Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7860. 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 10-Mar-2018 ****************************************** %chk=H:\year3 lab\computational lab\exercise 2\exo\Singlepoint_pm6.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 -2.41608 -0.73054 -0.58614 C -1.74468 -1.42055 0.34799 C -1.74399 1.42051 0.34865 C -2.41563 0.73126 -0.58587 H -2.99151 -1.22226 -1.36707 H -2.99058 1.22362 -1.36675 C 1.15284 -0.67187 -1.18697 H 0.62269 -1.44846 -1.69452 C 1.15297 0.67255 -1.18657 H 0.62296 1.44953 -1.69366 H -1.74114 2.50937 0.369 H -1.7425 -2.50942 0.36793 C -0.94088 0.77089 1.43509 H 0.10857 1.13463 1.35218 H -1.30979 1.13718 2.41573 C -0.94083 -0.77183 1.43442 H 0.10858 -1.13546 1.35039 H -1.30895 -1.13897 2.41503 O 2.08018 -1.16615 -0.25316 O 2.08041 1.1661 -0.25249 C 2.71573 -0.00026 0.34777 H 3.77729 -0.00029 0.06782 H 2.49671 -0.00055 1.42277 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.416084 -0.730539 -0.586137 2 6 0 -1.744677 -1.420547 0.347994 3 6 0 -1.743990 1.420505 0.348651 4 6 0 -2.415628 0.731257 -0.585873 5 1 0 -2.991514 -1.222259 -1.367068 6 1 0 -2.990580 1.223618 -1.366752 7 6 0 1.152838 -0.671872 -1.186972 8 1 0 0.622689 -1.448455 -1.694523 9 6 0 1.152966 0.672550 -1.186572 10 1 0 0.622962 1.449532 -1.693663 11 1 0 -1.741143 2.509366 0.368995 12 1 0 -1.742498 -2.509416 0.367932 13 6 0 -0.940876 0.770891 1.435089 14 1 0 0.108573 1.134629 1.352176 15 1 0 -1.309788 1.137177 2.415725 16 6 0 -0.940829 -0.771828 1.434421 17 1 0 0.108581 -1.135455 1.350392 18 1 0 -1.308950 -1.138969 2.415029 19 8 0 2.080178 -1.166149 -0.253160 20 8 0 2.080410 1.166099 -0.252485 21 6 0 2.715732 -0.000261 0.347770 22 1 0 3.777291 -0.000285 0.067815 23 1 0 2.496711 -0.000551 1.422766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341454 0.000000 3 C 2.439781 2.841052 0.000000 4 C 1.461796 2.439783 1.341453 0.000000 5 H 1.087548 2.129638 3.388836 2.181315 0.000000 6 H 2.181315 3.388840 2.129638 1.087548 2.445877 7 C 3.619620 3.363366 3.889446 3.881242 4.184616 8 H 3.313316 3.126832 4.243426 3.900208 3.636049 9 C 3.881662 3.890023 3.362841 3.619275 4.560657 10 H 3.900657 4.243988 3.126396 3.313027 4.506614 11 H 3.444533 3.929971 1.089055 2.127998 4.301438 12 H 2.127997 1.089054 3.929969 3.444533 2.495404 13 C 2.918199 2.574931 1.499112 2.502149 4.003729 14 H 3.689147 3.312377 2.126212 3.207855 4.749710 15 H 3.704515 3.317618 2.131103 3.224476 4.764941 16 C 2.502146 1.499110 2.574935 2.918199 3.500934 17 H 3.207497 2.126181 3.311863 3.688545 4.123435 18 H 3.224835 2.131145 3.318145 3.705117 4.140316 19 O 4.529570 3.880157 4.655880 4.891127 5.192880 20 O 4.891525 4.656458 3.879706 4.529304 5.715852 21 C 5.266975 4.681075 4.680566 5.266656 6.083305 22 H 6.270472 5.708570 5.708069 6.270144 7.026296 23 H 5.357623 4.600097 4.599638 5.357355 6.276652 6 7 8 9 10 6 H 0.000000 7 C 4.559947 0.000000 8 H 4.505898 1.068526 0.000000 9 C 4.183911 1.344422 2.244520 0.000000 10 H 3.635326 2.244518 2.897987 1.068525 0.000000 11 H 2.495407 4.573449 5.050758 3.764246 3.311616 12 H 4.301439 3.765271 3.312623 4.574396 5.051618 13 C 3.500937 3.652452 4.143031 3.356628 3.563037 14 H 4.123741 3.286519 4.027284 2.783795 3.104979 15 H 4.140008 4.724046 5.226289 4.388346 4.551940 16 C 4.003730 3.356357 3.562682 3.652370 4.143041 17 H 4.748989 2.782732 3.103834 3.285698 4.026539 18 H 4.765665 4.387823 4.551420 4.723787 5.226277 19 O 5.715213 1.405800 2.069178 2.260928 3.322697 20 O 5.192286 2.260928 3.322697 1.405796 2.069174 21 C 6.082718 2.291098 3.263289 2.291095 3.263286 22 H 7.025667 2.985511 3.892884 2.985511 3.892887 23 H 6.276174 3.011212 3.914828 3.011206 3.914819 11 12 13 14 15 11 H 0.000000 12 H 5.018782 0.000000 13 C 2.190726 3.541445 0.000000 14 H 2.505593 4.204077 1.113788 0.000000 15 H 2.501614 4.204561 1.109914 1.772820 0.000000 16 C 3.541450 2.190727 1.542719 2.177748 2.177932 17 H 4.203491 2.505891 2.177771 2.270085 2.882978 18 H 4.205163 2.501339 2.177918 2.882408 2.276146 19 O 5.338444 4.099143 3.965990 3.428981 4.890821 20 O 4.098155 5.339378 3.483140 2.542453 4.314351 21 C 5.114921 5.115866 3.892007 3.015640 4.666371 22 H 6.069775 6.070740 4.972449 4.049334 5.717069 23 H 5.036817 5.037655 3.523106 2.645150 4.095098 16 17 18 19 20 16 C 0.000000 17 H 1.113798 0.000000 18 H 1.109909 1.772811 0.000000 19 O 3.482801 2.541558 4.313486 0.000000 20 O 3.965993 3.428480 4.890473 2.332248 0.000000 21 C 3.891859 3.015154 4.665649 1.457512 1.457510 22 H 4.972278 4.048833 5.716280 2.083856 2.083854 23 H 3.523022 2.645073 4.094342 2.083470 2.083469 21 22 23 21 C 0.000000 22 H 1.097854 0.000000 23 H 1.097081 1.864344 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 -2.314170 -0.730447 -0.852200 2 6 0 -1.743051 -1.420496 0.146377 3 6 0 -1.742357 1.420556 0.147173 4 6 0 -2.313703 0.731349 -0.851853 5 1 0 -2.805713 -1.222132 -1.688497 6 1 0 -2.804748 1.223745 -1.688024 7 6 0 1.297769 -0.671874 -1.080492 8 1 0 0.822966 -1.448430 -1.640198 9 6 0 1.297892 0.672548 -1.080047 10 1 0 0.823230 1.449557 -1.639241 11 1 0 -1.741600 2.509417 0.167730 12 1 0 -1.742977 -2.509365 0.166405 13 6 0 -1.055998 0.770894 1.310869 14 1 0 -0.003593 1.134602 1.337009 15 1 0 -1.524397 1.137169 2.248075 16 6 0 -1.055925 -0.771825 1.310171 17 1 0 -0.003464 -1.135482 1.335177 18 1 0 -1.523554 -1.138977 2.247411 19 8 0 2.123485 -1.166200 -0.055744 20 8 0 2.123711 1.166048 -0.054989 21 6 0 2.693475 -0.000345 0.607758 22 1 0 3.778304 -0.000395 0.439157 23 1 0 2.364388 -0.000652 1.654318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8406450 0.7572105 0.7189890 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.373146870568 -1.380343859919 -1.610424008080 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 -3.293889296073 -2.684347954040 0.276611894072 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.292577195248 2.684462184324 0.278117487235 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 -4.372264585411 1.382050203001 -1.609768464134 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -5.302028375425 -2.309494021970 -3.190796447289 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -5.300206102879 2.312543592648 -3.189902457864 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 2.452427948940 -1.269658157042 -2.041833911277 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 1.555181119832 -2.737135530454 -3.099525434540 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 2.452660968282 1.270931203935 -2.040992518685 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 28 - 28 1.555678369418 2.739266180319 -3.097716511666 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 -3.291147089589 4.742110246094 0.316964679458 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 -3.293749802943 -4.742013125312 0.314460821621 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 -1.995547268870 1.456777706042 2.477184073933 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -0.006790046468 2.144086349082 2.526580360369 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 -2.880692104027 2.148937564470 4.248245441412 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -1.995409375019 -1.458538676322 2.475863657132 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -0.006545446786 -2.145750631511 2.523119792550 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -2.879100529891 -2.152355029465 4.246991873879 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 4.012804996252 -2.203798901219 -0.105340313399 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 4.013231628682 2.203511047792 -0.103914284987 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 5.089929187918 -0.000651679437 1.148495316324 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 7.139960728597 -0.000745951300 0.829885861469 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 4.468045196992 -0.001232638450 3.126207648571 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 361.7901078549 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) = -0.585501031766E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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 -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 Alpha occ. eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 Alpha occ. eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 Alpha occ. eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50744 Alpha occ. eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 Alpha occ. eigenvalues -- -0.42718 -0.41683 -0.41450 -0.32217 -0.32207 Alpha virt. eigenvalues -- 0.02111 0.02979 0.04893 0.07066 0.07981 Alpha virt. eigenvalues -- 0.09943 0.14826 0.15185 0.15406 0.16893 Alpha virt. eigenvalues -- 0.17170 0.17295 0.17998 0.18276 0.20015 Alpha virt. eigenvalues -- 0.20448 0.20604 0.21052 0.21681 0.22090 Alpha virt. eigenvalues -- 0.22226 0.22973 0.23258 0.23807 0.24084 Alpha virt. eigenvalues -- 0.24225 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 1 1 C 1S 0.00835 -0.00564 0.35553 -0.00855 0.40536 2 1PX 0.00340 -0.00177 0.06068 0.00221 -0.01027 3 1PY 0.00099 0.00174 0.04483 -0.00112 0.07202 4 1PZ 0.00352 -0.00196 0.10400 -0.00593 -0.01729 5 2 C 1S 0.01342 -0.01032 0.36765 -0.01290 0.06418 6 1PX 0.00408 -0.00214 -0.00233 0.00336 -0.11633 7 1PY 0.00449 -0.00086 0.11758 -0.00430 0.03057 8 1PZ 0.00191 -0.00041 -0.00796 -0.00605 -0.20003 9 3 C 1S 0.01342 0.00466 0.36777 -0.01287 0.06416 10 1PX 0.00408 0.00217 -0.00237 0.00337 -0.11631 11 1PY -0.00450 0.00095 -0.11757 0.00430 -0.03040 12 1PZ 0.00191 0.00052 -0.00801 -0.00605 -0.20007 13 4 C 1S 0.00835 0.00017 0.35558 -0.00853 0.40535 14 1PX 0.00340 0.00083 0.06066 0.00222 -0.01031 15 1PY -0.00099 0.00243 -0.04488 0.00114 -0.07201 16 1PZ 0.00352 0.00036 0.10400 -0.00592 -0.01732 17 5 H 1S 0.00203 -0.00197 0.10756 -0.00174 0.17954 18 6 H 1S 0.00203 0.00032 0.10758 -0.00173 0.17954 19 7 C 1S 0.29910 -0.15419 0.00947 0.46531 -0.00896 20 1PX 0.11358 -0.09061 -0.02064 -0.03772 0.01113 21 1PY 0.07628 0.11713 0.00338 0.12858 -0.00597 22 1PZ 0.14121 -0.11266 -0.00611 -0.04646 -0.00081 23 8 H 1S 0.06380 -0.06235 0.01238 0.18853 -0.00307 24 9 C 1S 0.29910 0.15402 0.01184 0.46532 -0.00895 25 1PX 0.11357 0.09094 -0.01924 -0.03775 0.01112 26 1PY -0.07639 0.11708 -0.00157 -0.12854 0.00597 27 1PZ 0.14116 0.11281 -0.00437 -0.04655 -0.00081 28 10 H 1S 0.06380 0.06216 0.01334 0.18854 -0.00306 29 11 H 1S 0.00464 0.00283 0.11782 -0.00341 0.01212 30 12 H 1S 0.00463 -0.00465 0.11775 -0.00342 0.01212 31 13 C 1S 0.02420 0.00449 0.36374 -0.02443 -0.39666 32 1PX 0.00621 0.00262 -0.04159 0.00420 -0.03852 33 1PY -0.00330 0.00462 -0.05154 0.00407 0.07258 34 1PZ -0.00375 -0.00111 -0.07212 -0.00316 -0.06502 35 14 H 1S 0.02260 0.00918 0.13803 -0.00806 -0.18561 36 15 H 1S 0.00798 0.00169 0.13821 -0.01241 -0.18732 37 16 C 1S 0.02421 -0.01011 0.36362 -0.02443 -0.39665 38 1PX 0.00621 -0.00198 -0.04165 0.00420 -0.03853 39 1PY 0.00329 0.00382 0.05167 -0.00406 -0.07253 40 1PZ -0.00375 0.00222 -0.07204 -0.00316 -0.06509 41 17 H 1S 0.02262 -0.01133 0.13788 -0.00805 -0.18558 42 18 H 1S 0.00799 -0.00382 0.13815 -0.01241 -0.18734 43 19 O 1S 0.47964 -0.62774 -0.03911 -0.14056 0.02569 44 1PX -0.04116 0.03957 -0.00854 -0.17220 0.01011 45 1PY 0.21733 -0.09042 -0.01258 -0.05812 0.00299 46 1PZ -0.05398 0.05193 0.00166 -0.20948 -0.00569 47 20 O 1S 0.47965 0.62826 -0.02942 -0.14056 0.02565 48 1PX -0.04120 -0.03945 -0.00914 -0.17219 0.01009 49 1PY -0.21729 -0.09056 0.01118 0.05829 -0.00298 50 1PZ -0.05412 -0.05201 0.00087 -0.20945 -0.00570 51 21 C 1S 0.33042 0.00017 -0.02301 -0.42724 0.00297 52 1PX -0.12759 0.00001 0.00175 -0.01766 0.00434 53 1PY 0.00006 0.24723 0.00190 0.00001 0.00000 54 1PZ -0.14977 -0.00002 0.01334 -0.02679 -0.01505 55 22 H 1S 0.10192 0.00008 -0.01005 -0.19306 0.00429 56 23 H 1S 0.10205 0.00000 -0.00077 -0.19753 -0.01229 6 7 8 9 10 O O O O O Eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 1 1 C 1S 0.26654 0.00600 -0.03303 -0.28311 -0.21070 2 1PX 0.05480 0.00098 0.00133 0.00253 0.11713 3 1PY -0.18190 0.00275 0.02121 0.17945 -0.24181 4 1PZ 0.09478 -0.00585 -0.00504 0.00435 0.20505 5 2 C 1S 0.46964 -0.00906 -0.01863 -0.02480 0.36061 6 1PX -0.01393 -0.00008 0.02041 0.15992 0.00700 7 1PY 0.00192 -0.00062 -0.00197 -0.01571 -0.14669 8 1PZ -0.02748 -0.00881 0.02037 0.27687 0.01332 9 3 C 1S -0.46964 -0.00908 0.01859 0.02480 0.36062 10 1PX 0.01396 -0.00008 -0.02041 -0.15982 0.00708 11 1PY 0.00189 0.00063 -0.00196 -0.01548 0.14668 12 1PZ 0.02748 -0.00882 -0.02038 -0.27693 0.01340 13 4 C 1S -0.26655 0.00600 0.03307 0.28310 -0.21070 14 1PX -0.05488 0.00098 -0.00133 -0.00239 0.11725 15 1PY -0.18182 -0.00275 0.02118 0.17946 0.24163 16 1PZ -0.09489 -0.00585 0.00503 -0.00428 0.20518 17 5 H 1S 0.11430 0.00437 -0.01822 -0.17633 -0.15811 18 6 H 1S -0.11431 0.00437 0.01824 0.17633 -0.15811 19 7 C 1S 0.01001 0.21572 0.35511 -0.03111 0.00145 20 1PX -0.00759 -0.09863 -0.00703 -0.00345 0.00132 21 1PY -0.00787 0.21923 -0.26059 0.02269 -0.00229 22 1PZ -0.00186 -0.12544 -0.00599 0.00338 -0.00722 23 8 H 1S 0.01347 0.07720 0.26959 -0.02422 0.00525 24 9 C 1S -0.01000 0.21571 -0.35511 0.03108 0.00142 25 1PX 0.00760 -0.09867 0.00698 0.00343 0.00131 26 1PY -0.00788 -0.21913 -0.26060 0.02272 0.00227 27 1PZ 0.00186 -0.12558 0.00583 -0.00335 -0.00722 28 10 H 1S -0.01347 0.07720 -0.26959 0.02423 0.00523 29 11 H 1S -0.21525 -0.00386 0.00614 -0.00261 0.25234 30 12 H 1S 0.21525 -0.00386 -0.00618 0.00261 0.25234 31 13 C 1S -0.23116 -0.01865 -0.02207 -0.35683 -0.14488 32 1PX 0.04252 0.00805 -0.00810 -0.01538 -0.09673 33 1PY -0.13964 0.00222 -0.01187 -0.19641 0.16517 34 1PZ 0.07280 -0.00187 -0.00217 -0.02839 -0.16286 35 14 H 1S -0.10484 0.00066 -0.01958 -0.20125 -0.08945 36 15 H 1S -0.10528 -0.01069 -0.01115 -0.20536 -0.09049 37 16 C 1S 0.23118 -0.01863 0.02206 0.35683 -0.14488 38 1PX -0.04258 0.00805 0.00812 0.01542 -0.09681 39 1PY -0.13957 -0.00223 -0.01186 -0.19643 -0.16503 40 1PZ -0.07288 -0.00188 0.00216 0.02820 -0.16296 41 17 H 1S 0.10484 0.00067 0.01960 0.20125 -0.08943 42 18 H 1S 0.10530 -0.01068 0.01114 0.20537 -0.09051 43 19 O 1S -0.01696 -0.36627 -0.13416 0.00446 0.00192 44 1PX -0.00841 0.09962 -0.25629 0.01462 0.01228 45 1PY -0.00382 0.17179 -0.06499 0.00421 0.00203 46 1PZ -0.00326 0.11650 -0.31016 0.03389 -0.00384 47 20 O 1S 0.01695 -0.36626 0.13417 -0.00445 0.00192 48 1PX 0.00839 0.09959 0.25627 -0.01464 0.01230 49 1PY -0.00382 -0.17189 -0.06523 0.00425 -0.00203 50 1PZ 0.00325 0.11639 0.31011 -0.03386 -0.00380 51 21 C 1S -0.00002 0.47910 0.00000 0.00000 0.00973 52 1PX 0.00000 0.08352 0.00003 -0.00001 0.01338 53 1PY 0.01070 -0.00004 0.29933 -0.02504 0.00002 54 1PZ 0.00000 0.09809 0.00010 0.00000 -0.01028 55 22 H 1S -0.00001 0.25001 0.00000 0.00000 0.01285 56 23 H 1S -0.00001 0.25176 0.00000 0.00001 -0.00743 11 12 13 14 15 O O O O O Eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 1 1 C 1S -0.00051 -0.01388 -0.03425 0.23565 -0.00148 2 1PX -0.00290 0.04105 0.16718 -0.09648 -0.01540 3 1PY 0.01001 0.07921 0.17544 -0.11082 -0.00418 4 1PZ 0.02732 0.10731 0.26240 -0.16910 -0.00677 5 2 C 1S 0.00595 -0.01394 -0.02297 -0.23799 -0.00131 6 1PX -0.01547 -0.01694 0.02417 -0.03779 -0.01711 7 1PY 0.02271 0.13758 0.32150 0.20810 -0.00875 8 1PZ 0.01282 0.03384 -0.00225 -0.07167 0.01558 9 3 C 1S 0.00593 -0.01403 -0.02291 0.23799 -0.00085 10 1PX -0.01551 -0.01707 0.02401 0.03833 -0.01703 11 1PY -0.02274 -0.13766 -0.32147 0.20807 0.00916 12 1PZ 0.01278 0.03369 -0.00236 0.07155 0.01569 13 4 C 1S -0.00047 -0.01378 -0.03431 -0.23564 -0.00195 14 1PX -0.00292 0.04096 0.16706 0.09659 -0.01519 15 1PY -0.01000 -0.07924 -0.17570 -0.11095 0.00397 16 1PZ 0.02731 0.10724 0.26237 0.16889 -0.00642 17 5 H 1S -0.01605 -0.09470 -0.24854 0.27136 0.00920 18 6 H 1S -0.01603 -0.09461 -0.24860 -0.27132 0.00865 19 7 C 1S -0.10247 0.01326 0.00313 -0.00045 0.02211 20 1PX 0.18012 0.13514 -0.07698 -0.00444 -0.19977 21 1PY 0.28374 -0.03116 0.00381 0.00034 0.21400 22 1PZ 0.19045 -0.14282 0.03923 0.00448 -0.26072 23 8 H 1S -0.29580 0.02917 0.00708 -0.00114 0.05596 24 9 C 1S -0.10247 0.01326 0.00312 0.00035 0.02215 25 1PX 0.18007 0.13515 -0.07696 0.00485 -0.19985 26 1PY -0.28390 0.03122 -0.00382 0.00069 -0.21377 27 1PZ 0.19026 -0.14280 0.03925 -0.00405 -0.26091 28 10 H 1S -0.29581 0.02916 0.00706 0.00100 0.05602 29 11 H 1S -0.01258 -0.09533 -0.22087 0.26604 0.00619 30 12 H 1S -0.01254 -0.09524 -0.22093 -0.26602 0.00567 31 13 C 1S 0.00600 0.02212 -0.02242 -0.19194 0.00541 32 1PX -0.03512 -0.12734 -0.05429 -0.10203 -0.06500 33 1PY -0.01263 -0.07289 -0.13134 -0.06658 -0.00062 34 1PZ -0.00116 -0.02801 -0.20333 -0.17409 0.04116 35 14 H 1S -0.02786 -0.10632 -0.06855 -0.17237 -0.04374 36 15 H 1S 0.00883 0.01316 -0.13988 -0.17671 0.04538 37 16 C 1S 0.00599 0.02208 -0.02239 0.19196 0.00580 38 1PX -0.03513 -0.12737 -0.05423 0.10328 -0.06480 39 1PY 0.01263 0.07291 0.13151 -0.06673 0.00044 40 1PZ -0.00115 -0.02797 -0.20322 0.17330 0.04153 41 17 H 1S -0.02788 -0.10637 -0.06838 0.17306 -0.04342 42 18 H 1S 0.00881 0.01308 -0.13995 0.17604 0.04573 43 19 O 1S -0.18734 0.01992 0.01357 -0.00293 0.17366 44 1PX 0.00012 0.28131 -0.10445 -0.01497 0.27878 45 1PY 0.33584 -0.03889 -0.00842 -0.00051 -0.02792 46 1PZ -0.05011 -0.23107 0.10845 0.01297 0.34475 47 20 O 1S -0.18735 0.01991 0.01357 0.00260 0.17364 48 1PX 0.00005 0.28129 -0.10446 0.01477 0.27885 49 1PY -0.33580 0.03899 0.00837 -0.00061 0.02762 50 1PZ -0.05033 -0.23104 0.10843 -0.01374 0.34480 51 21 C 1S -0.11673 0.01877 -0.00105 0.00010 -0.14580 52 1PX -0.18227 0.43449 -0.16936 0.00040 -0.22010 53 1PY 0.00011 0.00006 -0.00004 -0.00109 0.00013 54 1PZ -0.28511 -0.31597 0.14343 -0.00006 -0.23736 55 22 H 1S -0.15521 0.31806 -0.12383 0.00034 -0.20834 56 23 H 1S -0.20862 -0.27315 0.11930 -0.00005 -0.19732 16 17 18 19 20 O O O O O Eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50744 1 1 C 1S 0.00344 -0.00107 0.00518 0.02932 -0.00164 2 1PX -0.00635 0.10535 -0.10460 0.16479 0.01213 3 1PY -0.00179 -0.00587 0.34877 0.02482 0.00017 4 1PZ 0.00698 -0.08470 -0.18131 0.27998 -0.00452 5 2 C 1S 0.00620 -0.00025 0.02683 0.07510 -0.00440 6 1PX -0.01314 0.17573 0.20325 -0.00949 0.00576 7 1PY 0.00351 -0.01212 -0.03284 0.45993 0.00284 8 1PZ 0.00818 -0.09079 0.35636 -0.03185 -0.00624 9 3 C 1S -0.00621 -0.00084 0.02683 -0.07510 -0.00436 10 1PX 0.01313 0.17576 0.20309 0.00974 0.00576 11 1PY 0.00348 0.01167 0.03256 0.45990 -0.00313 12 1PZ -0.00819 -0.09078 0.35648 0.03208 -0.00627 13 4 C 1S -0.00344 -0.00051 0.00518 -0.02932 -0.00163 14 1PX 0.00637 0.10505 -0.10484 -0.16467 0.01224 15 1PY -0.00179 0.00611 -0.34862 0.02508 -0.00019 16 1PZ -0.00695 -0.08525 -0.18148 -0.28002 -0.00433 17 5 H 1S 0.00005 0.01342 0.02853 -0.20443 -0.00195 18 6 H 1S -0.00007 0.01421 0.02854 0.20443 -0.00208 19 7 C 1S -0.19625 -0.01782 0.00013 0.00392 -0.03873 20 1PX 0.20515 -0.02410 -0.00532 0.00271 -0.06943 21 1PY 0.13665 0.02663 -0.00475 -0.00110 -0.43483 22 1PZ 0.25405 -0.02405 0.00640 -0.00165 -0.07022 23 8 H 1S -0.33252 -0.00175 0.00159 0.00072 0.26610 24 9 C 1S 0.19624 -0.01779 0.00015 -0.00395 -0.03874 25 1PX -0.20510 -0.02411 -0.00533 -0.00273 -0.06936 26 1PY 0.13689 -0.02659 0.00476 -0.00083 0.43489 27 1PZ -0.25391 -0.02410 0.00639 0.00160 -0.06994 28 10 H 1S 0.33251 -0.00171 0.00161 -0.00056 0.26611 29 11 H 1S 0.00042 0.00641 0.04750 0.30448 -0.00357 30 12 H 1S -0.00044 0.00698 0.04748 -0.30448 -0.00337 31 13 C 1S -0.00367 0.00909 -0.00556 -0.04248 0.00026 32 1PX 0.01238 0.43109 -0.14636 0.08603 -0.01621 33 1PY -0.00197 -0.00127 0.28655 0.01223 -0.00544 34 1PZ -0.00398 -0.25730 -0.23425 0.15965 0.01155 35 14 H 1S 0.00853 0.27361 -0.03881 0.04496 -0.01231 36 15 H 1S -0.00796 -0.27393 -0.03359 0.05470 0.01120 37 16 C 1S 0.00368 0.00864 -0.00555 0.04248 0.00023 38 1PX -0.01241 0.43070 -0.14637 -0.08629 -0.01614 39 1PY -0.00193 0.00170 -0.28635 0.01238 0.00542 40 1PZ 0.00400 -0.25788 -0.23449 -0.15948 0.01165 41 17 H 1S -0.00856 0.27322 -0.03870 -0.04505 -0.01228 42 18 H 1S 0.00797 -0.27428 -0.03369 -0.05461 0.01122 43 19 O 1S 0.08611 0.01056 -0.00202 -0.00318 -0.13874 44 1PX -0.23453 0.09639 -0.00946 0.01043 -0.00986 45 1PY -0.12800 0.01231 0.00347 0.01063 0.33300 46 1PZ -0.27549 0.00455 0.00360 -0.00934 -0.00901 47 20 O 1S -0.08615 0.01055 -0.00203 0.00308 -0.13874 48 1PX 0.23444 0.09642 -0.00945 -0.01044 -0.00994 49 1PY -0.12823 -0.01235 -0.00349 0.01040 -0.33297 50 1PZ 0.27535 0.00454 0.00361 0.00933 -0.00921 51 21 C 1S 0.00001 -0.03483 0.00483 0.00003 0.07684 52 1PX 0.00005 0.07707 -0.00550 -0.00011 -0.25773 53 1PY 0.37482 0.00006 0.00001 -0.00566 0.00012 54 1PZ 0.00015 -0.16734 0.00620 -0.00007 -0.30338 55 22 H 1S 0.00002 0.05327 -0.00212 -0.00006 -0.12138 56 23 H 1S 0.00002 -0.13724 0.00428 -0.00002 -0.12652 21 22 23 24 25 O O O O O Eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 1 1 C 1S 0.00064 -0.06575 0.00542 0.00559 0.00516 2 1PX -0.00816 -0.12646 -0.06517 0.00394 0.06572 3 1PY -0.00096 -0.26782 -0.00110 0.02492 -0.00069 4 1PZ -0.00297 -0.19972 0.01573 0.01303 -0.08326 5 2 C 1S -0.00005 0.01879 -0.00170 0.00347 -0.00169 6 1PX -0.00781 0.04841 -0.11108 0.00371 0.19652 7 1PY -0.00706 0.04534 0.00737 -0.00790 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0.00005 -0.16171 -0.54408 -0.00002 -0.00212 53 1PY 0.00082 0.00013 -0.00007 -0.00020 0.00002 54 1PZ 0.00014 -0.35999 0.38022 0.00004 -0.05425 55 22 H 1S -0.00016 0.43635 0.60238 0.00001 0.02046 56 23 H 1S -0.00023 0.60427 -0.41782 -0.00005 0.08640 46 47 48 49 50 V V V V V Eigenvalues -- 0.20448 0.20604 0.21052 0.21681 0.22090 1 1 C 1S 0.00540 -0.00690 0.08571 -0.21348 -0.37824 2 1PX 0.00083 0.00791 0.21943 -0.00897 -0.02776 3 1PY 0.00260 0.00243 -0.06258 0.10965 0.13359 4 1PZ -0.00378 0.01756 0.37980 -0.01777 -0.07643 5 2 C 1S 0.00115 -0.02013 -0.36137 -0.07187 0.29865 6 1PX 0.00044 -0.00367 0.07181 -0.04337 -0.12247 7 1PY -0.00396 0.00884 -0.17159 0.37661 0.03889 8 1PZ -0.00292 0.00627 0.12567 -0.08733 -0.17643 9 3 C 1S -0.00119 -0.02014 -0.36138 -0.07190 -0.29864 10 1PX -0.00045 -0.00367 0.07190 -0.04343 0.12250 11 1PY -0.00399 -0.00885 0.17149 -0.37655 0.03897 12 1PZ 0.00293 0.00627 0.12576 -0.08762 0.17656 13 4 C 1S -0.00541 -0.00690 0.08570 -0.21348 0.37843 14 1PX -0.00082 0.00791 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1PZ 0.00513 -0.01249 -0.10331 -0.04732 0.08564 35 14 H 1S 0.01210 -0.00328 -0.01169 0.17954 -0.04541 36 15 H 1S -0.00412 0.01762 -0.00255 0.14559 -0.20500 37 16 C 1S 0.00780 -0.00665 0.06780 -0.17892 -0.15351 38 1PX 0.01050 0.00553 -0.05521 -0.04916 0.07162 39 1PY 0.00178 0.00173 -0.04229 0.06483 -0.00609 40 1PZ -0.00513 -0.01250 -0.10327 -0.04798 -0.08559 41 17 H 1S -0.01207 -0.00327 -0.01164 0.17842 0.04529 42 18 H 1S 0.00409 0.01763 -0.00260 0.14676 0.20481 43 19 O 1S 0.02830 -0.00283 -0.00007 0.00163 0.00022 44 1PX -0.00117 -0.05317 0.00223 0.00447 0.00046 45 1PY 0.06596 -0.05034 0.00207 0.00522 0.00068 46 1PZ -0.00377 -0.06467 0.00348 -0.00336 -0.00096 47 20 O 1S -0.02830 -0.00280 -0.00007 0.00163 -0.00022 48 1PX 0.00114 -0.05317 0.00223 0.00448 -0.00046 49 1PY 0.06600 0.05034 -0.00208 -0.00524 0.00069 50 1PZ 0.00375 -0.06465 0.00347 -0.00338 0.00096 51 21 C 1S 0.00003 0.06287 -0.00528 0.01167 0.00000 52 1PX -0.00001 -0.02599 0.00110 0.00549 0.00000 53 1PY 0.05216 -0.00001 0.00000 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0.11440 -0.34148 -0.00971 36 15 H 1S -0.34177 -0.21594 0.10305 -0.30928 -0.01450 37 16 C 1S 0.01486 0.22629 0.09115 -0.38216 0.07635 38 1PX 0.39858 0.06658 0.02371 -0.12390 -0.05755 39 1PY 0.00376 -0.14370 -0.12567 0.02328 0.05390 40 1PZ -0.24079 0.09634 0.02628 -0.17001 -0.10343 41 17 H 1S -0.36912 -0.23143 -0.11438 0.34142 0.00975 42 18 H 1S 0.34138 -0.21586 -0.10313 0.30922 0.01467 43 19 O 1S -0.00124 -0.00145 -0.00006 0.00104 0.00004 44 1PX -0.00468 -0.00331 -0.00139 0.00463 0.00006 45 1PY -0.00472 -0.00359 -0.00079 0.00427 0.00011 46 1PZ 0.00592 0.00628 0.00196 -0.00598 -0.00014 47 20 O 1S 0.00123 -0.00145 0.00006 -0.00104 -0.00004 48 1PX 0.00466 -0.00331 0.00138 -0.00462 -0.00006 49 1PY -0.00469 0.00358 -0.00078 0.00426 0.00011 50 1PZ -0.00590 0.00628 -0.00196 0.00598 0.00014 51 21 C 1S -0.00001 -0.01262 0.00000 -0.00001 0.00000 52 1PX -0.00002 -0.00577 0.00000 0.00001 0.00000 53 1PY -0.00700 0.00000 -0.00156 0.00643 0.00012 54 1PZ -0.00003 -0.01833 0.00000 0.00000 0.00000 55 22 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0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.261005 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851410 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862473 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.261029 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.851380 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862481 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.402998 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.402991 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.801858 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.868004 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870988 Mulliken charges: 1 1 C -0.177685 2 C -0.120620 3 C -0.120624 4 C -0.177685 5 H 0.140184 6 H 0.140183 7 C -0.017786 8 H 0.191560 9 C -0.017766 10 H 0.191557 11 H 0.132652 12 H 0.132651 13 C -0.261005 14 H 0.148590 15 H 0.137527 16 C -0.261029 17 H 0.148620 18 H 0.137519 19 O -0.402998 20 O -0.402991 21 C 0.198142 22 H 0.131996 23 H 0.129012 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037501 2 C 0.012031 3 C 0.012027 4 C -0.037503 7 C 0.173773 9 C 0.173790 13 C 0.025112 16 C 0.025109 19 O -0.402998 20 O -0.402991 21 C 0.459150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2391 Y= -0.0001 Z= 0.3944 Tot= 0.4612 N-N= 3.617901078549D+02 E-N=-6.474883274213D+02 KE=-3.714478053004D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181809 -1.009054 2 O -1.071362 -0.858144 3 O -1.071137 -1.114472 4 O -0.979093 -0.925788 5 O -0.952699 -0.998356 6 O -0.949683 -0.984775 7 O -0.886480 -0.795769 8 O -0.813321 -0.718471 9 O -0.797136 -0.824493 10 O -0.760617 -0.785301 11 O -0.659850 -0.595855 12 O -0.639945 -0.585719 13 O -0.630511 -0.636384 14 O -0.588084 -0.652112 15 O -0.583026 -0.459977 16 O -0.577081 -0.509532 17 O -0.567026 -0.600574 18 O -0.534150 -0.496595 19 O -0.511673 -0.531435 20 O -0.507444 -0.438662 21 O -0.495153 -0.324224 22 O -0.483286 -0.508371 23 O -0.470433 -0.379398 24 O -0.466816 -0.436560 25 O -0.451550 -0.428851 26 O -0.427178 -0.445186 27 O -0.416831 -0.443097 28 O -0.414497 -0.447731 29 O -0.322165 -0.378797 30 O -0.322067 -0.258708 31 V 0.021109 -0.299155 32 V 0.029794 -0.254010 33 V 0.048935 -0.179869 34 V 0.070661 -0.142410 35 V 0.079815 -0.258060 36 V 0.099431 -0.125476 37 V 0.148259 -0.216102 38 V 0.151853 -0.098806 39 V 0.154065 -0.223901 40 V 0.168931 -0.200639 41 V 0.171700 -0.217102 42 V 0.172950 -0.268139 43 V 0.179982 -0.240941 44 V 0.182762 -0.195035 45 V 0.200152 -0.274937 46 V 0.204476 -0.224117 47 V 0.206037 -0.250964 48 V 0.210519 -0.214740 49 V 0.216809 -0.251406 50 V 0.220903 -0.256698 51 V 0.222264 -0.250881 52 V 0.229731 -0.263691 53 V 0.232583 -0.243019 54 V 0.238070 -0.260326 55 V 0.240838 -0.189516 56 V 0.242254 -0.228702 Total kinetic energy from orbitals=-3.714478053004D+01 1|1| IMPERIAL COLLEGE-CHWS-269|SP|RPM6|ZDO|C9H12O2|MG5715|10-Mar-2018| 0||# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||T itle Card Required||0,1|C,0,-2.416084,-0.730539,-0.586137|C,0,-1.74467 7,-1.420547,0.347994|C,0,-1.74399,1.420505,0.348651|C,0,-2.415628,0.73 1257,-0.585873|H,0,-2.991514,-1.222259,-1.367068|H,0,-2.99058,1.223618 ,-1.366752|C,0,1.152838,-0.671872,-1.186972|H,0,0.622689,-1.448455,-1. 694523|C,0,1.152966,0.67255,-1.186572|H,0,0.622962,1.449532,-1.693663| H,0,-1.741143,2.509366,0.368995|H,0,-1.742498,-2.509416,0.367932|C,0,- 0.940876,0.770891,1.435089|H,0,0.108573,1.134629,1.352176|H,0,-1.30978 8,1.137177,2.415725|C,0,-0.940829,-0.771828,1.434421|H,0,0.108581,-1.1 35455,1.350392|H,0,-1.30895,-1.138969,2.415029|O,0,2.080178,-1.166149, -0.25316|O,0,2.08041,1.166099,-0.252485|C,0,2.715732,-0.000261,0.34777 |H,0,3.777291,-0.000285,0.067815|H,0,2.496711,-0.000551,1.422766||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-0.0585501|RMSD=1.905e-009|Dipole=0. 1096183,-0.0000434,0.1446183|PG=C01 [X(C9H12O2)]||@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU 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 Sat Mar 10 12:16:16 2018.