Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8796. 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 16-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\irc of re actants 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 2.35972 0.77147 -0.45911 C 1.55802 1.42096 0.62924 C 0.8827 0.73099 1.56014 C 0.88255 -0.73087 1.56011 C 1.55786 -1.42095 0.62929 C 2.35993 -0.77159 -0.45886 H 1.98583 1.13663 -1.43832 H 1.56192 2.50963 0.61221 H 0.30992 1.22546 2.34151 H 0.30955 -1.22525 2.34139 H 1.56153 -2.50962 0.61222 H 1.98669 -1.13716 -1.43816 C -2.50702 0.00001 0.34259 C -1.18835 -0.67274 -1.40307 C -1.18837 0.67273 -1.4031 H -2.07539 0.00003 1.35263 H -0.73323 -1.44963 -1.97622 H -0.73328 1.4496 -1.97628 H -3.60161 -0.00001 0.27345 O -2.00214 -1.16687 -0.37194 O -2.00217 1.16687 -0.37198 H 3.40708 1.13467 -0.38629 H 3.40735 -1.13449 -0.38535 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359719 0.771467 -0.459107 2 6 0 1.558021 1.420964 0.629240 3 6 0 0.882700 0.730989 1.560137 4 6 0 0.882547 -0.730870 1.560112 5 6 0 1.557856 -1.420954 0.629287 6 6 0 2.359928 -0.771586 -0.458860 7 1 0 1.985827 1.136634 -1.438317 8 1 0 1.561917 2.509627 0.612205 9 1 0 0.309923 1.225462 2.341514 10 1 0 0.309550 -1.225250 2.341386 11 1 0 1.561531 -2.509618 0.612218 12 1 0 1.986685 -1.137157 -1.438162 13 6 0 -2.507020 0.000009 0.342594 14 6 0 -1.188348 -0.672739 -1.403074 15 6 0 -1.188366 0.672725 -1.403098 16 1 0 -2.075386 0.000031 1.352630 17 1 0 -0.733227 -1.449626 -1.976220 18 1 0 -0.733275 1.449604 -1.976280 19 1 0 -3.601614 -0.000005 0.273452 20 8 0 -2.002141 -1.166865 -0.371942 21 8 0 -2.002168 1.166869 -0.371982 22 1 0 3.407078 1.134667 -0.386294 23 1 0 3.407345 -1.134490 -0.385345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499688 0.000000 3 C 2.502113 1.341154 0.000000 4 C 2.918270 2.439913 1.461859 0.000000 5 C 2.575713 2.841918 2.439913 1.341154 0.000000 6 C 1.543053 2.575712 2.918267 2.502111 1.499687 7 H 1.109952 2.130412 3.220584 3.700726 3.316535 8 H 2.192122 1.088803 2.126844 3.443965 3.930620 9 H 3.500179 2.127875 1.087716 2.183053 3.390070 10 H 4.004102 3.390070 2.183053 1.087716 2.127875 11 H 3.542649 3.930620 3.443965 2.126844 1.088804 12 H 2.177280 3.316909 3.701155 3.220844 2.130441 13 C 4.992296 4.315766 3.675180 3.675010 4.315616 14 C 3.945324 4.007048 3.878184 3.615585 3.497421 15 C 3.672843 3.497556 3.615725 3.878063 4.006971 16 H 4.852593 3.967870 3.054117 3.053954 3.967729 17 H 4.098927 4.503168 4.457816 3.953856 3.469661 18 H 3.511167 3.469812 3.953989 4.457737 4.503150 19 H 6.055518 5.363541 4.722180 4.722008 5.363380 20 O 4.773945 4.513754 3.956904 3.499193 3.706831 21 O 4.380638 3.707014 3.499363 3.956764 4.513661 22 H 1.110935 2.128917 3.213103 3.693505 3.313944 23 H 2.176151 3.313567 3.693067 3.212836 2.128885 6 7 8 9 10 6 C 0.000000 7 H 2.177290 0.000000 8 H 3.542649 2.503887 0.000000 9 H 4.004100 4.135658 2.491401 0.000000 10 H 3.500177 4.761781 4.302069 2.450712 0.000000 11 H 2.192123 4.204744 5.019245 4.302070 2.491401 12 H 1.109948 2.273791 4.205171 4.762295 4.135883 13 C 4.992481 4.964800 4.788227 3.665049 3.664628 14 C 3.673088 3.653828 4.663985 4.457569 4.070620 15 C 3.945632 3.208107 3.872946 4.070934 4.457266 16 H 4.852721 5.057144 4.480656 2.858194 2.857774 17 H 3.511371 3.790954 5.257691 5.185276 4.447409 18 H 4.099287 2.789421 3.618261 4.447679 5.185033 19 H 6.055708 5.953285 5.751092 4.591162 4.590728 20 O 4.380804 4.727277 5.214178 4.293217 3.565035 21 O 4.774205 4.128206 3.933742 3.565425 4.292859 22 H 2.176141 1.768251 2.508413 4.128141 4.754380 23 H 1.110939 2.878796 4.204795 4.753857 4.127909 11 12 13 14 15 11 H 0.000000 12 H 2.503690 0.000000 13 C 4.787905 4.965644 0.000000 14 C 3.872643 3.209011 2.288852 0.000000 15 C 4.663769 3.654839 2.288850 1.345464 0.000000 16 H 4.480370 5.057879 1.098399 2.972097 2.972097 17 H 3.617943 2.790173 3.259552 1.067326 2.244993 18 H 5.257556 3.791977 3.259551 2.244994 1.067327 19 H 5.750738 5.954143 1.096776 3.014492 3.014490 20 O 3.933359 4.128976 1.458444 1.403443 2.260443 21 O 5.213939 4.728237 1.458443 2.260445 1.403443 22 H 4.205221 2.878390 6.065911 5.041676 4.729206 23 H 2.508613 1.768249 6.066028 4.729628 5.042064 16 17 18 19 20 16 H 0.000000 17 H 3.870935 0.000000 18 H 3.870939 2.899230 0.000000 19 H 1.869224 3.923018 3.923013 0.000000 20 O 2.083545 2.064898 3.321119 2.082405 0.000000 21 O 2.083545 3.321120 2.064897 2.082404 2.333734 22 H 5.862480 5.133085 4.446320 7.130534 5.878512 23 H 5.862426 4.446856 5.133551 7.130679 5.409599 21 22 23 21 O 0.000000 22 H 5.409361 0.000000 23 H 5.878713 2.269157 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 2.193583 0.771490 -0.870915 2 6 0 1.602550 1.420964 0.344786 3 6 0 1.107249 0.730969 1.382705 4 6 0 1.107098 -0.730890 1.382682 5 6 0 1.602405 -1.420954 0.344811 6 6 0 2.193839 -0.771563 -0.870738 7 1 0 1.648309 1.136671 -1.766076 8 1 0 1.603289 2.509627 0.327346 9 1 0 0.685672 1.225425 2.255008 10 1 0 0.685289 -1.225287 2.254907 11 1 0 1.602927 -2.509618 0.327340 12 1 0 1.649188 -1.137120 -1.766120 13 6 0 -2.447065 -0.000012 0.800069 14 6 0 -1.466836 -0.672722 -1.155808 15 6 0 -1.466862 0.672742 -1.155805 16 1 0 -1.839417 -0.000005 1.715079 17 1 0 -1.123200 -1.449597 -1.802001 18 1 0 -1.123267 1.449633 -1.802000 19 1 0 -3.536048 -0.000032 0.930580 20 8 0 -2.080136 -1.166871 0.005800 21 8 0 -2.080177 1.166863 0.005807 22 1 0 3.236779 1.134695 -0.989243 23 1 0 3.237221 -1.134462 -0.988399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7388857 0.7712976 0.7488387 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.145271715995 1.457904984033 -1.645791527733 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 3.028380852450 2.685232171671 0.651550539340 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 2.092397047891 1.381330645189 2.612934011501 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 2.092112868274 -1.381182510287 2.612890995907 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 C5 Shell 5 SP 6 bf 17 - 20 3.028107280707 -2.685214543045 0.651599192020 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 C6 Shell 6 SP 6 bf 21 - 24 4.145753974145 -1.458042599398 -1.645455840947 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 H7 Shell 7 S 6 bf 25 - 25 3.114852020120 2.147997352156 -3.337400124042 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 H8 Shell 8 S 6 bf 26 - 26 3.029776675323 4.742507681857 0.618594148617 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 H9 Shell 9 S 6 bf 27 - 27 1.295731851458 2.315717447684 4.261348194301 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 H10 Shell 10 S 6 bf 28 - 28 1.295009426947 -2.315457062516 4.261156021119 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 3.029093737700 -4.742490765485 0.618582387429 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 3.116513205208 -2.148844915259 -3.337482313002 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 -4.624282565278 -0.000023044488 1.511911114823 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 C14 Shell 14 SP 6 bf 35 - 38 -2.771918554665 -1.271261127714 -2.184160798160 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 C15 Shell 15 SP 6 bf 39 - 42 -2.771968258050 1.271297354080 -2.184154141852 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 H16 Shell 16 S 6 bf 43 - 43 -3.475993600900 -0.000008508818 3.241030266037 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 H17 Shell 17 S 6 bf 44 - 44 -2.122540822625 -2.739341088786 -3.405288495824 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 45 - 45 -2.122667885337 2.739409607910 -3.405286390858 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 H19 Shell 19 S 6 bf 46 - 46 -6.682161856739 -0.000060371501 1.758540723814 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 O20 Shell 20 SP 6 bf 47 - 50 -3.930887687344 -2.205066529785 0.010960097114 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 O21 Shell 21 SP 6 bf 51 - 54 -3.930965495831 2.205051597456 0.010973222278 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 H22 Shell 22 S 6 bf 55 - 55 6.116625794873 2.144263705011 -1.869399154824 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 6.117460750563 -2.143821603874 -1.867803087297 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 360.7273300404 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=911121. 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) = -0.561796372918E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 0.00658 0.37396 -0.00219 0.05265 -0.38714 2 1PX -0.00215 -0.03554 0.00087 0.00077 -0.03485 3 1PY -0.00092 -0.05368 -0.00134 -0.00911 0.07167 4 1PZ 0.00112 0.07243 -0.00032 -0.01510 0.07080 5 2 C 1S 0.00802 0.36478 -0.00431 -0.01895 0.07200 6 1PX -0.00263 -0.00092 0.00138 0.01301 -0.09901 7 1PY -0.00304 -0.11731 -0.00002 0.00814 -0.03220 8 1PZ 0.00024 0.00314 0.00018 -0.03475 0.20450 9 3 C 1S 0.01107 0.34784 -0.00272 -0.07697 0.40374 10 1PX -0.00284 0.05162 0.00063 0.00152 -0.00714 11 1PY -0.00207 -0.04418 -0.00192 0.01374 -0.07111 12 1PZ -0.00296 -0.10794 0.00121 -0.00331 0.01379 13 4 C 1S 0.01108 0.34784 0.00273 -0.07698 0.40374 14 1PX -0.00285 0.05164 -0.00063 0.00152 -0.00712 15 1PY 0.00207 0.04417 -0.00192 -0.01373 0.07112 16 1PZ -0.00296 -0.10793 -0.00121 -0.00331 0.01379 17 5 C 1S 0.00802 0.36478 0.00432 -0.01898 0.07198 18 1PX -0.00263 -0.00090 -0.00138 0.01302 -0.09903 19 1PY 0.00304 0.11731 -0.00002 -0.00814 0.03221 20 1PZ 0.00024 0.00315 -0.00018 -0.03474 0.20449 21 6 C 1S 0.00658 0.37396 0.00219 0.05263 -0.38714 22 1PX -0.00215 -0.03557 -0.00087 0.00077 -0.03483 23 1PY 0.00092 0.05369 -0.00134 0.00912 -0.07166 24 1PZ 0.00112 0.07241 0.00032 -0.01510 0.07081 25 7 H 1S 0.00405 0.14407 -0.00196 0.03238 -0.18352 26 8 H 1S 0.00271 0.11666 -0.00226 -0.00413 0.01542 27 9 H 1S 0.00528 0.10446 -0.00169 -0.03546 0.17667 28 10 H 1S 0.00528 0.10446 0.00170 -0.03547 0.17666 29 11 H 1S 0.00271 0.11666 0.00226 -0.00415 0.01541 30 12 H 1S 0.00405 0.14406 0.00196 0.03235 -0.18354 31 13 C 1S 0.32723 -0.00994 0.00000 -0.41512 -0.06454 32 1PX 0.08505 0.00156 0.00000 0.01495 0.00864 33 1PY 0.00000 0.00000 -0.24489 0.00000 0.00000 34 1PZ -0.17702 0.00853 0.00000 -0.02360 0.00413 35 14 C 1S 0.30206 0.00782 0.15622 0.46106 0.07843 36 1PX -0.08436 0.01143 -0.06790 0.02865 0.00489 37 1PY 0.07656 0.00205 -0.11882 0.12813 0.02537 38 1PZ 0.16129 -0.00600 0.12900 -0.06012 -0.00943 39 15 C 1S 0.30206 0.00782 -0.15622 0.46106 0.07843 40 1PX -0.08435 0.01143 0.06790 0.02865 0.00489 41 1PY -0.07657 -0.00205 -0.11882 -0.12813 -0.02537 42 1PZ 0.16129 -0.00600 -0.12900 -0.06012 -0.00943 43 16 H 1S 0.10179 0.00387 0.00000 -0.18798 -0.01637 44 17 H 1S 0.06510 0.00895 0.06387 0.19029 0.02879 45 18 H 1S 0.06510 0.00896 -0.06387 0.19029 0.02878 46 19 H 1S 0.09974 -0.00447 0.00000 -0.19052 -0.03225 47 20 O 1S 0.47986 -0.01982 0.62720 -0.14665 -0.03503 48 1PX 0.03648 0.00367 0.03447 0.11763 0.02283 49 1PY 0.21683 -0.00590 0.09023 -0.05707 -0.00858 50 1PZ -0.06005 -0.00034 -0.05830 -0.23559 -0.03781 51 21 O 1S 0.47986 -0.01982 -0.62720 -0.14665 -0.03503 52 1PX 0.03649 0.00367 -0.03448 0.11763 0.02283 53 1PY -0.21683 0.00590 0.09023 0.05708 0.00858 54 1PZ -0.06005 -0.00034 0.05830 -0.23559 -0.03781 55 22 H 1S 0.00199 0.14329 -0.00080 0.02348 -0.18361 56 23 H 1S 0.00199 0.14330 0.00080 0.02347 -0.18359 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 -0.23705 0.00259 -0.05155 0.35241 -0.14035 2 1PX 0.03677 -0.00137 0.00057 0.01566 -0.08396 3 1PY -0.14267 -0.00207 -0.02806 0.19319 0.16556 4 1PZ -0.07511 -0.00811 0.00960 -0.03257 0.17357 5 2 C 1S -0.46847 -0.01452 0.01575 -0.03388 0.36167 6 1PX 0.01118 -0.00110 -0.01769 0.13707 0.00829 7 1PY 0.00240 0.00154 -0.00274 0.01446 0.14443 8 1PZ -0.02430 -0.00542 0.04767 -0.28347 -0.01766 9 3 C 1S -0.26342 -0.00833 0.05092 -0.28164 -0.21204 10 1PX -0.04706 -0.00921 0.00238 0.00125 0.10246 11 1PY -0.17955 -0.00212 0.03244 -0.17859 0.24012 12 1PZ 0.09840 0.00663 -0.00087 -0.00148 -0.21329 13 4 C 1S 0.26343 -0.00831 -0.05093 0.28164 -0.21204 14 1PX 0.04705 -0.00921 -0.00236 -0.00131 0.10243 15 1PY -0.17956 0.00211 0.03244 -0.17859 -0.24013 16 1PZ -0.09840 0.00663 0.00086 0.00146 -0.21329 17 5 C 1S 0.46847 -0.01452 -0.01574 0.03388 0.36167 18 1PX -0.01116 -0.00111 0.01770 -0.13714 0.00826 19 1PY 0.00240 -0.00154 -0.00275 0.01448 -0.14443 20 1PZ 0.02431 -0.00541 -0.04767 0.28343 -0.01766 21 6 C 1S 0.23704 0.00258 0.05155 -0.35241 -0.14035 22 1PX -0.03678 -0.00137 -0.00055 -0.01574 -0.08397 23 1PY -0.14267 0.00207 -0.02806 0.19319 -0.16555 24 1PZ 0.07512 -0.00810 -0.00958 0.03252 0.17357 25 7 H 1S -0.10923 0.00711 -0.03650 0.20336 -0.08989 26 8 H 1S -0.21452 -0.00578 0.00433 -0.00300 0.25140 27 9 H 1S -0.11285 0.00233 0.03061 -0.17394 -0.15868 28 10 H 1S 0.11285 0.00234 -0.03061 0.17395 -0.15868 29 11 H 1S 0.21452 -0.00578 -0.00432 0.00300 0.25140 30 12 H 1S 0.10924 0.00710 0.03650 -0.20336 -0.08991 31 13 C 1S -0.00002 0.48699 0.00000 -0.00001 0.01462 32 1PX 0.00000 -0.05383 -0.00001 0.00000 -0.01521 33 1PY 0.00580 0.00000 0.29338 0.04963 -0.00001 34 1PZ 0.00000 0.11571 0.00000 0.00000 -0.00990 35 14 C 1S 0.00634 0.20704 0.35290 0.05648 0.00127 36 1PX 0.00431 0.07663 0.00537 -0.00107 -0.00114 37 1PY -0.00503 0.21836 -0.25879 -0.04130 0.00595 38 1PZ -0.00187 -0.14115 -0.01340 0.00083 -0.00268 39 15 C 1S -0.00631 0.20704 -0.35289 -0.05650 0.00128 40 1PX -0.00431 0.07664 -0.00536 0.00108 -0.00114 41 1PY -0.00504 -0.21836 -0.25879 -0.04128 -0.00595 42 1PZ 0.00187 -0.14115 0.01340 -0.00083 -0.00268 43 16 H 1S -0.00001 0.25276 0.00000 0.00000 -0.01193 44 17 H 1S 0.00841 0.07407 0.27248 0.03988 -0.00101 45 18 H 1S -0.00839 0.07407 -0.27248 -0.03987 -0.00100 46 19 H 1S -0.00001 0.25439 0.00000 -0.00001 0.01472 47 20 O 1S -0.00948 -0.36202 -0.13712 -0.02247 -0.00643 48 1PX 0.00394 -0.06762 0.17783 0.03198 -0.00943 49 1PY -0.00208 0.17294 -0.06397 -0.01069 0.00889 50 1PZ -0.00323 0.14491 -0.35124 -0.05924 0.00354 51 21 O 1S 0.00947 -0.36202 0.13712 0.02249 -0.00644 52 1PX -0.00393 -0.06761 -0.17783 -0.03197 -0.00943 53 1PY -0.00208 -0.17294 -0.06398 -0.01068 -0.00888 54 1PZ 0.00321 0.14491 0.35124 0.05925 0.00352 55 22 H 1S -0.10846 0.00062 -0.02824 0.20240 -0.08879 56 23 H 1S 0.10845 0.00061 0.02825 -0.20240 -0.08878 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 0.00690 0.00574 -0.00698 0.18561 -0.00422 2 1PX 0.01824 0.06014 -0.08848 0.08820 -0.17244 3 1PY -0.02256 0.12487 -0.09067 0.06266 0.00363 4 1PZ 0.03373 -0.16197 0.12021 -0.18769 -0.09575 5 2 C 1S -0.00338 0.02456 -0.01277 -0.23950 -0.00112 6 1PX 0.01351 -0.01753 -0.00868 -0.03825 -0.06601 7 1PY -0.04075 0.27825 -0.20979 -0.20335 0.00535 8 1PZ 0.00475 0.00323 -0.02783 0.08091 -0.02282 9 3 C 1S -0.00034 0.01948 -0.03673 0.23653 0.00558 10 1PX 0.02440 -0.12732 0.06318 -0.08381 -0.03674 11 1PY -0.02284 0.15533 -0.11170 0.11176 0.00219 12 1PZ -0.02816 0.22335 -0.18926 0.17409 -0.01605 13 4 C 1S -0.00031 0.01948 -0.03674 -0.23652 0.00599 14 1PX 0.02441 -0.12738 0.06321 0.08357 -0.03690 15 1PY 0.02282 -0.15531 0.11170 0.11175 -0.00238 16 1PZ -0.02815 0.22334 -0.18925 -0.17421 -0.01571 17 5 C 1S -0.00340 0.02456 -0.01277 0.23949 -0.00154 18 1PX 0.01350 -0.01758 -0.00863 0.03773 -0.06605 19 1PY 0.04077 -0.27825 0.20978 -0.20336 -0.00499 20 1PZ 0.00478 0.00321 -0.02785 -0.08113 -0.02273 21 6 C 1S 0.00690 0.00574 -0.00697 -0.18562 -0.00389 22 1PX 0.01822 0.06016 -0.08848 -0.08964 -0.17225 23 1PY 0.02257 -0.12489 0.09066 0.06267 -0.00382 24 1PZ 0.03372 -0.16196 0.12020 0.18697 -0.09612 25 7 H 1S -0.03157 0.09929 -0.05901 0.17710 0.11416 26 8 H 1S -0.02833 0.19264 -0.14242 -0.26278 0.00321 27 9 H 1S -0.02893 0.20591 -0.16169 0.27062 0.00245 28 10 H 1S -0.02891 0.20592 -0.16169 -0.27062 0.00295 29 11 H 1S -0.02835 0.19264 -0.14241 0.26279 0.00275 30 12 H 1S -0.03156 0.09936 -0.05907 -0.17630 0.11444 31 13 C 1S -0.11940 -0.01096 0.01615 -0.00007 -0.14556 32 1PX 0.13101 0.34064 0.41445 0.00001 0.14144 33 1PY 0.00000 0.00000 0.00001 0.02918 -0.00002 34 1PZ -0.29712 0.13406 0.22219 -0.00020 -0.28759 35 14 C 1S -0.09837 -0.01494 0.00168 -0.01382 0.00788 36 1PX -0.12847 0.09209 0.15810 -0.01319 0.15687 37 1PY 0.28957 0.01421 -0.02539 0.00962 0.20705 38 1PZ 0.23226 0.09849 0.07949 0.02187 -0.25182 39 15 C 1S -0.09837 -0.01494 0.00168 0.01376 0.00785 40 1PX -0.12846 0.09209 0.15810 0.01332 0.15686 41 1PY -0.28957 -0.01421 0.02540 0.00944 -0.20706 42 1PZ 0.23226 0.09849 0.07950 -0.02200 -0.25178 43 16 H 1S -0.18111 0.19498 0.27116 -0.00015 -0.19257 44 17 H 1S -0.30055 -0.03202 0.01383 -0.02575 0.04021 45 18 H 1S -0.30056 -0.03203 0.01383 0.02573 0.04017 46 19 H 1S -0.17515 -0.21536 -0.24233 -0.00006 -0.20437 47 20 O 1S -0.18728 -0.02837 0.00171 0.00648 0.15838 48 1PX 0.01269 0.22767 0.29198 0.00869 -0.17740 49 1PY 0.32948 0.03223 -0.01852 -0.00865 -0.01208 50 1PZ -0.04254 0.08450 0.13628 -0.02773 0.37364 51 21 O 1S -0.18728 -0.02837 0.00171 -0.00639 0.15840 52 1PX 0.01271 0.22767 0.29198 -0.00889 -0.17739 53 1PY -0.32948 -0.03222 0.01853 -0.00875 0.01209 54 1PZ -0.04254 0.08450 0.13628 0.02799 0.37359 55 22 H 1S 0.00681 0.08055 -0.08793 0.17174 -0.10601 56 23 H 1S 0.00682 0.08049 -0.08787 -0.17253 -0.10572 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 -0.02128 -0.00025 0.00181 -0.04454 -0.01082 2 1PX -0.02061 0.43586 0.12119 0.07656 0.02891 3 1PY -0.00822 0.00078 -0.28917 0.01140 0.03216 4 1PZ 0.00434 0.20950 -0.24752 -0.16898 -0.01160 5 2 C 1S 0.01438 -0.00059 -0.02388 -0.07355 -0.00368 6 1PX -0.00793 0.16312 -0.17773 0.00783 0.00480 7 1PY 0.02152 0.00264 -0.03142 0.46261 0.00145 8 1PZ -0.00737 0.08029 0.37038 -0.02800 0.01027 9 3 C 1S -0.01839 0.00039 -0.00630 -0.03078 0.00776 10 1PX 0.00072 0.10596 0.09178 -0.14001 0.01621 11 1PY -0.00812 0.00373 0.34447 0.02470 -0.02514 12 1PZ -0.01239 0.05371 -0.19309 0.28757 -0.01124 13 4 C 1S 0.01839 -0.00016 -0.00630 0.03078 0.00775 14 1PX -0.00073 0.10620 0.09170 0.14009 0.01620 15 1PY -0.00812 -0.00349 -0.34448 0.02468 0.02513 16 1PZ 0.01238 0.05321 -0.19310 -0.28754 -0.01119 17 5 C 1S -0.01438 -0.00001 -0.02388 0.07354 -0.00370 18 1PX 0.00793 0.16315 -0.17786 -0.00776 0.00481 19 1PY 0.02152 -0.00309 0.03144 0.46261 -0.00153 20 1PZ 0.00737 0.08023 0.37032 0.02802 0.01028 21 6 C 1S 0.02127 -0.00068 0.00181 0.04454 -0.01082 22 1PX 0.02058 0.43559 0.12111 -0.07673 0.02896 23 1PY -0.00824 -0.00044 0.28916 0.01141 -0.03216 24 1PZ -0.00435 0.21007 -0.24758 0.16889 -0.01161 25 7 H 1S -0.00144 -0.26616 0.03445 0.05414 0.00384 26 8 H 1S 0.02322 0.00070 -0.04386 0.30648 -0.00016 27 9 H 1S -0.01849 0.00269 -0.03219 0.20002 -0.01760 28 10 H 1S 0.01848 0.00197 -0.03219 -0.20002 -0.01757 29 11 H 1S -0.02322 0.00128 -0.04386 -0.30648 -0.00012 30 12 H 1S 0.00148 -0.26654 0.03453 -0.05409 0.00384 31 13 C 1S 0.00000 -0.05000 0.00638 0.00001 0.07234 32 1PX -0.00001 0.09658 0.00007 0.00001 0.16124 33 1PY 0.37239 0.00005 0.00000 -0.00764 0.00000 34 1PZ 0.00001 -0.05321 0.00425 -0.00003 -0.37259 35 14 C 1S -0.18961 0.02337 0.00010 0.00473 -0.04134 36 1PX -0.15750 0.05983 0.00690 -0.00042 0.05141 37 1PY 0.13194 0.08379 -0.00655 -0.00173 -0.42558 38 1PZ 0.28920 -0.12132 0.00612 -0.00220 -0.08110 39 15 C 1S 0.18961 0.02342 0.00010 -0.00474 -0.04134 40 1PX 0.15748 0.05988 0.00690 0.00044 0.05139 41 1PY 0.13195 -0.08375 0.00655 -0.00166 0.42558 42 1PZ -0.28919 -0.12139 0.00611 0.00220 -0.08110 43 16 H 1S 0.00000 -0.02454 0.00018 -0.00001 -0.13484 44 17 H 1S -0.33102 0.02634 0.00224 0.00297 0.26193 45 18 H 1S 0.33102 0.02643 0.00225 -0.00293 0.26193 46 19 H 1S 0.00000 -0.09976 0.00419 0.00000 -0.12190 47 20 O 1S 0.08016 0.07745 -0.00283 -0.00357 -0.13944 48 1PX 0.15087 -0.04731 0.01268 -0.00658 0.00987 49 1PY -0.12115 -0.03912 0.00166 0.01073 0.33768 50 1PZ -0.33405 0.16351 0.00133 -0.00075 -0.00276 51 21 O 1S -0.08016 0.07742 -0.00283 0.00355 -0.13944 52 1PX -0.15085 -0.04734 0.01267 0.00661 0.00988 53 1PY -0.12116 0.03908 -0.00166 0.01067 -0.33768 54 1PZ 0.33403 0.16359 0.00133 0.00075 -0.00276 55 22 H 1S -0.02556 0.26908 0.03463 0.04732 0.02344 56 23 H 1S 0.02554 0.26871 0.03456 -0.04737 0.02347 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 -0.00094 0.09154 0.00333 0.00107 -0.00038 2 1PX -0.01271 -0.13937 0.00318 0.41251 0.15606 3 1PY -0.00109 -0.37575 -0.02366 0.00068 -0.00013 4 1PZ -0.00462 0.27958 0.02809 0.20069 0.08172 5 2 C 1S 0.00075 0.01796 -0.00290 -0.00113 -0.00040 6 1PX -0.00607 0.04483 -0.00247 0.20526 0.06961 7 1PY -0.00628 -0.03111 0.00272 0.00638 -0.00251 8 1PZ 0.00013 -0.09660 -0.01522 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0.00794 54 1PZ -0.00072 0.06102 -0.00068 -0.03707 -0.01028 55 22 H 1S 0.04858 0.00670 -0.04713 -0.00951 -0.36873 56 23 H 1S -0.04875 0.00670 0.04731 -0.00951 -0.36871 46 47 48 49 50 V V V V V Eigenvalues -- 0.20493 0.20647 0.21213 0.21676 0.21719 1 1 C 1S -0.02627 -0.04329 -0.08306 -0.23104 0.03667 2 1PX 0.03552 -0.05465 0.04381 -0.05450 -0.42011 3 1PY -0.00144 -0.02275 -0.04880 -0.09914 0.00472 4 1PZ 0.02651 -0.01354 -0.09520 0.07679 -0.22298 5 2 C 1S 0.00567 0.00128 0.35354 -0.06621 -0.01994 6 1PX -0.00255 0.01237 -0.06418 -0.02170 0.06663 7 1PY -0.00221 -0.02697 -0.19021 -0.32794 0.00846 8 1PZ -0.00681 -0.00106 0.13439 0.05478 0.02147 9 3 C 1S -0.00701 -0.01716 -0.09240 -0.20206 0.02728 10 1PX 0.00385 -0.00106 -0.19024 0.00733 -0.02960 11 1PY 0.00396 -0.00838 -0.06451 -0.10572 0.00601 12 1PZ 0.00030 -0.00410 0.39824 -0.01729 -0.02098 13 4 C 1S 0.00701 -0.01713 -0.09241 -0.20261 -0.02199 14 1PX -0.00385 -0.00105 -0.19029 0.00813 0.02947 15 1PY 0.00396 0.00838 0.06453 0.10582 0.00322 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0.00211 0.03276 0.01082 36 1PX 0.14112 -0.07715 0.00002 0.00582 0.00966 37 1PY -0.41226 0.29952 -0.00187 -0.03306 -0.03189 38 1PZ -0.26445 0.14194 0.00028 -0.01723 -0.02367 39 15 C 1S -0.04905 -0.30695 0.00210 0.03247 -0.01171 40 1PX -0.14115 -0.07703 0.00002 0.00556 -0.00981 41 1PY -0.41245 -0.29926 0.00185 0.03220 -0.03277 42 1PZ 0.26454 0.14176 0.00029 -0.01660 0.02412 43 16 H 1S -0.00001 -0.02321 0.01555 -0.02619 0.00033 44 17 H 1S -0.47407 0.50994 -0.00247 -0.06043 -0.04834 45 18 H 1S 0.47440 0.50962 -0.00245 -0.05915 0.04996 46 19 H 1S -0.00001 -0.03250 0.00029 0.00138 -0.00002 47 20 O 1S 0.02837 -0.00151 -0.00043 0.00060 0.00217 48 1PX 0.00174 0.04252 0.00061 -0.00566 -0.00009 49 1PY 0.07055 -0.05125 -0.00021 0.00541 0.00477 50 1PZ -0.00201 -0.07929 0.00201 0.00648 0.00125 51 21 O 1S -0.02837 -0.00149 -0.00043 0.00054 -0.00218 52 1PX -0.00172 0.04252 0.00061 -0.00566 0.00024 53 1PY 0.07058 0.05121 0.00022 -0.00528 0.00491 54 1PZ 0.00196 -0.07929 0.00201 0.00645 -0.00143 55 22 H 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0.000000 0.000000 0.000000 0.000000 13 C 3.797009 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.021477 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.021485 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867524 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.814848 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814849 19 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.869914 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.396649 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.396647 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861630 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861621 Mulliken charges: 1 1 C -0.254875 2 C -0.127563 3 C -0.163044 4 C -0.163045 5 C -0.127562 6 C -0.254880 7 H 0.133360 8 H 0.133931 9 H 0.140022 10 H 0.140022 11 H 0.133932 12 H 0.133356 13 C 0.202991 14 C -0.021477 15 C -0.021485 16 H 0.132476 17 H 0.185152 18 H 0.185151 19 H 0.130086 20 O -0.396649 21 O -0.396647 22 H 0.138370 23 H 0.138379 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016854 2 C 0.006368 3 C -0.023022 4 C -0.023024 5 C 0.006370 6 C 0.016855 13 C 0.465552 14 C 0.163676 15 C 0.163666 20 O -0.396649 21 O -0.396647 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7094 Y= 0.0000 Z= -0.9651 Tot= 1.1978 N-N= 3.607273300404D+02 E-N=-6.454677708345D+02 KE=-3.713609128861D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176865 -1.008460 2 O -1.071746 -1.115336 3 O -1.066924 -0.858715 4 O -0.975834 -0.928202 5 O -0.953994 -0.994819 6 O -0.948975 -0.985811 7 O -0.881860 -0.795643 8 O -0.810620 -0.722670 9 O -0.798771 -0.821168 10 O -0.760232 -0.786401 11 O -0.656945 -0.597408 12 O -0.633785 -0.622469 13 O -0.627014 -0.593537 14 O -0.588648 -0.651772 15 O -0.578642 -0.479474 16 O -0.574407 -0.507424 17 O -0.573374 -0.582834 18 O -0.534260 -0.496546 19 O -0.510704 -0.533132 20 O -0.503300 -0.436536 21 O -0.490193 -0.324363 22 O -0.485268 -0.506573 23 O -0.462854 -0.440269 24 O -0.462759 -0.485169 25 O -0.457232 -0.317049 26 O -0.428376 -0.446913 27 O -0.417009 -0.443574 28 O -0.412678 -0.450065 29 O -0.321351 -0.379977 30 O -0.316963 -0.255735 31 V 0.022880 -0.301517 32 V 0.032189 -0.251490 33 V 0.054580 -0.180186 34 V 0.076582 -0.141255 35 V 0.082435 -0.261575 36 V 0.104517 -0.126046 37 V 0.145732 -0.211859 38 V 0.152717 -0.222086 39 V 0.157019 -0.099338 40 V 0.169962 -0.200894 41 V 0.170991 -0.218040 42 V 0.179716 -0.268846 43 V 0.182635 -0.196443 44 V 0.187450 -0.243365 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 -0.259479 50 V 0.217194 -0.243566 51 V 0.221946 -0.265443 52 V 0.228780 -0.257969 53 V 0.232440 -0.255521 54 V 0.236016 -0.236383 55 V 0.242284 -0.194119 56 V 0.242383 -0.226676 Total kinetic energy from orbitals=-3.713609128861D+01 1|1| IMPERIAL COLLEGE-CHWS-275|SP|RPM6|ZDO|C9H12O2|TW2115|16-Nov-2017| 0||# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||T itle Card Required||0,1|C,0,2.359719,0.771467,-0.459107|C,0,1.558021,1 .420964,0.62924|C,0,0.8827,0.730989,1.560137|C,0,0.882547,-0.73087,1.5 60112|C,0,1.557856,-1.420954,0.629287|C,0,2.359928,-0.771586,-0.45886| H,0,1.985827,1.136634,-1.438317|H,0,1.561917,2.509627,0.612205|H,0,0.3 09923,1.225462,2.341514|H,0,0.30955,-1.22525,2.341386|H,0,1.561531,-2. 509618,0.612218|H,0,1.986685,-1.137157,-1.438162|C,0,-2.50702,0.000009 ,0.342594|C,0,-1.188348,-0.672739,-1.403074|C,0,-1.188366,0.672725,-1. 403098|H,0,-2.075386,0.000031,1.35263|H,0,-0.733227,-1.449626,-1.97622 |H,0,-0.733275,1.449604,-1.97628|H,0,-3.601614,-0.000005,0.273452|O,0, -2.002141,-1.166865,-0.371942|O,0,-2.002168,1.166869,-0.371982|H,0,3.4 07078,1.134667,-0.386294|H,0,3.407345,-1.13449,-0.385345||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0561796|RMSD=2.720e-009|Dipole=0.3433146, -0.0000262,-0.3227925|PG=C01 [X(C9H12O2)]||@ I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA 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 Nov 16 15:07:39 2017.