 1PZ 0.03372 0.16198 -0.12022 0.18711 -0.09605 35 14 H 1S -0.03156 -0.09934 0.05906 -0.17645 0.11439 36 15 H 1S 0.00682 -0.08050 0.08788 -0.17238 -0.10578 37 16 C 1S 0.00690 -0.00574 0.00698 0.18561 -0.00416 38 1PX -0.01824 0.06014 -0.08848 -0.08846 0.17241 39 1PY -0.02257 -0.12490 0.09069 0.06270 0.00368 40 1PZ 0.03373 0.16195 -0.12019 -0.18754 -0.09582 41 17 H 1S -0.03157 -0.09930 0.05902 0.17695 0.11422 42 18 H 1S 0.00681 -0.08054 0.08792 0.17189 -0.10596 43 19 O 1S -0.18728 0.02837 -0.00171 -0.00641 0.15839 44 1PX -0.01271 0.22768 0.29198 0.00885 0.17738 45 1PY -0.32947 0.03223 -0.01853 -0.00874 0.01204 46 1PZ -0.04257 -0.08449 -0.13628 0.02794 0.37361 47 20 O 1S -0.18728 0.02837 -0.00171 0.00646 0.15839 48 1PX -0.01268 0.22768 0.29198 -0.00872 0.17739 49 1PY 0.32949 -0.03223 0.01853 -0.00867 -0.01213 50 1PZ -0.04250 -0.08450 -0.13627 -0.02779 0.37363 51 21 C 1S -0.11940 0.01096 -0.01615 -0.00004 -0.14556 52 1PX -0.13100 0.34065 0.41445 0.00000 -0.14143 53 1PY 0.00003 0.00000 0.00001 0.02918 0.00002 54 1PZ -0.29713 -0.13405 -0.22218 -0.00012 -0.28759 55 22 H 1S -0.17515 0.21537 0.24233 -0.00003 -0.20436 56 23 H 1S -0.18111 -0.19498 -0.27116 -0.00009 -0.19257 16 17 18 19 20 O O O O O Eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 1 1 C 1S -0.01839 -0.00029 -0.00630 -0.03078 0.00776 2 1PX -0.00073 0.10601 -0.09175 0.14002 -0.01621 3 1PY -0.00812 -0.00368 0.34451 0.02465 -0.02513 4 1PZ -0.01239 -0.05362 -0.19304 0.28757 -0.01124 5 2 C 1S 0.01438 0.00048 -0.02388 -0.07355 -0.00368 6 1PX 0.00792 0.16313 0.17775 -0.00780 -0.00480 7 1PY 0.02152 -0.00272 -0.03149 0.46262 0.00147 8 1PZ -0.00736 -0.08028 0.37036 -0.02793 0.01027 9 3 C 1S -0.01438 0.00012 -0.02388 0.07355 -0.00369 10 1PX -0.00793 0.16315 0.17783 0.00780 -0.00481 11 1PY 0.02152 0.00301 0.03137 0.46261 -0.00151 12 1PZ 0.00738 -0.08024 0.37033 0.02808 0.01027 13 4 C 1S 0.01839 0.00006 -0.00630 0.03078 0.00775 14 1PX 0.00072 0.10616 -0.09173 -0.14007 -0.01620 15 1PY -0.00812 0.00354 -0.34445 0.02473 0.02514 16 1PZ 0.01239 -0.05330 -0.19315 -0.28755 -0.01120 17 5 H 1S -0.01849 -0.00256 -0.03219 0.20002 -0.01759 18 6 H 1S 0.01849 -0.00210 -0.03219 -0.20002 -0.01758 19 7 C 1S 0.18961 -0.02341 0.00010 -0.00474 -0.04134 20 1PX -0.15748 0.05986 -0.00690 -0.00044 -0.05137 21 1PY 0.13198 0.08375 0.00655 -0.00168 0.42559 22 1PZ -0.28919 0.12138 0.00611 0.00220 -0.08106 23 8 H 1S 0.33102 -0.02640 0.00225 -0.00294 0.26193 24 9 C 1S -0.18961 -0.02339 0.00010 0.00474 -0.04134 25 1PX 0.15750 0.05984 -0.00690 0.00042 -0.05142 26 1PY 0.13191 -0.08379 -0.00655 -0.00171 -0.42557 27 1PZ 0.28921 0.12134 0.00611 -0.00220 -0.08115 28 10 H 1S -0.33102 -0.02637 0.00225 0.00296 0.26193 29 11 H 1S -0.02323 -0.00117 -0.04386 -0.30648 -0.00013 30 12 H 1S 0.02323 -0.00080 -0.04386 0.30648 -0.00015 31 13 C 1S 0.02127 0.00060 0.00181 0.04454 -0.01082 32 1PX -0.02060 0.43564 -0.12111 0.07670 -0.02896 33 1PY -0.00824 0.00052 0.28920 0.01138 -0.03216 34 1PZ -0.00434 -0.20996 -0.24752 0.16891 -0.01161 35 14 H 1S 0.00146 0.26647 0.03451 -0.05410 0.00384 36 15 H 1S 0.02555 -0.26878 0.03457 -0.04736 0.02346 37 16 C 1S -0.02128 0.00033 0.00181 -0.04454 -0.01082 38 1PX 0.02058 0.43581 -0.12118 -0.07659 -0.02892 39 1PY -0.00823 -0.00070 -0.28913 0.01143 0.03217 40 1PZ 0.00435 -0.20960 -0.24758 -0.16897 -0.01160 41 17 H 1S -0.00146 0.26623 0.03446 0.05413 0.00384 42 18 H 1S -0.02554 -0.26901 0.03462 0.04733 0.02345 43 19 O 1S -0.08016 -0.07743 -0.00283 0.00355 -0.13944 44 1PX 0.15085 -0.04732 -0.01267 -0.00660 -0.00988 45 1PY -0.12119 -0.03908 -0.00166 0.01068 -0.33768 46 1PZ 0.33403 -0.16357 0.00133 0.00075 -0.00279 47 20 O 1S 0.08016 -0.07744 -0.00283 -0.00357 -0.13944 48 1PX -0.15086 -0.04732 -0.01268 0.00659 -0.00986 49 1PY -0.12111 0.03913 0.00166 0.01071 0.33767 50 1PZ -0.33405 -0.16354 0.00133 -0.00075 -0.00272 51 21 C 1S 0.00000 0.05000 0.00638 0.00000 0.07234 52 1PX 0.00001 0.09658 -0.00007 -0.00001 -0.16124 53 1PY 0.37239 -0.00002 0.00000 -0.00764 0.00005 54 1PZ 0.00004 0.05321 0.00425 -0.00002 -0.37260 55 22 H 1S 0.00000 0.09977 0.00419 0.00000 -0.12190 56 23 H 1S 0.00000 0.02454 0.00018 -0.00001 -0.13484 21 22 23 24 25 O O O O O Eigenvalues -- -0.49019 -0.48527 -0.46285 -0.46276 -0.45723 1 1 C 1S 0.00057 0.06451 0.00083 -0.00088 0.00276 2 1PX -0.00130 -0.10467 -0.01806 0.09272 0.02727 3 1PY -0.00005 -0.26015 -0.01342 -0.00104 0.00174 4 1PZ -0.00597 -0.21486 -0.02320 -0.05309 -0.01303 5 2 C 1S 0.00075 -0.01796 0.00291 0.00112 0.00040 6 1PX 0.00607 0.04483 -0.00118 0.20526 0.06961 7 1PY -0.00628 0.03109 -0.00277 -0.00634 0.00252 8 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H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.254878 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866644 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861623 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.254877 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.866641 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861629 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.396647 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.396648 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.797009 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.869915 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867524 Mulliken charges: 1 1 C -0.163048 2 C -0.127558 3 C -0.127563 4 C -0.163043 5 H 0.140021 6 H 0.140022 7 C -0.021486 8 H 0.185151 9 C -0.021476 10 H 0.185152 11 H 0.133931 12 H 0.133931 13 C -0.254878 14 H 0.133356 15 H 0.138377 16 C -0.254877 17 H 0.133359 18 H 0.138371 19 O -0.396647 20 O -0.396648 21 C 0.202991 22 H 0.130085 23 H 0.132476 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023027 2 C 0.006373 3 C 0.006368 4 C -0.023021 7 C 0.163665 9 C 0.163676 13 C 0.016855 16 C 0.016854 19 O -0.396647 20 O -0.396648 21 C 0.465552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7093 Y= 0.0001 Z= -0.9651 Tot= 1.1978 N-N= 3.607282202019D+02 E-N=-6.454695359649D+02 KE=-3.713611001223D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176865 -1.008460 2 O -1.071746 -1.115337 3 O -1.066924 -0.858716 4 O -0.975834 -0.928203 5 O -0.953994 -0.994818 6 O -0.948975 -0.985811 7 O -0.881860 -0.795644 8 O -0.810620 -0.722671 9 O -0.798770 -0.821168 10 O -0.760232 -0.786402 11 O -0.656945 -0.597408 12 O -0.633785 -0.622468 13 O -0.627014 -0.593538 14 O -0.588648 -0.651773 15 O -0.578642 -0.479475 16 O -0.574407 -0.507425 17 O -0.573374 -0.582833 18 O -0.534260 -0.496546 19 O -0.510704 -0.533132 20 O -0.503299 -0.436536 21 O -0.490193 -0.324363 22 O -0.485268 -0.506573 23 O -0.462854 -0.440260 24 O -0.462759 -0.485176 25 O -0.457232 -0.317053 26 O -0.428376 -0.446913 27 O -0.417009 -0.443574 28 O -0.412677 -0.450065 29 O -0.321350 -0.379977 30 O -0.316963 -0.255735 31 V 0.022880 -0.301518 32 V 0.032189 -0.251490 33 V 0.054580 -0.180186 34 V 0.076582 -0.141256 35 V 0.082435 -0.261576 36 V 0.104518 -0.126046 37 V 0.145732 -0.211860 38 V 0.152717 -0.222087 39 V 0.157019 -0.099338 40 V 0.169962 -0.200894 41 V 0.170992 -0.218040 42 V 0.179717 -0.268846 43 V 0.182635 -0.196443 44 V 0.187450 -0.243366 45 V 0.194274 -0.268779 46 V 0.204925 -0.217732 47 V 0.206470 -0.247367 48 V 0.212130 -0.215998 49 V 0.216763 -0.259482 50 V 0.217194 -0.243564 51 V 0.221946 -0.265443 52 V 0.228780 -0.257969 53 V 0.232440 -0.255522 54 V 0.236016 -0.236383 55 V 0.242284 -0.194119 56 V 0.242383 -0.226676 Total kinetic energy from orbitals=-3.713611001223D+01 1|1| IMPERIAL COLLEGE-CHWS-282|SP|RPM6|ZDO|C9H12O2|ZWL115|25-Jan-2018| 0||# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||T itle Card Required||0,1|C,0,0.882538,-0.730677,1.560315|C,0,1.557818,- 1.420922,0.629587|C,0,1.557974,1.420997,0.629045|C,0,0.882575,0.731181 ,1.560005|H,0,0.309657,-1.224923,2.341759|H,0,0.309643,1.225788,2.3411 83|C,0,-1.188351,-0.67291,-1.403042|H,0,-0.733299,-1.449908,-1.976093| C,0,-1.188247,0.672554,-1.40323|H,0,-0.733067,1.449321,-1.976491|H,0,1 .561789,2.509656,0.611764|H,0,1.561573,-2.509589,0.612764|C,0,2.359947 ,0.771313,-0.458987|H,0,1.986644,1.136646,-1.438355|H,0,3.407385,1.134 189,-0.385646|C,0,2.359673,-0.77174,-0.458832|H,0,1.985893,-1.137144,- 1.437995|H,0,3.407008,-1.134967,-0.385789|O,0,-2.002202,-1.166839,-0.3 71862|O,0,-2.002026,1.166895,-0.372191|C,0,-2.506992,0.000166,0.342521 |H,0,-3.601585,0.000239,0.27336|H,0,-2.075375,0.000275,1.352564||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0561796|RMSD=2.499e-009|Dipole=0.3 433237,-0.0000718,-0.3227839|PG=C01 [X(C9H12O2)]||@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 14:43:47 2018.