Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5380. 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-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Exo\SPEcalc.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 -1.18459 0.67281 -1.15105 C -1.18442 -0.67161 -1.15179 H -0.67079 1.44994 -1.6743 H -0.67042 -1.44804 -1.6759 O -2.08215 1.16608 -0.18806 O -2.08184 -1.16617 -0.18931 C -2.69823 -0.00046 0.43157 H -3.76806 -0.00047 0.1851 H -2.44559 -0.001 1.49916 C 1.74901 1.42048 0.29492 C 2.38752 0.73143 -0.66269 C 2.38831 -0.73036 -0.66304 C 1.75016 -1.42057 0.29398 C 0.98424 -0.77209 1.40762 C 0.98445 0.77063 1.4087 H 1.74672 2.50934 0.3155 H 2.93466 1.22396 -1.46319 H 2.93633 -1.22192 -1.46355 H 1.74903 -2.50944 0.31401 H -0.06746 -1.13562 1.35938 H 1.38748 1.13667 2.37591 H -0.06722 1.13447 1.36252 H 1.38572 -1.13955 2.37492 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184592 0.672807 -1.151047 2 6 0 -1.184419 -0.671612 -1.151786 3 1 0 -0.670785 1.449939 -1.674304 4 1 0 -0.670418 -1.448042 -1.675895 5 8 0 -2.082154 1.166083 -0.188062 6 8 0 -2.081837 -1.166169 -0.189313 7 6 0 -2.698227 -0.000459 0.431565 8 1 0 -3.768059 -0.000471 0.185102 9 1 0 -2.445592 -0.000997 1.499158 10 6 0 1.749006 1.420480 0.294923 11 6 0 2.387519 0.731429 -0.662689 12 6 0 2.388312 -0.730364 -0.663038 13 6 0 1.750156 -1.420569 0.293982 14 6 0 0.984242 -0.772087 1.407623 15 6 0 0.984447 0.770632 1.408704 16 1 0 1.746723 2.509339 0.315498 17 1 0 2.934662 1.223957 -1.463193 18 1 0 2.936326 -1.221915 -1.463548 19 1 0 1.749028 -2.509440 0.314012 20 1 0 -0.067457 -1.135623 1.359378 21 1 0 1.387483 1.136667 2.375905 22 1 0 -0.067220 1.134465 1.362522 23 1 0 1.385718 -1.139554 2.374917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344419 0.000000 3 H 1.068518 2.244510 0.000000 4 H 2.244513 1.068518 2.897981 0.000000 5 O 1.405802 2.260932 2.069167 3.322694 0.000000 6 O 2.260932 1.405809 3.322693 2.069174 2.332252 7 C 2.291078 2.291083 3.263259 3.263264 1.457499 8 H 2.985448 2.985447 3.892838 3.892833 2.083837 9 H 3.011265 3.011276 3.914846 3.914862 2.083476 10 C 3.354973 3.882628 3.119954 4.238650 3.869855 11 C 3.605816 3.868654 3.300431 3.889429 4.515769 12 C 3.869455 3.606485 3.890303 3.301026 4.879260 13 C 3.883694 3.356026 4.239684 3.120953 4.648627 14 C 3.652171 3.356153 4.144248 3.564113 3.963016 15 C 3.356579 3.652418 3.564574 4.144375 3.479955 16 H 3.757155 4.567599 3.305448 5.046690 4.088791 17 H 4.167668 4.544996 3.618685 4.492374 5.176654 18 H 4.546382 4.169001 4.493826 3.620059 5.702152 19 H 4.569379 3.759160 5.048324 3.307569 5.332870 20 H 3.289475 2.787267 4.031422 3.110313 3.428035 21 H 4.389775 4.725374 4.553987 5.228074 4.314299 22 H 2.789207 3.291169 3.112254 4.033010 2.542689 23 H 4.724782 4.388873 5.227893 4.553234 4.889883 6 7 8 9 10 6 O 0.000000 7 C 1.457500 0.000000 8 H 2.083839 1.097855 0.000000 9 H 2.083477 1.097078 1.864313 0.000000 10 C 4.647644 4.670719 5.698172 4.589709 0.000000 11 C 4.878535 5.253367 6.256642 5.344997 1.341458 12 C 4.516257 5.253931 6.257235 5.345437 2.439781 13 C 3.870719 4.671590 5.699055 4.590418 2.841049 14 C 3.479417 3.886988 4.967325 3.516635 2.574940 15 C 3.963200 3.887347 4.967707 3.516925 1.499120 16 H 5.331235 5.105892 6.060443 5.027757 1.089056 17 H 5.700942 6.067845 7.010176 6.262840 2.129642 18 H 5.177716 6.068904 7.011330 6.263650 3.388835 19 H 4.090628 5.107532 6.062161 5.029085 3.929966 20 H 2.541083 3.011708 4.044991 2.638644 3.311535 21 H 4.890765 4.665462 5.715970 4.093340 2.131135 22 H 3.429255 3.012795 4.046061 2.639052 2.126088 23 H 4.312763 4.663986 5.714387 4.091724 3.318453 11 12 13 14 15 11 C 0.000000 12 C 1.461793 0.000000 13 C 2.439784 1.341459 0.000000 14 C 2.918208 2.502157 1.499116 0.000000 15 C 2.502162 2.918208 2.574932 1.542719 0.000000 16 H 2.128012 3.444538 3.929968 3.541450 2.190723 17 H 1.087546 2.181311 3.388840 4.003738 3.500948 18 H 2.181311 1.087547 2.129642 3.500943 4.003737 19 H 3.444539 2.128009 1.089056 2.190725 3.541441 20 H 3.688027 3.207055 2.126024 1.113803 2.177784 21 H 3.224491 3.704408 3.317437 2.177961 1.109909 22 H 3.207750 3.689189 3.312527 2.177739 1.113782 23 H 3.705568 3.225182 2.131214 1.109898 2.177934 16 17 18 19 20 16 H 0.000000 17 H 2.495425 0.000000 18 H 4.301444 2.445873 0.000000 19 H 5.018780 4.301446 2.495419 0.000000 20 H 4.203175 4.748394 4.122993 2.505949 0.000000 21 H 2.501711 4.140055 4.764790 4.204309 2.883310 22 H 2.505380 4.123587 4.749788 4.204304 2.270090 23 H 4.205467 4.766183 4.140650 2.501182 1.772866 21 22 23 21 H 0.000000 22 H 1.772882 0.000000 23 H 2.276222 2.882210 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 -1.294041 0.672815 -1.080336 2 6 0 -1.293849 -0.671604 -1.081171 3 1 0 -0.819987 1.450008 -1.639777 4 1 0 -0.819580 -1.447973 -1.641573 5 8 0 -2.118676 1.165981 -0.054158 6 8 0 -2.118325 -1.166271 -0.055576 7 6 0 -2.687641 -0.000633 0.608860 8 1 0 -3.772653 -0.000694 0.441428 9 1 0 -2.357480 -0.001219 1.655079 10 6 0 1.737557 1.420575 0.146900 11 6 0 2.304244 0.731618 -0.854956 12 6 0 2.305089 -0.730175 -0.855454 13 6 0 1.738790 -1.420474 0.145698 14 6 0 1.056476 -0.772102 1.312494 15 6 0 1.056676 0.770617 1.313654 16 1 0 1.736728 2.509433 0.167656 17 1 0 2.791250 1.224225 -1.693358 18 1 0 2.793017 -1.221646 -1.693988 19 1 0 1.739191 -2.509346 0.165689 20 1 0 0.004088 -1.135697 1.341396 21 1 0 1.529460 1.136618 2.248756 22 1 0 0.004431 1.134391 1.344658 23 1 0 1.527751 -1.139603 2.247757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8378539 0.7600626 0.7219897 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.445382976740 1.271435631815 -2.041539502110 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 -2.445021148183 -1.269147975803 -2.043116298562 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 H3 Shell 3 S 6 bf 9 - 9 -1.549550751855 2.740117593150 -3.098728515810 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 H4 Shell 4 S 6 bf 10 - 10 -1.548781678818 -2.736272598424 -3.102122885686 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 O5 Shell 5 SP 6 bf 11 - 14 -4.003718162729 2.203385289275 -0.102343459529 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 O6 Shell 6 SP 6 bf 15 - 18 -4.003054361483 -2.203932073948 -0.105022760612 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 C7 Shell 7 SP 6 bf 19 - 22 -5.078905530035 -0.001197010129 1.150579383435 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 -7.129281054916 -0.001311189036 0.834178716787 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 24 - 24 -4.454991469675 -0.002304355479 3.127645553270 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 C10 Shell 10 SP 6 bf 25 - 28 3.283507084618 2.684498075853 0.277601026367 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 C11 Shell 11 SP 6 bf 29 - 32 4.354389687126 1.382557893626 -1.615632254863 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 C12 Shell 12 SP 6 bf 33 - 36 4.355986040690 -1.379830402811 -1.616573840866 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 C13 Shell 13 SP 6 bf 37 - 40 3.285835969271 -2.684306213165 0.275330068057 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 41 - 44 1.996450266813 -1.459061847471 2.480254409112 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 45 - 48 1.996827811207 1.456254454976 2.482447042896 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 49 - 49 3.281940769331 4.742140833614 0.316823375665 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 50 - 50 5.274698821883 2.313450785743 -3.199983137050 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 51 - 51 5.278036947477 -2.308577209896 -3.201173785978 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 52 - 52 3.286594651248 -4.741976543516 0.313106075558 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 H20 Shell 20 S 6 bf 53 - 53 0.007725511880 -2.146156860067 2.534871702814 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 H21 Shell 21 S 6 bf 54 - 54 2.890260184003 2.147897570006 4.249533332745 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 H22 Shell 22 S 6 bf 55 - 55 0.008374236833 2.143687419249 2.541034552646 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 2.887030797716 -2.153536809313 4.247644575376 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 361.9560645240 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) = -0.585312734294E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9984 ********************************************************************** 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 -- -1.18174 -1.07129 -1.07115 -0.97903 -0.95270 Alpha occ. eigenvalues -- -0.94970 -0.88642 -0.81324 -0.79716 -0.76062 Alpha occ. eigenvalues -- -0.65980 -0.63992 -0.63052 -0.58809 -0.58296 Alpha occ. eigenvalues -- -0.57702 -0.56699 -0.53416 -0.51168 -0.50738 Alpha occ. eigenvalues -- -0.49509 -0.48329 -0.47041 -0.46676 -0.45151 Alpha occ. eigenvalues -- -0.42719 -0.41684 -0.41450 -0.32217 -0.32198 Alpha virt. eigenvalues -- 0.02110 0.02989 0.04900 0.07073 0.07980 Alpha virt. eigenvalues -- 0.09950 0.14825 0.15193 0.15405 0.16902 Alpha virt. eigenvalues -- 0.17169 0.17298 0.18002 0.18275 0.20015 Alpha virt. eigenvalues -- 0.20455 0.20611 0.21050 0.21680 0.22089 Alpha virt. eigenvalues -- 0.22226 0.22972 0.23258 0.23805 0.24083 Alpha virt. eigenvalues -- 0.24224 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18174 -1.07129 -1.07115 -0.97903 -0.95270 1 1 C 1S 0.29907 0.15385 0.01387 0.46526 -0.01085 2 1PX -0.11339 -0.09105 0.01825 0.03762 -0.01107 3 1PY -0.07643 0.11705 -0.00011 -0.12847 0.00652 4 1PZ 0.14126 0.11299 -0.00303 -0.04661 -0.00062 5 2 C 1S 0.29907 -0.15428 0.00760 0.46526 -0.01086 6 1PX -0.11341 0.09019 0.02194 0.03758 -0.01108 7 1PY 0.07623 0.11711 0.00489 0.12855 -0.00651 8 1PZ 0.14136 -0.11264 -0.00761 -0.04645 -0.00063 9 3 H 1S 0.06380 0.06198 0.01424 0.18852 -0.00371 10 4 H 1S 0.06380 -0.06251 0.01171 0.18851 -0.00372 11 5 O 1S 0.47964 0.62859 -0.02171 -0.14036 0.02615 12 1PX 0.04112 0.03926 0.00966 0.17191 -0.01087 13 1PY -0.21728 -0.09068 0.01010 0.05834 -0.00323 14 1PZ -0.05422 -0.05208 0.00024 -0.20967 -0.00473 15 6 O 1S 0.47964 -0.62719 -0.04726 -0.14035 0.02620 16 1PX 0.04106 -0.03959 0.00807 0.17192 -0.01090 17 1PY 0.21736 -0.09027 -0.01378 -0.05803 0.00324 18 1PZ -0.05395 0.05191 0.00234 -0.20974 -0.00473 19 7 C 1S 0.33046 0.00046 -0.02307 -0.42725 0.00490 20 1PX 0.12742 0.00000 -0.00174 0.01764 -0.00452 21 1PY 0.00011 0.24722 0.00502 0.00001 -0.00001 22 1PZ -0.14990 -0.00012 0.01345 -0.02692 -0.01494 23 8 H 1S 0.10194 0.00020 -0.01008 -0.19307 0.00521 24 9 H 1S 0.10207 0.00001 -0.00070 -0.19763 -0.01148 25 10 C 1S 0.01353 0.00009 0.36780 -0.01260 0.06421 26 1PX -0.00410 -0.00222 0.00231 -0.00300 0.11540 27 1PY -0.00454 0.00244 -0.11754 0.00419 -0.03036 28 1PZ 0.00190 0.00061 -0.00805 -0.00690 -0.20059 29 11 C 1S 0.00845 -0.00427 0.35555 -0.00695 0.40539 30 1PX -0.00343 -0.00009 -0.06017 -0.00233 0.01028 31 1PY -0.00101 0.00303 -0.04487 0.00088 -0.07201 32 1PZ 0.00355 -0.00094 0.10427 -0.00601 -0.01735 33 12 C 1S 0.00845 -0.01017 0.35542 -0.00700 0.40539 34 1PX -0.00344 0.00254 -0.06019 -0.00232 0.01019 35 1PY 0.00100 0.00120 0.04482 -0.00084 0.07203 36 1PZ 0.00355 -0.00330 0.10424 -0.00603 -0.01730 37 13 C 1S 0.01353 -0.01504 0.36748 -0.01268 0.06422 38 1PX -0.00411 0.00213 0.00226 -0.00299 0.11544 39 1PY 0.00453 -0.00234 0.11755 -0.00418 0.03063 40 1PZ 0.00190 -0.00030 -0.00798 -0.00688 -0.20052 41 14 C 1S 0.02429 -0.01473 0.36344 -0.02616 -0.39655 42 1PX -0.00622 0.00146 0.04136 -0.00397 0.03825 43 1PY 0.00331 0.00318 0.05173 -0.00436 -0.07250 44 1PZ -0.00377 0.00315 -0.07217 -0.00341 -0.06526 45 15 C 1S 0.02427 -0.00010 0.36375 -0.02615 -0.39657 46 1PX -0.00622 -0.00313 0.04121 -0.00395 0.03825 47 1PY -0.00331 0.00528 -0.05146 0.00437 0.07258 48 1PZ -0.00377 -0.00020 -0.07234 -0.00342 -0.06515 49 16 H 1S 0.00467 0.00138 0.11784 -0.00334 0.01213 50 17 H 1S 0.00206 -0.00101 0.10758 -0.00103 0.17955 51 18 H 1S 0.00206 -0.00335 0.10753 -0.00105 0.17955 52 19 H 1S 0.00467 -0.00617 0.11768 -0.00338 0.01213 53 20 H 1S 0.02264 -0.01307 0.13773 -0.00902 -0.18552 54 21 H 1S 0.00800 -0.00006 0.13821 -0.01320 -0.18726 55 22 H 1S 0.02259 0.00741 0.13813 -0.00905 -0.18558 56 23 H 1S 0.00800 -0.00557 0.13807 -0.01320 -0.18730 6 7 8 9 10 O O O O O Eigenvalues -- -0.94970 -0.88642 -0.81324 -0.79716 -0.76062 1 1 C 1S -0.01009 0.21577 0.35522 0.02965 0.00134 2 1PX -0.00768 0.09854 0.00693 -0.00335 -0.00122 3 1PY -0.00798 -0.21908 0.26068 0.02169 0.00231 4 1PZ 0.00189 -0.12577 -0.00577 -0.00334 -0.00714 5 2 C 1S 0.01014 0.21577 -0.35522 -0.02970 0.00142 6 1PX 0.00767 0.09847 -0.00701 0.00339 -0.00124 7 1PY -0.00796 0.21926 0.26068 0.02164 -0.00235 8 1PZ -0.00190 -0.12550 0.00608 0.00340 -0.00714 9 3 H 1S -0.01362 0.07723 0.26967 0.02325 0.00522 10 4 H 1S 0.01363 0.07723 -0.26967 -0.02324 0.00526 11 5 O 1S 0.01708 -0.36629 -0.13414 -0.00393 0.00187 12 1PX -0.00844 -0.09942 0.25597 0.01351 -0.01232 13 1PY -0.00385 -0.17190 0.06536 0.00400 -0.00207 14 1PZ 0.00328 0.11642 -0.31054 -0.03254 -0.00370 15 6 O 1S -0.01711 -0.36630 0.13413 0.00395 0.00185 16 1PX 0.00848 -0.09946 -0.25600 -0.01347 -0.01227 17 1PY -0.00386 0.17173 0.06490 0.00392 0.00205 18 1PZ -0.00332 0.11663 0.31062 0.03259 -0.00379 19 7 C 1S -0.00005 0.47904 0.00001 0.00000 0.00988 20 1PX 0.00000 -0.08343 0.00004 0.00002 -0.01346 21 1PY 0.01078 -0.00007 -0.29944 -0.02377 0.00004 22 1PZ 0.00001 0.09821 -0.00018 0.00001 -0.01026 23 8 H 1S -0.00002 0.24999 0.00000 -0.00001 0.01295 24 9 H 1S -0.00002 0.25176 0.00000 0.00002 -0.00742 25 10 C 1S -0.46963 -0.00924 -0.01860 0.02486 0.36061 26 1PX -0.01381 -0.00003 -0.01979 0.15857 -0.00703 27 1PY 0.00189 0.00065 0.00192 -0.01541 0.14667 28 1PZ 0.02755 -0.00881 0.01934 -0.27777 0.01345 29 11 C 1S -0.26654 0.00582 -0.03206 0.28322 -0.21070 30 1PX 0.05446 -0.00108 -0.00141 0.00233 -0.11633 31 1PY -0.18180 -0.00275 -0.02051 0.17955 0.24158 32 1PZ -0.09517 -0.00593 -0.00510 -0.00426 0.20578 33 12 C 1S 0.26654 0.00582 0.03199 -0.28323 -0.21070 34 1PX -0.05432 -0.00107 0.00141 -0.00258 -0.11611 35 1PY -0.18192 0.00275 -0.02058 0.17953 -0.24186 36 1PZ 0.09501 -0.00592 0.00512 0.00436 0.20557 37 13 C 1S 0.46964 -0.00922 0.01867 -0.02486 0.36061 38 1PX 0.01378 -0.00003 0.01978 -0.15877 -0.00689 39 1PY 0.00192 -0.00064 0.00191 -0.01579 -0.14669 40 1PZ -0.02757 -0.00880 -0.01932 0.27764 0.01334 41 14 C 1S 0.23117 -0.01860 -0.02054 0.35693 -0.14489 42 1PX 0.04227 -0.00814 0.00802 -0.01535 0.09612 43 1PY -0.13955 -0.00221 0.01102 -0.19649 -0.16499 44 1PZ -0.07310 -0.00180 -0.00209 0.02822 -0.16340 45 15 C 1S -0.23115 -0.01864 0.02054 -0.35692 -0.14489 46 1PX -0.04217 -0.00814 -0.00797 0.01527 0.09598 47 1PY -0.13965 0.00220 0.01103 -0.19645 0.16521 48 1PZ 0.07297 -0.00179 0.00210 -0.02853 -0.16325 49 16 H 1S -0.21524 -0.00393 -0.00618 -0.00259 0.25234 50 17 H 1S -0.11431 0.00431 -0.01759 0.17640 -0.15812 51 18 H 1S 0.11431 0.00431 0.01756 -0.17640 -0.15812 52 19 H 1S 0.21524 -0.00392 0.00624 0.00260 0.25234 53 20 H 1S 0.10485 0.00076 -0.01863 0.20134 -0.08941 54 21 H 1S -0.10527 -0.01069 0.01029 -0.20541 -0.09048 55 22 H 1S -0.10486 0.00073 0.01860 -0.20135 -0.08945 56 23 H 1S 0.10529 -0.01067 -0.01028 0.20543 -0.09052 11 12 13 14 15 O O O O O Eigenvalues -- -0.65980 -0.63992 -0.63052 -0.58809 -0.58296 1 1 C 1S -0.10243 -0.01338 0.00314 0.00010 0.02217 2 1PX -0.17992 0.13492 0.07723 -0.00516 0.19962 3 1PY -0.28391 -0.03164 -0.00366 0.00071 -0.21358 4 1PZ 0.19020 0.14277 0.03916 -0.00359 -0.26115 5 2 C 1S -0.10244 -0.01339 0.00315 -0.00030 0.02213 6 1PX -0.18000 0.13491 0.07726 0.00437 0.19952 7 1PY 0.28362 0.03151 0.00362 0.00004 0.21399 8 1PZ 0.19055 0.14282 0.03913 0.00441 -0.26083 9 3 H 1S -0.29574 -0.02952 0.00718 0.00062 0.05608 10 4 H 1S -0.29574 -0.02954 0.00722 -0.00088 0.05601 11 5 O 1S -0.18731 -0.02017 0.01371 0.00250 0.17362 12 1PX -0.00038 0.28145 0.10458 -0.01450 -0.27831 13 1PY -0.33575 -0.03953 0.00862 -0.00058 0.02750 14 1PZ -0.05061 0.23052 0.10832 -0.01421 0.34521 15 6 O 1S -0.18731 -0.02018 0.01371 -0.00315 0.17363 16 1PX -0.00049 0.28149 0.10455 0.01487 -0.27820 17 1PY 0.33581 0.03933 -0.00871 -0.00040 -0.02803 18 1PZ -0.05019 0.23058 0.10837 0.01272 0.34515 19 7 C 1S -0.11665 -0.01899 -0.00096 0.00019 -0.14569 20 1PX 0.18154 0.43507 0.16922 -0.00077 0.21997 21 1PY 0.00020 -0.00012 -0.00009 -0.00134 0.00022 22 1PZ -0.28563 0.31502 0.14337 -0.00012 -0.23738 23 8 H 1S -0.15488 -0.31830 -0.12359 0.00065 -0.20840 24 9 H 1S -0.20890 0.27284 0.11935 -0.00010 -0.19716 25 10 C 1S 0.00597 0.01402 -0.02292 0.23800 -0.00063 26 1PX 0.01577 -0.01746 -0.02411 -0.03816 0.01719 27 1PY -0.02319 0.13768 -0.32142 0.20805 0.00932 28 1PZ 0.01286 -0.03365 -0.00238 0.07168 0.01570 29 11 C 1S -0.00036 0.01371 -0.03434 -0.23563 -0.00223 30 1PX 0.00314 0.04030 -0.16590 -0.09583 0.01496 31 1PY -0.01028 0.07922 -0.17578 -0.11099 0.00389 32 1PZ 0.02776 -0.10749 0.26305 0.16930 -0.00627 33 12 C 1S -0.00044 0.01390 -0.03423 0.23565 -0.00134 34 1PX 0.00311 0.04046 -0.16612 0.09563 0.01536 35 1PY 0.01030 -0.07920 0.17535 -0.11079 -0.00428 36 1PZ 0.02777 -0.10762 0.26308 -0.16967 -0.00694 37 13 C 1S 0.00600 0.01385 -0.02304 -0.23800 -0.00152 38 1PX 0.01570 -0.01723 -0.02441 0.03713 0.01732 39 1PY 0.02313 -0.13754 0.32148 0.20808 -0.00854 40 1PZ 0.01293 -0.03391 -0.00223 -0.07196 0.01548 41 14 C 1S 0.00598 -0.02212 -0.02241 0.19197 0.00597 42 1PX 0.03547 -0.12765 0.05300 -0.10312 0.06534 43 1PY 0.01277 -0.07293 0.13154 -0.06678 0.00036 44 1PZ -0.00149 0.02827 -0.20356 0.17339 0.04173 45 15 C 1S 0.00599 -0.02219 -0.02248 -0.19193 0.00524 46 1PX 0.03546 -0.12757 0.05311 0.10072 0.06573 47 1PY -0.01277 0.07290 -0.13127 -0.06654 -0.00069 48 1PZ -0.00151 0.02832 -0.20373 -0.17486 0.04101 49 16 H 1S -0.01285 0.09535 -0.22083 0.26604 0.00642 50 17 H 1S -0.01627 0.09457 -0.24862 -0.27132 0.00831 51 18 H 1S -0.01633 0.09474 -0.24850 0.27139 0.00937 52 19 H 1S -0.01278 0.09516 -0.22095 -0.26600 0.00542 53 20 H 1S -0.02817 0.10663 -0.06808 0.17337 -0.04355 54 21 H 1S 0.00879 -0.01346 -0.14003 -0.17701 0.04553 55 22 H 1S -0.02814 0.10652 -0.06840 -0.17205 -0.04417 56 23 H 1S 0.00876 -0.01329 -0.14017 0.17572 0.04620 16 17 18 19 20 O O O O O Eigenvalues -- -0.57702 -0.56699 -0.53416 -0.51168 -0.50738 1 1 C 1S 0.19625 0.01779 0.00019 -0.00400 -0.03876 2 1PX 0.20478 -0.02382 0.00547 0.00268 0.06942 3 1PY 0.13698 0.02688 0.00460 -0.00070 0.43494 4 1PZ -0.25408 0.02465 0.00645 0.00149 -0.06972 5 2 C 1S -0.19625 0.01781 0.00016 0.00395 -0.03876 6 1PX -0.20485 -0.02381 0.00546 -0.00266 0.06952 7 1PY 0.13656 -0.02693 -0.00458 -0.00123 -0.43484 8 1PZ 0.25432 0.02460 0.00648 -0.00160 -0.07025 9 3 H 1S 0.33250 0.00174 0.00154 -0.00046 0.26611 10 4 H 1S -0.33252 0.00176 0.00150 0.00078 0.26610 11 5 O 1S -0.08618 -0.01069 -0.00194 0.00311 -0.13874 12 1PX -0.23411 0.09710 0.00948 0.01034 0.01007 13 1PY -0.12836 0.01234 -0.00330 0.01048 -0.33294 14 1PZ 0.27556 -0.00456 0.00371 0.00923 -0.00927 15 6 O 1S 0.08614 -0.01069 -0.00192 -0.00329 -0.13875 16 1PX 0.23421 0.09708 0.00952 -0.01032 0.00995 17 1PY -0.12794 -0.01230 0.00326 0.01092 0.33299 18 1PZ -0.27579 -0.00460 0.00370 -0.00924 -0.00890 19 7 C 1S 0.00002 0.03516 0.00484 0.00005 0.07689 20 1PX -0.00008 0.07734 0.00528 0.00021 0.25726 21 1PY 0.37483 -0.00010 0.00002 -0.00577 0.00022 22 1PZ 0.00026 0.16791 0.00628 -0.00015 -0.30367 23 8 H 1S 0.00002 -0.05322 -0.00195 -0.00011 -0.12124 24 9 H 1S 0.00002 0.13770 0.00425 -0.00004 -0.12658 25 10 C 1S -0.00612 0.00111 0.02683 -0.07509 -0.00436 26 1PX -0.01341 0.17615 -0.20136 -0.00960 -0.00618 27 1PY 0.00368 -0.01155 0.03247 0.45988 -0.00332 28 1PZ -0.00812 0.08988 0.35746 0.03225 -0.00615 29 11 C 1S -0.00375 0.00027 0.00518 -0.02934 -0.00172 30 1PX -0.00663 0.10522 0.10404 0.16334 -0.01255 31 1PY -0.00195 -0.00629 -0.34859 0.02515 -0.00021 32 1PZ -0.00689 0.08513 -0.18200 -0.28079 -0.00459 33 12 C 1S 0.00375 0.00134 0.00518 0.02933 -0.00175 34 1PX 0.00658 0.10581 0.10360 -0.16357 -0.01233 35 1PY -0.00194 0.00584 0.34884 0.02473 0.00016 36 1PZ 0.00693 0.08407 -0.18177 0.28072 -0.00495 37 13 C 1S 0.00610 -0.00001 0.02683 0.07508 -0.00445 38 1PX 0.01340 0.17610 -0.20168 0.00916 -0.00618 39 1PY 0.00374 0.01242 -0.03292 0.45993 0.00274 40 1PZ 0.00808 0.08991 0.35723 -0.03193 -0.00609 41 14 C 1S 0.00378 -0.00849 -0.00557 0.04249 0.00032 42 1PX 0.01239 0.43148 0.14537 0.08560 0.01642 43 1PY -0.00194 -0.00186 -0.28632 0.01244 0.00561 44 1PZ 0.00405 0.25615 -0.23518 -0.15982 0.01137 45 15 C 1S -0.00377 -0.00936 -0.00558 -0.04248 0.00038 46 1PX -0.01238 0.43221 0.14538 -0.08509 0.01654 47 1PY -0.00202 0.00108 0.28663 0.01218 -0.00564 48 1PZ -0.00404 0.25504 -0.23478 0.16013 0.01117 49 16 H 1S 0.00062 -0.00619 0.04751 0.30448 -0.00370 50 17 H 1S -0.00035 -0.01466 0.02851 0.20444 -0.00203 51 18 H 1S 0.00031 -0.01316 0.02850 -0.20444 -0.00176 52 19 H 1S -0.00066 -0.00728 0.04748 -0.30449 -0.00331 53 20 H 1S -0.00847 -0.27294 -0.03865 -0.04499 -0.01250 54 21 H 1S -0.00808 0.27362 -0.03351 0.05481 0.01112 55 22 H 1S 0.00844 -0.27369 -0.03885 0.04481 -0.01256 56 23 H 1S 0.00807 0.27429 -0.03372 -0.05464 0.01117 21 22 23 24 25 O O O O O Eigenvalues -- -0.49509 -0.48329 -0.47041 -0.46676 -0.45151 1 1 C 1S -0.07327 0.00217 0.00289 -0.00082 -0.01147 2 1PX 0.13652 -0.01387 -0.11491 0.36564 -0.09022 3 1PY 0.03656 0.00359 0.00820 -0.01056 -0.00651 4 1PZ -0.14911 -0.00814 -0.11580 0.29526 -0.05896 5 2 C 1S 0.07327 0.00217 -0.00291 -0.00082 0.01148 6 1PX -0.13654 -0.01389 0.11618 0.36510 0.09076 7 1PY 0.03637 -0.00359 0.00810 0.01028 -0.00658 8 1PZ 0.14916 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0.05383 -0.02067 0.04852 -0.36749 54 21 H 1S 0.04488 -0.02515 0.01114 -0.04928 0.39673 55 22 H 1S 0.04724 0.05388 -0.02067 -0.04816 -0.36750 56 23 H 1S -0.04454 -0.02521 0.01113 0.04891 0.39673 46 47 48 49 50 V V V V V Eigenvalues -- 0.20455 0.20611 0.21050 0.21680 0.22089 1 1 C 1S -0.06730 -0.30830 0.01422 0.00949 0.00075 2 1PX -0.19802 -0.11089 0.00445 0.00404 0.00021 3 1PY -0.39820 -0.29991 0.01413 0.01136 -0.00078 4 1PZ 0.23163 0.12779 -0.00584 -0.01198 0.00246 5 2 C 1S 0.06679 -0.30843 0.01421 0.00948 -0.00075 6 1PX 0.19795 -0.11131 0.00444 0.00399 -0.00021 7 1PY -0.39735 0.30036 -0.01408 -0.01128 -0.00077 8 1PZ -0.23191 0.12855 -0.00583 -0.01193 -0.00246 9 3 H 1S 0.48764 0.52025 -0.02480 -0.02504 0.00140 10 4 H 1S -0.48678 0.52108 -0.02475 -0.02492 -0.00138 11 5 O 1S -0.02830 -0.00278 -0.00006 0.00165 -0.00022 12 1PX -0.00112 0.05309 -0.00232 -0.00450 0.00046 13 1PY 0.06603 0.05032 -0.00217 -0.00526 0.00069 14 1PZ 0.00376 -0.06470 0.00360 -0.00341 0.00096 15 6 O 1S 0.02830 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1PY 0.00254 0.00238 -0.06261 0.10972 0.13349 36 1PZ -0.00386 0.01833 0.38072 -0.01800 -0.07657 37 13 C 1S 0.00114 -0.02081 -0.36135 -0.07164 0.29861 38 1PX -0.00045 0.00354 -0.07110 0.04293 0.12164 39 1PY -0.00402 0.00864 -0.17147 0.37665 0.03875 40 1PZ -0.00290 0.00640 0.12596 -0.08755 -0.17687 41 14 C 1S 0.00780 -0.00651 0.06769 -0.17899 -0.15343 42 1PX -0.01050 -0.00521 0.05464 0.04852 -0.07225 43 1PY 0.00182 0.00164 -0.04222 0.06489 -0.00604 44 1PZ -0.00511 -0.01250 -0.10363 -0.04836 -0.08548 45 15 C 1S -0.00780 -0.00649 0.06769 -0.17893 0.15372 46 1PX 0.01055 -0.00524 0.05440 0.05080 0.07239 47 1PY 0.00182 -0.00161 0.04236 -0.06480 -0.00606 48 1PZ 0.00511 -0.01247 -0.10372 -0.04710 0.08556 49 16 H 1S 0.00098 0.02015 0.10778 0.39378 0.18676 50 17 H 1S 0.00427 0.02154 0.28728 0.18471 -0.28371 51 18 H 1S -0.00419 0.02153 0.28725 0.18469 0.28339 52 19 H 1S -0.00089 0.02013 0.10776 0.39373 -0.18718 53 20 H 1S -0.01205 -0.00300 -0.01171 0.17806 0.04497 54 21 H 1S -0.00416 0.01730 -0.00224 0.14496 -0.20538 55 22 H 1S 0.01210 -0.00301 -0.01181 0.18019 -0.04518 56 23 H 1S 0.00412 0.01733 -0.00235 0.14719 0.20502 51 52 53 54 55 V V V V V Eigenvalues -- 0.22226 0.22972 0.23258 0.23805 0.24083 1 1 C 1S 0.00078 0.00256 -0.00236 0.00299 0.00020 2 1PX -0.00493 -0.00028 -0.00121 -0.00088 -0.00008 3 1PY -0.00522 0.00038 -0.00282 -0.00184 -0.00022 4 1PZ 0.01138 0.00705 -0.00076 0.01146 0.00030 5 2 C 1S -0.00076 0.00256 0.00235 -0.00301 -0.00020 6 1PX 0.00494 -0.00028 0.00120 0.00088 0.00008 7 1PY -0.00524 -0.00037 -0.00280 -0.00182 -0.00022 8 1PZ -0.01147 0.00708 0.00078 -0.01149 -0.00030 9 3 H 1S 0.01148 0.00323 0.00449 0.00733 0.00021 10 4 H 1S -0.01159 0.00327 -0.00446 -0.00734 -0.00021 11 5 O 1S -0.00123 -0.00145 0.00005 -0.00104 -0.00004 12 1PX 0.00467 0.00331 -0.00139 0.00464 0.00006 13 1PY 0.00469 0.00357 -0.00077 0.00427 0.00011 14 1PZ 0.00589 0.00630 -0.00196 0.00599 0.00013 15 6 O 1S 0.00124 -0.00145 -0.00005 0.00104 0.00004 16 1PX -0.00471 0.00332 0.00140 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0.14758 0.07385 0.38567 37 13 C 1S 0.06955 -0.21482 -0.20665 -0.13988 -0.14299 38 1PX -0.02818 -0.00984 0.03363 -0.07295 -0.03684 39 1PY 0.00829 0.21008 0.28084 0.09545 -0.30561 40 1PZ -0.08042 0.01418 -0.06018 0.11916 0.06992 41 14 C 1S -0.01528 0.22617 0.09131 -0.38206 0.07656 42 1PX 0.39955 -0.06620 -0.02355 0.12321 0.05690 43 1PY -0.00377 -0.14366 -0.12566 0.02333 0.05402 44 1PZ 0.23912 0.09647 0.02631 -0.17054 -0.10364 45 15 C 1S 0.01433 0.22624 -0.09126 0.38221 -0.07677 46 1PX -0.39951 -0.06601 0.02358 -0.12303 -0.05689 47 1PY -0.00364 0.14359 -0.12559 0.02320 0.05375 48 1PZ -0.23891 0.09686 -0.02643 0.17074 0.10363 49 16 H 1S 0.04495 0.33164 -0.37122 -0.15680 0.15108 50 17 H 1S -0.07155 -0.24276 -0.26761 0.01726 -0.32736 51 18 H 1S 0.07242 -0.24293 0.26750 -0.01692 0.32719 52 19 H 1S -0.04268 0.33158 0.37139 0.15674 -0.15108 53 20 H 1S 0.36942 -0.23134 -0.11440 0.34133 0.00946 54 21 H 1S 0.34177 -0.21585 0.10309 -0.30931 -0.01434 55 22 H 1S -0.36837 -0.23138 0.11445 -0.34145 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0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.120445 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.260999 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.260955 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867349 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859827 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859824 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 0.867351 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.851397 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862481 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.851451 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862498 Mulliken charges: 1 1 C -0.017676 2 C -0.017713 3 H 0.191528 4 H 0.191534 5 O -0.403029 6 O -0.403040 7 C 0.198167 8 H 0.131959 9 H 0.128964 10 C -0.120457 11 C -0.177827 12 C -0.177830 13 C -0.120445 14 C -0.260999 15 C -0.260955 16 H 0.132651 17 H 0.140173 18 H 0.140176 19 H 0.132649 20 H 0.148603 21 H 0.137519 22 H 0.148549 23 H 0.137502 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.173852 2 C 0.173820 5 O -0.403029 6 O -0.403040 7 C 0.459090 10 C 0.012193 11 C -0.037654 12 C -0.037654 13 C 0.012204 14 C 0.025105 15 C 0.025112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2352 Y= -0.0002 Z= 0.3971 Tot= 0.4615 N-N= 3.619560645240D+02 E-N=-6.478184221217D+02 KE=-3.714815680622D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181738 -1.009123 2 O -1.071291 -0.858296 3 O -1.071152 -1.114434 4 O -0.979030 -0.925898 5 O -0.952702 -0.998368 6 O -0.949698 -0.984837 7 O -0.886419 -0.795833 8 O -0.813238 -0.718432 9 O -0.797159 -0.824635 10 O -0.760625 -0.785356 11 O -0.659797 -0.595939 12 O -0.639916 -0.585844 13 O -0.630522 -0.636456 14 O -0.588094 -0.652161 15 O -0.582964 -0.460074 16 O -0.577017 -0.509596 17 O -0.566986 -0.600454 18 O -0.534158 -0.496651 19 O -0.511679 -0.531499 20 O -0.507380 -0.438735 21 O -0.495091 -0.324290 22 O -0.483289 -0.508417 23 O -0.470411 -0.380010 24 O -0.466761 -0.436623 25 O -0.451512 -0.428307 26 O -0.427186 -0.445236 27 O -0.416844 -0.443153 28 O -0.414497 -0.447767 29 O -0.322169 -0.378851 30 O -0.321983 -0.258803 31 V 0.021105 -0.299230 32 V 0.029891 -0.254077 33 V 0.049003 -0.179917 34 V 0.070732 -0.142474 35 V 0.079801 -0.258146 36 V 0.099501 -0.125542 37 V 0.148250 -0.216135 38 V 0.151926 -0.098843 39 V 0.154052 -0.223957 40 V 0.169018 -0.200749 41 V 0.171691 -0.217162 42 V 0.172979 -0.268196 43 V 0.180019 -0.241000 44 V 0.182754 -0.195090 45 V 0.200152 -0.274920 46 V 0.204554 -0.224152 47 V 0.206112 -0.251015 48 V 0.210504 -0.214849 49 V 0.216804 -0.251430 50 V 0.220889 -0.256770 51 V 0.222259 -0.250898 52 V 0.229721 -0.263724 53 V 0.232575 -0.243102 54 V 0.238053 -0.260318 55 V 0.240826 -0.189591 56 V 0.242242 -0.228752 Total kinetic energy from orbitals=-3.714815680622D+01 1|1| IMPERIAL COLLEGE-CHWS-275|SP|RPM6|ZDO|C9H12O2|AMS1015|09-Feb-2018 |0||# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint|| Title Card Required||0,1|C,0,-1.184592,0.672807,-1.151047|C,0,-1.18441 9,-0.671612,-1.151786|H,0,-0.670785,1.449939,-1.674304|H,0,-0.670418,- 1.448042,-1.675895|O,0,-2.082154,1.166083,-0.188062|O,0,-2.081837,-1.1 66169,-0.189313|C,0,-2.698227,-0.000459,0.431565|H,0,-3.768059,-0.0004 71,0.185102|H,0,-2.445592,-0.000997,1.499158|C,0,1.749006,1.42048,0.29 4923|C,0,2.387519,0.731429,-0.662689|C,0,2.388312,-0.730364,-0.663038| C,0,1.750156,-1.420569,0.293982|C,0,0.984242,-0.772087,1.407623|C,0,0. 984447,0.770632,1.408704|H,0,1.746723,2.509339,0.315498|H,0,2.934662,1 .223957,-1.463193|H,0,2.936326,-1.221915,-1.463548|H,0,1.749028,-2.509 44,0.314012|H,0,-0.067457,-1.135623,1.359378|H,0,1.387483,1.136667,2.3 75905|H,0,-0.06722,1.134465,1.362522|H,0,1.385718,-1.139554,2.374917|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0585313|RMSD=2.904e-009|Dipol e=-0.1037253,-0.0000522,0.149028|PG=C01 [X(C9H12O2)]||@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 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 Fri Feb 09 16:55:17 2018.