Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 236. 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 26-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\T S\Exo\SPE\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 1.74416 1.42053 0.34815 C 2.41557 0.73103 -0.58646 C 2.41573 -0.73077 -0.58654 C 1.7444 -1.42052 0.34794 C 0.9409 -0.7715 1.43456 C 0.9409 0.77122 1.43477 H 2.99089 -1.2227 -1.36763 H 2.99058 1.22317 -1.36753 H 1.74158 2.5094 0.36839 H 1.74204 -2.50939 0.36805 H -0.1086 -1.13515 1.35103 H 1.30945 -1.13835 2.41519 H -0.10862 1.13489 1.35158 H 1.30969 1.13781 2.41541 C -1.15285 0.67231 -1.18644 C -1.1528 -0.67212 -1.18656 C -2.71565 -0.0001 0.34814 H -0.62278 1.44915 -1.69371 H -0.62268 -1.44884 -1.69396 H -3.77726 -0.00011 0.06824 O -2.08027 1.1661 -0.25241 O -2.08019 -1.16614 -0.25261 H -2.49656 -0.00018 1.42315 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.744161 1.420534 0.348152 2 6 0 2.415574 0.731028 -0.586459 3 6 0 2.415726 -0.730768 -0.586544 4 6 0 1.744395 -1.420523 0.347942 5 6 0 0.940902 -0.771501 1.434564 6 6 0 0.940904 0.771218 1.434772 7 1 0 2.990888 -1.222701 -1.367629 8 1 0 2.990582 1.223171 -1.367525 9 1 0 1.741578 2.509397 0.368393 10 1 0 1.742035 -2.509389 0.368053 11 1 0 -0.108599 -1.135154 1.351027 12 1 0 1.309448 -1.138353 2.415190 13 1 0 -0.108615 1.134889 1.351581 14 1 0 1.309686 1.137809 2.415409 15 6 0 -1.152849 0.672305 -1.186443 16 6 0 -1.152802 -0.672115 -1.186563 17 6 0 -2.715652 -0.000096 0.348140 18 1 0 -0.622783 1.449153 -1.693706 19 1 0 -0.622681 -1.448835 -1.693964 20 1 0 -3.777258 -0.000111 0.068244 21 8 0 -2.080274 1.166103 -0.252406 22 8 0 -2.080188 -1.166144 -0.252608 23 1 0 -2.496558 -0.000182 1.423151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341533 0.000000 3 C 2.439827 1.461796 0.000000 4 C 2.841057 2.439827 1.341533 0.000000 5 C 2.574982 2.918353 2.502327 1.499192 0.000000 6 C 1.499192 2.502327 2.918352 2.574981 1.542719 7 H 3.388941 2.181346 1.087614 2.129803 3.501187 8 H 2.129804 1.087613 2.181346 3.388942 4.003949 9 H 1.089054 2.128053 3.444568 3.929974 3.541482 10 H 3.929974 3.444568 2.128053 1.089054 2.190779 11 H 3.312102 3.688894 3.207791 2.126312 1.113856 12 H 3.318060 3.705131 3.224963 2.131270 1.109970 13 H 2.126321 3.207902 3.689079 3.312260 2.177773 14 H 2.131256 3.224852 3.704946 3.317899 2.177963 15 C 3.362662 3.618988 3.881136 3.889510 3.652129 16 C 3.889335 3.881010 3.619096 3.362822 3.356156 17 C 4.680611 5.266640 5.266741 4.680773 3.891757 18 H 3.126088 3.312599 3.900051 4.243454 4.142763 19 H 4.243284 3.899918 3.312690 3.126217 3.562480 20 H 5.708121 6.270117 6.270220 5.708279 4.972213 21 O 3.879653 4.529187 4.891195 4.656087 3.965814 22 O 4.655906 4.891073 4.529272 3.879794 3.482711 23 H 4.599756 5.357447 5.357533 4.599905 3.522953 6 7 8 9 10 6 C 0.000000 7 H 4.003948 0.000000 8 H 3.501187 2.445872 0.000000 9 H 2.190778 4.301523 2.495556 0.000000 10 H 3.541480 2.495554 4.301524 5.018786 0.000000 11 H 2.177780 4.123782 4.749436 4.203746 2.505914 12 H 2.177959 4.140540 4.765705 4.205020 2.501528 13 H 1.113853 4.749658 4.123876 2.505822 4.203926 14 H 1.109972 4.765483 4.140445 2.501611 4.204836 15 C 3.356241 4.560091 4.183810 3.764323 4.573837 16 C 3.652152 4.184029 4.559878 4.573548 3.764636 17 C 3.891799 6.083028 6.082844 5.115160 5.115459 18 H 3.562596 4.505968 3.635089 3.311582 5.051066 19 H 4.142755 3.635315 4.505757 5.050806 3.311883 20 H 4.972263 7.025970 7.025775 6.070031 6.070334 21 O 3.482818 5.715487 5.192334 4.098339 5.338938 22 O 3.965806 5.192522 5.715293 5.338646 4.098648 23 H 3.522973 6.276549 6.276398 5.037092 5.037363 11 12 13 14 15 11 H 0.000000 12 H 1.772938 0.000000 13 H 2.270043 2.882672 0.000000 14 H 2.882846 2.276162 1.772940 0.000000 15 C 3.285745 4.723680 2.783159 4.387951 0.000000 16 C 2.782827 4.387787 3.285995 4.723756 1.344420 17 C 3.015106 4.665807 3.015249 4.666023 2.291162 18 H 4.026590 5.226063 3.104336 4.551505 1.068540 19 H 3.103973 4.551337 4.026815 5.226061 2.244525 20 H 4.048816 5.716496 4.048965 5.716734 2.985616 21 O 3.428452 4.890481 2.541887 4.313915 1.405837 22 O 2.541608 4.313647 3.428597 4.890579 2.260951 23 H 2.644941 4.094540 2.644954 4.094764 3.011274 16 17 18 19 20 16 C 0.000000 17 C 2.291162 0.000000 18 H 2.244525 3.263366 0.000000 19 H 1.068540 3.263367 2.897988 0.000000 20 H 2.985615 1.097884 3.893013 3.893011 0.000000 21 O 2.260951 1.457526 2.069237 3.322735 2.083897 22 O 1.405838 1.457526 3.322735 2.069239 2.083897 23 H 3.011276 1.097110 3.914895 3.914897 1.864394 21 22 23 21 O 0.000000 22 O 2.332247 0.000000 23 H 2.083508 2.083507 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 1.742485 1.420538 0.146980 2 6 0 2.313774 0.731042 -0.851987 3 6 0 2.313920 -0.730754 -0.852100 4 6 0 1.742702 -1.420519 0.146722 5 6 0 1.055739 -0.771508 1.310529 6 6 0 1.055759 0.771211 1.310749 7 1 0 2.805331 -1.222679 -1.688419 8 1 0 2.805032 1.223193 -1.688262 9 1 0 1.742004 2.509401 0.167389 10 1 0 1.742434 -2.509385 0.166960 11 1 0 0.003224 -1.135164 1.335836 12 1 0 1.523601 -1.138367 2.247840 13 1 0 0.003260 1.134879 1.336408 14 1 0 1.523855 1.137795 2.248053 15 6 0 -1.297534 0.672313 -1.080189 16 6 0 -1.297496 -0.672107 -1.080325 17 6 0 -2.693474 -0.000105 0.607598 18 1 0 -0.822698 1.449167 -1.639482 19 1 0 -0.822617 -1.448821 -1.639774 20 1 0 -3.778311 -0.000121 0.438849 21 8 0 -2.123525 1.166101 -0.055353 22 8 0 -2.123456 -1.166146 -0.055583 23 1 0 -2.364516 -0.000200 1.654230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8405945 0.7572786 0.7190581 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.292818516893 2.684428113829 0.277751439113 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 4.372400015944 1.381469267979 -1.610022144272 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 4.372675021174 -1.380924831843 -1.610235516469 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 3.293228813851 -2.684391539208 0.277264524385 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 1.995057644702 -1.457939531712 2.476540233144 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 1.995095782268 1.457376874882 2.476956065101 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 5.301306465827 -2.310527801807 -3.190648732620 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 5.300741740057 2.311500430707 -3.190353475236 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 3.291909807882 4.742080644014 0.316318800372 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 3.292722666290 -4.742050407168 0.315508349271 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 0.006091893885 -2.145148767197 2.524363270604 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 2.879188569909 -2.151202804861 4.247802915482 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 H13 Shell 13 S 6 bf 31 - 31 0.006160799761 2.144610803623 2.525444873791 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 H14 Shell 14 S 6 bf 32 - 32 2.879669487414 2.150120006931 4.248205369530 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 C15 Shell 15 SP 6 bf 33 - 36 -2.451983351268 1.270488056497 -2.041262235556 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 C16 Shell 16 SP 6 bf 37 - 40 -2.451913010759 -1.270097548803 -2.041518978010 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 C17 Shell 17 SP 6 bf 41 - 44 -5.089927508188 -0.000198950376 1.148193689962 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 H18 Shell 18 S 6 bf 45 - 45 -1.554674407848 2.738529096183 -3.098171574817 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 -1.554521359935 -2.737874555311 -3.098723879083 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 47 - 47 -7.139973821606 -0.000228907047 0.829305280638 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 O21 Shell 21 SP 6 bf 48 - 51 -4.012881125944 2.203610929763 -0.104601086462 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 O22 Shell 22 SP 6 bf 52 - 55 -4.012749502608 -2.203697170609 -0.105035745262 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 H23 Shell 23 S 6 bf 56 - 56 -4.468288360911 -0.000377278778 3.126040991471 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 361.7921251605 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) = -0.585496801359E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-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 -- -1.18178 -1.07134 -1.07107 -0.97908 -0.95267 Alpha occ. eigenvalues -- -0.94963 -0.88647 -0.81331 -0.79709 -0.76061 Alpha occ. eigenvalues -- -0.65984 -0.63993 -0.63049 -0.58808 -0.58302 Alpha occ. eigenvalues -- -0.57708 -0.56701 -0.53414 -0.51165 -0.50744 Alpha occ. eigenvalues -- -0.49514 -0.48329 -0.47042 -0.46681 -0.45153 Alpha occ. eigenvalues -- -0.42717 -0.41683 -0.41448 -0.32215 -0.32207 Alpha virt. eigenvalues -- 0.02110 0.02979 0.04893 0.07066 0.07981 Alpha virt. eigenvalues -- 0.09943 0.14826 0.15185 0.15405 0.16893 Alpha virt. eigenvalues -- 0.17170 0.17294 0.17998 0.18276 0.20014 Alpha virt. eigenvalues -- 0.20448 0.20603 0.21050 0.21680 0.22088 Alpha virt. eigenvalues -- 0.22225 0.22972 0.23258 0.23806 0.24083 Alpha virt. eigenvalues -- 0.24223 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18178 -1.07134 -1.07107 -0.97908 -0.95267 1 1 C 1S 0.01343 0.00675 0.36773 -0.01291 0.06415 2 1PX -0.00408 -0.00216 0.00236 -0.00337 0.11631 3 1PY -0.00450 0.00029 -0.11756 0.00431 -0.03046 4 1PZ 0.00191 0.00048 -0.00800 -0.00605 -0.20004 5 2 C 1S 0.00835 0.00219 0.35558 -0.00857 0.40535 6 1PX -0.00340 -0.00118 -0.06066 -0.00222 0.01030 7 1PY -0.00099 0.00217 -0.04488 0.00114 -0.07204 8 1PZ 0.00352 0.00095 0.10400 -0.00593 -0.01731 9 3 C 1S 0.00835 -0.00363 0.35556 -0.00858 0.40537 10 1PX -0.00340 0.00142 -0.06067 -0.00221 0.01028 11 1PY 0.00099 0.00199 0.04486 -0.00113 0.07203 12 1PZ 0.00352 -0.00137 0.10400 -0.00593 -0.01729 13 4 C 1S 0.01343 -0.00824 0.36770 -0.01292 0.06418 14 1PX -0.00408 0.00215 0.00234 -0.00337 0.11632 15 1PY 0.00450 -0.00019 0.11757 -0.00431 0.03051 16 1PZ 0.00191 -0.00045 -0.00798 -0.00605 -0.20003 17 5 C 1S 0.02421 -0.00804 0.36368 -0.02446 -0.39666 18 1PX -0.00621 0.00222 0.04163 -0.00421 0.03853 19 1PY 0.00330 0.00411 0.05164 -0.00407 -0.07257 20 1PZ -0.00375 0.00181 -0.07206 -0.00316 -0.06506 21 6 C 1S 0.02421 0.00656 0.36371 -0.02446 -0.39668 22 1PX -0.00621 -0.00238 0.04161 -0.00420 0.03852 23 1PY -0.00330 0.00432 -0.05160 0.00407 0.07258 24 1PZ -0.00375 -0.00152 -0.07208 -0.00316 -0.06503 25 7 H 1S 0.00203 -0.00136 0.10757 -0.00175 0.17953 26 8 H 1S 0.00203 0.00093 0.10758 -0.00174 0.17952 27 9 H 1S 0.00464 0.00351 0.11780 -0.00342 0.01211 28 10 H 1S 0.00464 -0.00398 0.11779 -0.00342 0.01213 29 11 H 1S 0.02263 -0.01054 0.13793 -0.00806 -0.18558 30 12 H 1S 0.00799 -0.00304 0.13817 -0.01242 -0.18732 31 13 H 1S 0.02262 0.00998 0.13797 -0.00806 -0.18559 32 14 H 1S 0.00799 0.00247 0.13819 -0.01242 -0.18732 33 15 C 1S 0.29910 0.15407 0.01100 0.46533 -0.00895 34 1PX -0.11359 -0.09083 0.01978 0.03775 -0.01112 35 1PY -0.07636 0.11709 -0.00225 -0.12858 0.00597 36 1PZ 0.14115 0.11274 -0.00501 -0.04652 -0.00082 37 16 C 1S 0.29910 -0.15412 0.01038 0.46533 -0.00895 38 1PX -0.11359 0.09074 0.02015 0.03774 -0.01113 39 1PY 0.07632 0.11711 0.00272 0.12859 -0.00597 40 1PZ 0.14117 -0.11269 -0.00547 -0.04649 -0.00082 41 17 C 1S 0.33041 0.00005 -0.02304 -0.42721 0.00296 42 1PX 0.12762 0.00000 -0.00175 0.01765 -0.00433 43 1PY 0.00002 0.24724 0.00050 0.00000 0.00000 44 1PZ -0.14975 0.00000 0.01335 -0.02677 -0.01506 45 18 H 1S 0.06380 0.06223 0.01301 0.18854 -0.00306 46 19 H 1S 0.06380 -0.06228 0.01275 0.18854 -0.00306 47 20 H 1S 0.10191 0.00002 -0.01006 -0.19304 0.00429 48 21 O 1S 0.47965 0.62810 -0.03302 -0.14059 0.02568 49 1PX 0.04119 0.03950 0.00893 0.17221 -0.01010 50 1PY -0.21730 -0.09051 0.01170 0.05822 -0.00298 51 1PZ -0.05406 -0.05196 0.00115 -0.20942 -0.00570 52 22 O 1S 0.47965 -0.62796 -0.03556 -0.14059 0.02568 53 1PX 0.04118 -0.03953 0.00877 0.17222 -0.01010 54 1PY 0.21731 -0.09047 -0.01207 -0.05817 0.00299 55 1PZ -0.05401 0.05194 0.00136 -0.20943 -0.00570 56 23 H 1S 0.10205 0.00000 -0.00078 -0.19751 -0.01229 6 7 8 9 10 O O O O O Eigenvalues -- -0.94963 -0.88647 -0.81331 -0.79709 -0.76061 1 1 C 1S 0.46966 -0.00908 -0.01862 0.02479 0.36063 2 1PX 0.01395 0.00008 -0.02040 0.15986 -0.00705 3 1PY -0.00188 0.00063 0.00196 -0.01556 0.14667 4 1PZ -0.02749 -0.00882 0.02035 -0.27690 0.01337 5 2 C 1S 0.26655 0.00599 -0.03304 0.28311 -0.21070 6 1PX -0.05485 -0.00099 -0.00133 0.00244 -0.11721 7 1PY 0.18184 -0.00275 -0.02118 0.17946 0.24168 8 1PZ 0.09485 -0.00585 -0.00504 -0.00430 0.20514 9 3 C 1S -0.26652 0.00599 0.03303 -0.28311 -0.21070 10 1PX 0.05482 -0.00099 0.00133 -0.00248 -0.11717 11 1PY 0.18187 0.00275 -0.02119 0.17946 -0.24173 12 1PZ -0.09482 -0.00585 0.00505 0.00432 0.20510 13 4 C 1S -0.46965 -0.00908 0.01864 -0.02479 0.36063 14 1PX -0.01394 0.00008 0.02040 -0.15989 -0.00702 15 1PY -0.00189 -0.00063 0.00196 -0.01563 -0.14668 16 1PZ 0.02748 -0.00882 -0.02034 0.27688 0.01335 17 5 C 1S -0.23117 -0.01865 -0.02202 0.35685 -0.14488 18 1PX -0.04256 -0.00805 0.00812 -0.01541 0.09679 19 1PY 0.13958 -0.00223 0.01184 -0.19643 -0.16507 20 1PZ 0.07285 -0.00187 -0.00216 0.02826 -0.16291 21 6 C 1S 0.23114 -0.01866 0.02202 -0.35684 -0.14488 22 1PX 0.04254 -0.00805 -0.00811 0.01540 0.09677 23 1PY 0.13961 0.00223 0.01184 -0.19643 0.16511 24 1PZ -0.07283 -0.00187 0.00217 -0.02832 -0.16288 25 7 H 1S -0.11429 0.00437 0.01821 -0.17632 -0.15812 26 8 H 1S 0.11430 0.00437 -0.01822 0.17632 -0.15812 27 9 H 1S 0.21527 -0.00386 -0.00617 -0.00262 0.25235 28 10 H 1S -0.21527 -0.00386 0.00618 0.00262 0.25235 29 11 H 1S -0.10484 0.00066 -0.01957 0.20125 -0.08944 30 12 H 1S -0.10529 -0.01069 -0.01111 0.20537 -0.09050 31 13 H 1S 0.10483 0.00066 0.01957 -0.20125 -0.08945 32 14 H 1S 0.10527 -0.01069 0.01112 -0.20537 -0.09049 33 15 C 1S 0.01002 0.21568 0.35512 0.03105 0.00143 34 1PX 0.00760 0.09868 0.00700 -0.00344 -0.00131 35 1PY 0.00789 -0.21914 0.26061 0.02268 0.00228 36 1PZ -0.00186 -0.12551 -0.00588 -0.00336 -0.00722 37 16 C 1S -0.01002 0.21568 -0.35512 -0.03106 0.00144 38 1PX -0.00760 0.09867 -0.00701 0.00344 -0.00131 39 1PY 0.00789 0.21917 0.26060 0.02267 -0.00229 40 1PZ 0.00186 -0.12546 0.00593 0.00337 -0.00722 41 17 C 1S 0.00001 0.47915 0.00000 0.00000 0.00973 42 1PX 0.00000 -0.08353 0.00001 0.00000 -0.01339 43 1PY -0.01071 -0.00001 -0.29932 -0.02500 0.00001 44 1PZ 0.00000 0.09809 -0.00003 0.00000 -0.01029 45 18 H 1S 0.01349 0.07719 0.26960 0.02420 0.00524 46 19 H 1S -0.01349 0.07719 -0.26960 -0.02420 0.00525 47 20 H 1S 0.00000 0.25002 0.00000 0.00000 0.01285 48 21 O 1S -0.01696 -0.36625 -0.13415 -0.00443 0.00192 49 1PX 0.00841 -0.09963 0.25633 0.01460 -0.01230 50 1PY 0.00382 -0.17185 0.06514 0.00423 -0.00203 51 1PZ -0.00326 0.11644 -0.31008 -0.03384 -0.00381 52 22 O 1S 0.01697 -0.36625 0.13415 0.00443 0.00192 53 1PX -0.00841 -0.09964 -0.25633 -0.01460 -0.01229 54 1PY 0.00382 0.17183 0.06507 0.00421 0.00203 55 1PZ 0.00326 0.11647 0.31010 0.03385 -0.00383 56 23 H 1S 0.00000 0.25178 0.00000 0.00000 -0.00743 11 12 13 14 15 O O O O O Eigenvalues -- -0.65984 -0.63993 -0.63049 -0.58808 -0.58302 1 1 C 1S 0.00594 0.01398 -0.02294 0.23798 -0.00101 2 1PX 0.01551 -0.01704 -0.02406 -0.03813 0.01703 3 1PY -0.02273 0.13748 -0.32156 0.20809 0.00902 4 1PZ 0.01280 -0.03374 -0.00234 0.07160 0.01564 5 2 C 1S -0.00048 0.01380 -0.03429 -0.23567 -0.00179 6 1PX 0.00293 0.04091 -0.16713 -0.09653 0.01524 7 1PY -0.01000 0.07915 -0.17563 -0.11092 0.00405 8 1PZ 0.02732 -0.10714 0.26244 0.16895 -0.00656 9 3 C 1S -0.00049 0.01383 -0.03427 0.23567 -0.00165 10 1PX 0.00292 0.04094 -0.16717 0.09650 0.01531 11 1PY 0.01000 -0.07914 0.17555 -0.11088 -0.00411 12 1PZ 0.02732 -0.10716 0.26245 -0.16901 -0.00667 13 4 C 1S 0.00595 0.01396 -0.02296 -0.23798 -0.00115 14 1PX 0.01549 -0.01700 -0.02411 0.03796 0.01705 15 1PY 0.02272 -0.13746 0.32157 0.20810 -0.00890 16 1PZ 0.01282 -0.03379 -0.00230 -0.07164 0.01561 17 5 C 1S 0.00600 -0.02212 -0.02239 0.19197 0.00567 18 1PX 0.03514 -0.12736 0.05428 -0.10285 0.06481 19 1PY 0.01262 -0.07285 0.13148 -0.06669 0.00050 20 1PZ -0.00114 0.02786 -0.20326 0.17354 0.04138 21 6 C 1S 0.00600 -0.02213 -0.02240 -0.19196 0.00555 22 1PX 0.03514 -0.12735 0.05430 0.10247 0.06488 23 1PY -0.01263 0.07284 -0.13143 -0.06665 -0.00056 24 1PZ -0.00114 0.02787 -0.20330 -0.17378 0.04127 25 7 H 1S -0.01604 0.09455 -0.24861 0.27134 0.00901 26 8 H 1S -0.01603 0.09452 -0.24863 -0.27133 0.00884 27 9 H 1S -0.01256 0.09520 -0.22095 0.26604 0.00602 28 10 H 1S -0.01255 0.09517 -0.22097 -0.26603 0.00586 29 11 H 1S -0.02788 0.10633 -0.06845 0.17281 -0.04350 30 12 H 1S 0.00883 -0.01319 -0.13993 0.17626 0.04558 31 13 H 1S -0.02788 0.10632 -0.06850 -0.17260 -0.04360 32 14 H 1S 0.00883 -0.01322 -0.13991 -0.17647 0.04548 33 15 C 1S -0.10246 -0.01327 0.00312 0.00038 0.02212 34 1PX -0.18014 0.13513 0.07689 -0.00471 0.19988 35 1PY -0.28383 -0.03119 -0.00382 0.00057 -0.21386 36 1PZ 0.19030 0.14287 0.03919 -0.00420 -0.26079 37 16 C 1S -0.10246 -0.01327 0.00312 -0.00041 0.02211 38 1PX -0.18016 0.13512 0.07689 0.00459 0.19986 39 1PY 0.28379 0.03117 0.00381 0.00046 0.21392 40 1PZ 0.19035 0.14288 0.03919 0.00433 -0.26074 41 17 C 1S -0.11671 -0.01877 -0.00105 0.00003 -0.14581 42 1PX 0.18227 0.43453 0.16914 -0.00012 0.22017 43 1PY 0.00003 -0.00002 -0.00001 -0.00110 0.00003 44 1PZ -0.28509 0.31609 0.14328 -0.00002 -0.23735 45 18 H 1S -0.29581 -0.02917 0.00706 0.00105 0.05599 46 19 H 1S -0.29581 -0.02918 0.00707 -0.00109 0.05598 47 20 H 1S -0.15518 -0.31811 -0.12369 0.00010 -0.20837 48 21 O 1S -0.18735 -0.01993 0.01357 0.00272 0.17362 49 1PX -0.00007 0.28132 0.10430 -0.01484 -0.27887 50 1PY -0.33582 -0.03897 0.00840 -0.00057 0.02770 51 1PZ -0.05029 0.23112 0.10834 -0.01348 0.34475 52 22 O 1S -0.18735 -0.01993 0.01357 -0.00282 0.17363 53 1PX -0.00009 0.28132 0.10429 0.01490 -0.27886 54 1PY 0.33583 0.03894 -0.00841 -0.00054 -0.02778 55 1PZ -0.05022 0.23113 0.10834 0.01325 0.34474 56 23 H 1S -0.20862 0.27321 0.11915 -0.00002 -0.19733 16 17 18 19 20 O O O O O Eigenvalues -- -0.57708 -0.56701 -0.53414 -0.51165 -0.50744 1 1 C 1S -0.00621 0.00063 0.02684 -0.07513 -0.00438 2 1PX -0.01314 0.17572 -0.20317 -0.00964 -0.00576 3 1PY 0.00349 -0.01184 0.03263 0.45989 -0.00303 4 1PZ -0.00819 0.09077 0.35645 0.03204 -0.00626 5 2 C 1S -0.00345 0.00071 0.00516 -0.02931 -0.00163 6 1PX -0.00637 0.10512 0.10475 0.16473 -0.01221 7 1PY -0.00179 -0.00606 -0.34865 0.02498 -0.00019 8 1PZ -0.00696 0.08506 -0.18144 -0.28002 -0.00440 9 3 C 1S 0.00345 0.00088 0.00516 0.02931 -0.00164 10 1PX 0.00637 0.10521 0.10467 -0.16476 -0.01218 11 1PY -0.00179 0.00598 0.34870 0.02491 0.00018 12 1PZ 0.00697 0.08489 -0.18139 0.28001 -0.00445 13 4 C 1S 0.00621 0.00045 0.02684 0.07513 -0.00439 14 1PX 0.01315 0.17571 -0.20322 0.00956 -0.00576 15 1PY 0.00350 0.01198 -0.03273 0.45990 0.00294 16 1PZ 0.00819 0.09078 0.35641 -0.03196 -0.00625 17 5 C 1S 0.00368 -0.00880 -0.00554 0.04248 0.00024 18 1PX 0.01240 0.43083 0.14640 0.08618 0.01618 19 1PY -0.00195 -0.00155 -0.28636 0.01232 0.00542 20 1PZ 0.00400 0.25770 -0.23445 -0.15954 0.01163 21 6 C 1S -0.00368 -0.00893 -0.00554 -0.04248 0.00025 22 1PX -0.01239 0.43094 0.14640 -0.08610 0.01620 23 1PY -0.00196 0.00142 0.28642 0.01228 -0.00543 24 1PZ -0.00399 0.25752 -0.23437 0.15959 0.01160 25 7 H 1S 0.00007 -0.01371 0.02854 -0.20446 -0.00200 26 8 H 1S -0.00007 -0.01395 0.02854 0.20446 -0.00204 27 9 H 1S 0.00043 -0.00661 0.04748 0.30446 -0.00350 28 10 H 1S -0.00043 -0.00679 0.04748 -0.30446 -0.00344 29 11 H 1S -0.00855 -0.27336 -0.03876 -0.04499 -0.01230 30 12 H 1S 0.00797 0.27416 -0.03369 -0.05466 0.01123 31 13 H 1S 0.00854 -0.27348 -0.03879 0.04496 -0.01231 32 14 H 1S -0.00797 0.27405 -0.03365 0.05469 0.01122 33 15 C 1S 0.19624 0.01782 0.00014 -0.00394 -0.03873 34 1PX 0.20517 -0.02410 0.00533 0.00272 0.06939 35 1PY 0.13680 0.02657 0.00476 -0.00092 0.43488 36 1PZ -0.25392 0.02403 0.00640 0.00161 -0.07000 37 16 C 1S -0.19624 0.01783 0.00014 0.00393 -0.03873 38 1PX -0.20518 -0.02410 0.00532 -0.00272 0.06941 39 1PY 0.13673 -0.02658 -0.00476 -0.00101 -0.43486 40 1PZ 0.25395 0.02402 0.00640 -0.00163 -0.07009 41 17 C 1S 0.00000 0.03481 0.00484 0.00001 0.07684 42 1PX -0.00001 0.07711 0.00550 0.00003 0.25776 43 1PY 0.37482 -0.00002 0.00000 -0.00566 0.00004 44 1PZ 0.00004 0.16739 0.00621 -0.00002 -0.30334 45 18 H 1S 0.33251 0.00173 0.00160 -0.00061 0.26611 46 19 H 1S -0.33251 0.00174 0.00160 0.00066 0.26610 47 20 H 1S 0.00000 -0.05333 -0.00212 -0.00002 -0.12137 48 21 O 1S -0.08613 -0.01052 -0.00202 0.00312 -0.13874 49 1PX -0.23451 0.09639 0.00946 0.01043 0.00993 50 1PY -0.12815 0.01236 -0.00349 0.01048 -0.33299 51 1PZ 0.27538 -0.00448 0.00361 0.00934 -0.00915 52 22 O 1S 0.08613 -0.01052 -0.00202 -0.00314 -0.13875 53 1PX 0.23453 0.09638 0.00946 -0.01042 0.00990 54 1PY -0.12808 -0.01235 0.00348 0.01055 0.33300 55 1PZ -0.27542 -0.00449 0.00361 -0.00934 -0.00909 56 23 H 1S 0.00000 0.13727 0.00428 -0.00001 -0.12652 21 22 23 24 25 O O O O O Eigenvalues -- -0.49514 -0.48329 -0.47042 -0.46681 -0.45153 1 1 C 1S 0.00005 0.01880 -0.00173 -0.00348 -0.00165 2 1PX -0.00782 -0.04835 0.11113 0.00362 -0.19654 3 1PY -0.00706 -0.04543 -0.00746 -0.00789 -0.00047 4 1PZ -0.00691 0.09836 0.08662 0.00352 -0.06899 5 2 C 1S -0.00064 -0.06573 0.00541 -0.00560 0.00516 6 1PX -0.00816 0.12631 0.06518 0.00387 -0.06563 7 1PY -0.00097 0.26798 0.00131 0.02495 0.00049 8 1PZ 0.00295 -0.19960 0.01571 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0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851394 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862476 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.017759 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.017765 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.801855 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808439 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.808438 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867999 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.403016 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.403018 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870987 Mulliken charges: 1 1 C -0.120609 2 C -0.177704 3 C -0.177704 4 C -0.120608 5 C -0.261023 6 C -0.261016 7 H 0.140193 8 H 0.140192 9 H 0.132643 10 H 0.132643 11 H 0.148615 12 H 0.137522 13 H 0.148606 14 H 0.137524 15 C -0.017759 16 C -0.017765 17 C 0.198145 18 H 0.191561 19 H 0.191562 20 H 0.132001 21 O -0.403016 22 O -0.403018 23 H 0.129013 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012034 2 C -0.037512 3 C -0.037511 4 C 0.012035 5 C 0.025114 6 C 0.025115 15 C 0.173802 16 C 0.173797 17 C 0.459160 21 O -0.403016 22 O -0.403018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2389 Y= 0.0000 Z= 0.3944 Tot= 0.4611 N-N= 3.617921251605D+02 E-N=-6.474937716385D+02 KE=-3.714435027028D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181776 -1.009031 2 O -1.071337 -0.858113 3 O -1.071072 -1.114430 4 O -0.979083 -0.925785 5 O -0.952666 -0.998331 6 O -0.949625 -0.984727 7 O -0.886467 -0.795765 8 O -0.813305 -0.718469 9 O -0.797094 -0.824465 10 O -0.760609 -0.785302 11 O -0.659840 -0.595850 12 O -0.639931 -0.585689 13 O -0.630488 -0.636399 14 O -0.588080 -0.652115 15 O -0.583022 -0.459980 16 O -0.577078 -0.509533 17 O -0.567007 -0.600569 18 O -0.534138 -0.496598 19 O -0.511653 -0.531425 20 O -0.507445 -0.438670 21 O -0.495142 -0.324222 22 O -0.483286 -0.508379 23 O -0.470424 -0.379378 24 O -0.466808 -0.436559 25 O -0.451529 -0.428865 26 O -0.427173 -0.445191 27 O -0.416830 -0.443101 28 O -0.414485 -0.447724 29 O -0.322152 -0.378861 30 O -0.322070 -0.258648 31 V 0.021097 -0.299166 32 V 0.029795 -0.254019 33 V 0.048931 -0.179883 34 V 0.070658 -0.142423 35 V 0.079806 -0.258069 36 V 0.099431 -0.125483 37 V 0.148262 -0.216099 38 V 0.151850 -0.098822 39 V 0.154054 -0.223921 40 V 0.168933 -0.200644 41 V 0.171699 -0.217113 42 V 0.172942 -0.268147 43 V 0.179978 -0.240946 44 V 0.182761 -0.195044 45 V 0.200142 -0.274945 46 V 0.204475 -0.224117 47 V 0.206033 -0.250972 48 V 0.210502 -0.214720 49 V 0.216800 -0.251471 50 V 0.220881 -0.256721 51 V 0.222255 -0.250879 52 V 0.229718 -0.263678 53 V 0.232577 -0.243074 54 V 0.238055 -0.260307 55 V 0.240828 -0.189520 56 V 0.242233 -0.228723 Total kinetic energy from orbitals=-3.714435027028D+01 1|1| IMPERIAL COLLEGE-CHWS-273|SP|RPM6|ZDO|C9H12O2|HZ4315|26-Mar-2018| 0||# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||T itle Card Required||0,1|C,0,1.744161,1.420534,0.348152|C,0,2.415574,0. 731028,-0.586459|C,0,2.415726,-0.730768,-0.586544|C,0,1.744395,-1.4205 23,0.347942|C,0,0.940902,-0.771501,1.434564|C,0,0.940904,0.771218,1.43 4772|H,0,2.990888,-1.222701,-1.367629|H,0,2.990582,1.223171,-1.367525| H,0,1.741578,2.509397,0.368393|H,0,1.742035,-2.509389,0.368053|H,0,-0. 108599,-1.135154,1.351027|H,0,1.309448,-1.138353,2.41519|H,0,-0.108615 ,1.134889,1.351581|H,0,1.309686,1.137809,2.415409|C,0,-1.152849,0.6723 05,-1.186443|C,0,-1.152802,-0.672115,-1.186563|C,0,-2.715652,-0.000096 ,0.34814|H,0,-0.622783,1.449153,-1.693706|H,0,-0.622681,-1.448835,-1.6 93964|H,0,-3.777258,-0.000111,0.068244|O,0,-2.080274,1.166103,-0.25240 6|O,0,-2.080188,-1.166144,-0.252608|H,0,-2.496558,-0.000182,1.423151|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0585497|RMSD=9.775e-009|Dipol e=-0.1095131,-0.0000151,0.1446319|PG=C01 [X(C9H12O2)]||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 26 16:10:18 2018.