Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6280. 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 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\T S\Endo\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 1.55792 -1.42096 0.62927 C 2.35985 -0.77154 -0.45895 C 2.3598 0.77151 -0.45901 C 1.55796 1.42096 0.62926 C 0.88264 0.73094 1.56013 C 0.88261 -0.73092 1.56012 H 1.56168 -2.50962 0.61221 H 3.40725 -1.13455 -0.3857 H 3.40718 1.13461 -0.38594 H 1.56177 2.50962 0.61221 H 0.30978 1.22538 2.34147 H 0.30969 -1.22533 2.34143 C -1.18836 -0.67273 -1.40309 C -1.18836 0.67273 -1.40309 H -0.73324 -1.44961 -1.97625 H -0.73326 1.44962 -1.97625 H 1.98637 -1.13696 -1.43822 H 1.98615 1.13683 -1.43826 C -2.50702 0. 0.34259 O -2.00215 -1.16687 -0.37196 O -2.00216 1.16687 -0.37196 H -3.60161 -0.00001 0.27345 H -2.07539 0. 1.35263 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557920 -1.420958 0.629267 2 6 0 2.359852 -0.771538 -0.458953 3 6 0 2.359796 0.771514 -0.459013 4 6 0 1.557958 1.420961 0.629260 5 6 0 0.882642 0.730942 1.560129 6 6 0 0.882605 -0.730916 1.560120 7 1 0 1.561679 -2.509621 0.612209 8 1 0 3.407248 -1.134551 -0.385700 9 1 0 3.407176 1.134606 -0.385938 10 1 0 1.561770 2.509624 0.612214 11 1 0 0.309782 1.225378 2.341469 12 1 0 0.309691 -1.225333 2.341432 13 6 0 -1.188355 -0.672731 -1.403085 14 6 0 -1.188361 0.672733 -1.403088 15 1 0 -0.733243 -1.449612 -1.976247 16 1 0 -0.733260 1.449617 -1.976254 17 1 0 1.986368 -1.136958 -1.438221 18 1 0 1.986145 1.136833 -1.438257 19 6 0 -2.507020 -0.000002 0.342593 20 8 0 -2.002150 -1.166868 -0.371961 21 8 0 -2.002160 1.166866 -0.371964 22 1 0 -3.601614 -0.000007 0.273452 23 1 0 -2.075386 0.000001 1.352630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499688 0.000000 3 C 2.575712 1.543052 0.000000 4 C 2.841919 2.575712 1.499688 0.000000 5 C 2.439914 2.918268 2.502112 1.341154 0.000000 6 C 1.341155 2.502112 2.918268 2.439913 1.461858 7 H 1.088803 2.192122 3.542648 3.930621 3.443965 8 H 2.128897 1.110938 2.176147 3.313708 3.693230 9 H 3.313804 2.176144 1.110937 2.128904 3.213004 10 H 3.930621 3.542648 2.192122 1.088803 2.126844 11 H 3.390071 4.004101 3.500178 2.127876 1.087717 12 H 2.127875 3.500178 4.004100 3.390070 2.183053 13 C 3.497474 3.672999 3.945439 4.007020 3.878139 14 C 4.007002 3.945520 3.672935 3.497506 3.615674 15 H 3.469719 3.511296 4.099060 4.503161 4.457786 16 H 4.503160 4.099155 3.511245 3.469756 3.953940 17 H 2.130430 1.109949 2.177283 3.316770 3.700995 18 H 3.316674 2.177286 1.109951 2.130422 3.220681 19 C 4.315673 4.992413 4.992365 4.315711 3.675117 20 O 3.706901 4.380744 4.774042 4.513720 3.956852 21 O 4.513698 4.774110 4.380701 3.706947 3.499299 22 H 5.363441 6.055638 6.055589 5.363481 4.722116 23 H 3.967782 4.852674 4.852641 3.967818 3.054056 6 7 8 9 10 6 C 0.000000 7 H 2.126845 0.000000 8 H 3.212936 2.508538 0.000000 9 H 3.693342 4.205062 2.269157 0.000000 10 H 3.443964 5.019245 4.204953 2.508487 0.000000 11 H 2.183053 4.302070 4.754052 4.128055 2.491402 12 H 1.087716 2.491402 4.127996 4.754185 4.302069 13 C 3.615639 3.872759 4.729473 5.041821 4.663904 14 C 3.878109 4.663852 5.041922 4.729364 3.872832 15 H 3.953907 3.618064 4.446658 5.133258 5.257639 16 H 4.457767 5.257609 5.133380 4.446521 3.618141 17 H 3.220747 2.503763 1.768249 2.878541 4.205012 18 H 3.700885 4.204903 2.878645 1.768250 2.503813 19 C 3.675073 4.788026 6.065985 6.065955 4.788107 20 O 3.499257 3.933504 5.409512 5.878587 5.214089 21 O 3.956816 5.214029 5.878640 5.409450 3.933599 22 H 4.722072 5.750871 7.130625 7.130588 5.750960 23 H 3.054014 4.480476 5.862446 5.862460 4.480550 11 12 13 14 15 11 H 0.000000 12 H 2.450711 0.000000 13 C 4.457456 4.070739 0.000000 14 C 4.070818 4.457381 1.345464 0.000000 15 H 5.185185 4.447512 1.067326 2.244993 0.000000 16 H 4.447578 5.185125 2.244993 1.067326 2.899229 17 H 4.762103 4.135799 3.208677 3.654466 2.789894 18 H 4.135742 4.761972 3.654204 3.208444 3.791332 19 C 3.664892 3.664786 2.288850 2.288850 3.259551 20 O 4.293084 3.565183 1.403442 2.260444 2.064898 21 O 3.565280 4.292993 2.260444 1.403443 3.321119 22 H 4.591000 4.590890 3.014490 3.014491 3.923016 23 H 2.858037 2.857930 2.972096 2.972097 3.870936 16 17 18 19 20 16 H 0.000000 17 H 3.791599 0.000000 18 H 2.789702 2.273791 0.000000 19 C 3.259551 4.965330 4.965114 0.000000 20 O 3.321119 4.128690 4.727634 1.458443 0.000000 21 O 2.064898 4.727882 4.128494 1.458443 2.333734 22 H 3.923014 5.953824 5.953604 1.096776 2.082404 23 H 3.870938 5.057605 5.057417 1.098400 2.083545 21 22 23 21 O 0.000000 22 H 2.082404 0.000000 23 H 2.083545 1.869224 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.602461 -1.420959 0.344800 2 6 0 2.193745 -0.771534 -0.870805 3 6 0 2.193678 0.771518 -0.870848 4 6 0 1.602496 1.420960 0.344797 5 6 0 1.107193 0.730937 1.382697 6 6 0 1.107155 -0.730921 1.382690 7 1 0 1.603064 -2.509622 0.327339 8 1 0 3.237058 -1.134546 -0.988715 9 1 0 3.236943 1.134611 -0.988928 10 1 0 1.603153 2.509623 0.327346 11 1 0 0.685529 1.225370 2.254972 12 1 0 0.685434 -1.225341 2.254943 13 6 0 -1.466847 -0.672727 -1.155808 14 6 0 -1.466854 0.672737 -1.155805 15 1 0 -1.123225 -1.449606 -1.802004 16 1 0 -1.123244 1.449623 -1.801997 17 1 0 1.648862 -1.136951 -1.766104 18 1 0 1.648635 1.136840 -1.766091 19 6 0 -2.447065 -0.000006 0.800069 20 8 0 -2.080152 -1.166869 0.005800 21 8 0 -2.080163 1.166865 0.005807 22 1 0 -3.536047 -0.000012 0.930581 23 1 0 -1.839416 -0.000006 1.715080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7388859 0.7712973 0.7488384 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.028212153970 -2.685222665951 0.651577129752 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 4.145576478136 -1.457987805267 -1.645583097504 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 4.145450868036 1.457957883816 -1.645664568125 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 3.028278572892 2.685225935975 0.651571065314 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 2.092291331527 1.381271393381 2.612919324366 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 2.092220413127 -1.381239871777 2.612905008039 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.029352671032 -4.742497463910 0.618580814255 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 6.117152442519 -2.143981468343 -1.868400983761 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 6.116935636477 2.144103815628 -1.868802663182 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 3.029520317316 4.742500980018 0.618594184856 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 1.295462304468 2.315613627870 4.261280316555 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 1.295282063861 -2.315558992869 4.261225523751 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 -2.771939342793 -1.271269952673 -2.184160004617 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -2.771952373917 1.271288528975 -2.184154070435 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 H15 Shell 15 S 6 bf 39 - 39 -2.122588302457 -2.739357522639 -3.405293956645 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 H16 Shell 16 S 6 bf 40 - 40 -2.122624131373 2.739391283858 -3.405280769641 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 41 - 41 3.115897068096 -2.148525583756 -3.337453822277 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 3.115468868493 2.148316689456 -3.337428325623 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 C19 Shell 19 SP 6 bf 43 - 46 -4.624282300716 -0.000010744041 1.511910791417 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 O20 Shell 20 SP 6 bf 47 - 50 -3.930916957460 -2.205062104838 0.010960119448 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O21 Shell 21 SP 6 bf 51 - 54 -3.930938048444 2.205056022137 0.010974367957 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -6.682161180871 -0.000021799759 1.758542832547 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -3.475992511901 -0.000011118574 3.241031480681 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7273169886 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) = -0.561796381664E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9985 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 Alpha occ. eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 Alpha occ. eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58865 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46285 -0.46276 -0.45723 Alpha occ. eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 Alpha virt. eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 Alpha virt. eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 Alpha virt. eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19427 Alpha virt. eigenvalues -- 0.20493 0.20647 0.21213 0.21676 0.21719 Alpha virt. eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 Alpha virt. eigenvalues -- 0.24238 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 1 1 C 1S 0.00802 0.36478 -0.00432 -0.01897 0.07199 2 1PX -0.00263 -0.00090 0.00138 0.01302 -0.09902 3 1PY 0.00304 0.11731 0.00002 -0.00814 0.03220 4 1PZ 0.00024 0.00314 0.00018 -0.03474 0.20450 5 2 C 1S 0.00658 0.37396 -0.00219 0.05264 -0.38714 6 1PX -0.00215 -0.03556 0.00087 0.00077 -0.03484 7 1PY 0.00092 0.05369 0.00134 0.00912 -0.07166 8 1PZ 0.00112 0.07242 -0.00032 -0.01510 0.07081 9 3 C 1S 0.00658 0.37396 0.00219 0.05264 -0.38714 10 1PX -0.00215 -0.03555 -0.00087 0.00077 -0.03484 11 1PY -0.00092 -0.05369 0.00134 -0.00911 0.07166 12 1PZ 0.00112 0.07242 0.00032 -0.01510 0.07080 13 4 C 1S 0.00802 0.36478 0.00432 -0.01896 0.07199 14 1PX -0.00263 -0.00091 -0.00138 0.01302 -0.09902 15 1PY -0.00304 -0.11731 0.00002 0.00814 -0.03220 16 1PZ 0.00024 0.00314 -0.00018 -0.03475 0.20450 17 5 C 1S 0.01107 0.34784 0.00273 -0.07697 0.40374 18 1PX -0.00285 0.05162 -0.00063 0.00152 -0.00713 19 1PY -0.00207 -0.04418 0.00192 0.01374 -0.07111 20 1PZ -0.00296 -0.10793 -0.00121 -0.00331 0.01379 21 6 C 1S 0.01107 0.34784 -0.00273 -0.07698 0.40374 22 1PX -0.00285 0.05163 0.00063 0.00152 -0.00713 23 1PY 0.00207 0.04418 0.00192 -0.01374 0.07112 24 1PZ -0.00296 -0.10793 0.00121 -0.00331 0.01379 25 7 H 1S 0.00271 0.11666 -0.00226 -0.00414 0.01542 26 8 H 1S 0.00199 0.14330 -0.00080 0.02347 -0.18360 27 9 H 1S 0.00199 0.14329 0.00080 0.02347 -0.18360 28 10 H 1S 0.00271 0.11666 0.00226 -0.00414 0.01542 29 11 H 1S 0.00528 0.10446 0.00169 -0.03547 0.17666 30 12 H 1S 0.00528 0.10446 -0.00170 -0.03547 0.17666 31 13 C 1S 0.30206 0.00782 -0.15622 0.46106 0.07843 32 1PX -0.08435 0.01143 0.06790 0.02865 0.00489 33 1PY 0.07656 0.00205 0.11882 0.12813 0.02537 34 1PZ 0.16129 -0.00600 -0.12900 -0.06012 -0.00943 35 14 C 1S 0.30206 0.00782 0.15622 0.46106 0.07843 36 1PX -0.08435 0.01143 -0.06790 0.02865 0.00489 37 1PY -0.07656 -0.00205 0.11882 -0.12813 -0.02537 38 1PZ 0.16129 -0.00600 0.12900 -0.06012 -0.00943 39 15 H 1S 0.06510 0.00895 -0.06387 0.19029 0.02879 40 16 H 1S 0.06510 0.00895 0.06387 0.19029 0.02879 41 17 H 1S 0.00405 0.14406 -0.00196 0.03236 -0.18353 42 18 H 1S 0.00405 0.14406 0.00196 0.03237 -0.18353 43 19 C 1S 0.32723 -0.00994 0.00000 -0.41512 -0.06454 44 1PX 0.08505 0.00156 0.00000 0.01495 0.00864 45 1PY 0.00000 0.00000 0.24489 0.00000 0.00000 46 1PZ -0.17702 0.00853 0.00000 -0.02360 0.00413 47 20 O 1S 0.47986 -0.01982 -0.62720 -0.14665 -0.03503 48 1PX 0.03648 0.00367 -0.03447 0.11763 0.02283 49 1PY 0.21683 -0.00590 -0.09023 -0.05707 -0.00858 50 1PZ -0.06005 -0.00034 0.05830 -0.23559 -0.03781 51 21 O 1S 0.47986 -0.01982 0.62720 -0.14665 -0.03503 52 1PX 0.03648 0.00367 0.03447 0.11763 0.02283 53 1PY -0.21683 0.00590 -0.09023 0.05708 0.00858 54 1PZ -0.06005 -0.00034 -0.05830 -0.23559 -0.03781 55 22 H 1S 0.09974 -0.00447 0.00000 -0.19052 -0.03225 56 23 H 1S 0.10179 0.00387 0.00000 -0.18798 -0.01637 6 7 8 9 10 O O O O O Eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 1 1 C 1S 0.46847 -0.01452 -0.01574 -0.03388 0.36167 2 1PX -0.01117 -0.00110 0.01769 0.13711 0.00827 3 1PY 0.00240 -0.00154 -0.00275 -0.01447 -0.14443 4 1PZ 0.02431 -0.00541 -0.04767 -0.28344 -0.01766 5 2 C 1S 0.23704 0.00258 0.05155 0.35241 -0.14035 6 1PX -0.03677 -0.00137 -0.00056 0.01571 -0.08396 7 1PY -0.14267 0.00207 -0.02806 -0.19319 -0.16556 8 1PZ 0.07511 -0.00810 -0.00959 -0.03254 0.17357 9 3 C 1S -0.23705 0.00258 -0.05155 -0.35241 -0.14035 10 1PX 0.03677 -0.00137 0.00056 -0.01569 -0.08396 11 1PY -0.14267 -0.00207 -0.02806 -0.19319 0.16556 12 1PZ -0.07511 -0.00810 0.00959 0.03255 0.17357 13 4 C 1S -0.46847 -0.01452 0.01574 0.03388 0.36167 14 1PX 0.01117 -0.00110 -0.01769 -0.13709 0.00828 15 1PY 0.00240 0.00154 -0.00274 -0.01447 0.14443 16 1PZ -0.02430 -0.00542 0.04767 0.28345 -0.01766 17 5 C 1S -0.26342 -0.00832 0.05092 0.28164 -0.21204 18 1PX -0.04706 -0.00921 0.00237 -0.00127 0.10245 19 1PY -0.17956 -0.00212 0.03244 0.17859 0.24012 20 1PZ 0.09840 0.00663 -0.00086 0.00147 -0.21329 21 6 C 1S 0.26343 -0.00832 -0.05093 -0.28164 -0.21204 22 1PX 0.04706 -0.00921 -0.00237 0.00129 0.10244 23 1PY -0.17956 0.00211 0.03244 0.17859 -0.24013 24 1PZ -0.09840 0.00663 0.00086 -0.00147 -0.21329 25 7 H 1S 0.21452 -0.00578 -0.00432 -0.00300 0.25140 26 8 H 1S 0.10845 0.00061 0.02824 0.20240 -0.08878 27 9 H 1S -0.10846 0.00061 -0.02824 -0.20240 -0.08879 28 10 H 1S -0.21452 -0.00578 0.00432 0.00300 0.25140 29 11 H 1S -0.11285 0.00234 0.03061 0.17395 -0.15868 30 12 H 1S 0.11285 0.00234 -0.03061 -0.17395 -0.15868 31 13 C 1S 0.00633 0.20704 0.35290 -0.05649 0.00127 32 1PX 0.00431 0.07663 0.00537 0.00108 -0.00114 33 1PY -0.00503 0.21836 -0.25879 0.04129 0.00595 34 1PZ -0.00187 -0.14115 -0.01340 -0.00083 -0.00268 35 14 C 1S -0.00632 0.20704 -0.35289 0.05649 0.00128 36 1PX -0.00431 0.07663 -0.00536 -0.00108 -0.00114 37 1PY -0.00503 -0.21836 -0.25879 0.04129 -0.00595 38 1PZ 0.00187 -0.14115 0.01340 0.00083 -0.00268 39 15 H 1S 0.00840 0.07407 0.27248 -0.03987 -0.00101 40 16 H 1S -0.00840 0.07407 -0.27248 0.03987 -0.00101 41 17 H 1S 0.10923 0.00710 0.03650 0.20336 -0.08990 42 18 H 1S -0.10924 0.00711 -0.03650 -0.20336 -0.08990 43 19 C 1S -0.00001 0.48699 0.00000 0.00000 0.01462 44 1PX 0.00000 -0.05383 0.00000 0.00000 -0.01521 45 1PY 0.00580 0.00000 0.29338 -0.04963 0.00000 46 1PZ 0.00000 0.11571 0.00000 0.00000 -0.00990 47 20 O 1S -0.00948 -0.36201 -0.13712 0.02248 -0.00643 48 1PX 0.00394 -0.06762 0.17783 -0.03197 -0.00943 49 1PY -0.00208 0.17294 -0.06397 0.01069 0.00888 50 1PZ -0.00322 0.14491 -0.35124 0.05924 0.00353 51 21 O 1S 0.00948 -0.36202 0.13712 -0.02249 -0.00643 52 1PX -0.00393 -0.06762 -0.17783 0.03197 -0.00943 53 1PY -0.00208 -0.17294 -0.06397 0.01068 -0.00888 54 1PZ 0.00322 0.14491 0.35124 -0.05924 0.00353 55 22 H 1S 0.00000 0.25439 0.00000 0.00000 0.01472 56 23 H 1S 0.00000 0.25276 0.00000 0.00000 -0.01193 11 12 13 14 15 O O O O O Eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58865 -0.57864 1 1 C 1S -0.00339 0.02456 -0.01277 0.23949 -0.00139 2 1PX 0.01350 -0.01756 -0.00865 0.03793 -0.06604 3 1PY 0.04076 -0.27825 0.20979 -0.20336 -0.00513 4 1PZ 0.00477 0.00322 -0.02784 -0.08105 -0.02277 5 2 C 1S 0.00690 0.00574 -0.00697 -0.18561 -0.00402 6 1PX 0.01823 0.06015 -0.08848 -0.08910 -0.17232 7 1PY 0.02257 -0.12488 0.09066 0.06267 -0.00375 8 1PZ 0.03372 -0.16196 0.12020 0.18723 -0.09598 9 3 C 1S 0.00690 0.00574 -0.00698 0.18561 -0.00410 10 1PX 0.01823 0.06015 -0.08848 0.08873 -0.17237 11 1PY -0.02256 0.12487 -0.09067 0.06267 0.00371 12 1PZ 0.03373 -0.16196 0.12021 -0.18742 -0.09589 13 4 C 1S -0.00339 0.02456 -0.01277 -0.23949 -0.00128 14 1PX 0.01350 -0.01755 -0.00866 -0.03806 -0.06603 15 1PY -0.04076 0.27825 -0.20979 -0.20335 0.00522 16 1PZ 0.00476 0.00322 -0.02784 0.08099 -0.02279 17 5 C 1S -0.00033 0.01948 -0.03673 0.23653 0.00573 18 1PX 0.02440 -0.12734 0.06319 -0.08372 -0.03680 19 1PY -0.02283 0.15532 -0.11170 0.11175 0.00226 20 1PZ -0.02816 0.22334 -0.18926 0.17413 -0.01592 21 6 C 1S -0.00032 0.01948 -0.03674 -0.23652 0.00583 22 1PX 0.02441 -0.12736 0.06320 0.08366 -0.03684 23 1PY 0.02283 -0.15532 0.11170 0.11175 -0.00231 24 1PZ -0.02816 0.22334 -0.18926 -0.17416 -0.01584 25 7 H 1S -0.02834 0.19264 -0.14241 0.26279 0.00292 26 8 H 1S 0.00682 0.08051 -0.08789 -0.17224 -0.10583 27 9 H 1S 0.00681 0.08053 -0.08790 0.17203 -0.10591 28 10 H 1S -0.02833 0.19264 -0.14241 -0.26279 0.00304 29 11 H 1S -0.02892 0.20592 -0.16169 0.27062 0.00264 30 12 H 1S -0.02892 0.20592 -0.16169 -0.27062 0.00277 31 13 C 1S -0.09837 -0.01494 0.00168 -0.01380 0.00787 32 1PX -0.12847 0.09209 0.15810 -0.01324 0.15687 33 1PY 0.28957 0.01421 -0.02539 0.00955 0.20705 34 1PZ 0.23226 0.09849 0.07949 0.02192 -0.25181 35 14 C 1S -0.09837 -0.01494 0.00168 0.01378 0.00786 36 1PX -0.12847 0.09209 0.15810 0.01327 0.15686 37 1PY -0.28957 -0.01421 0.02540 0.00950 -0.20706 38 1PZ 0.23226 0.09849 0.07949 -0.02196 -0.25179 39 15 H 1S -0.30055 -0.03202 0.01383 -0.02574 0.04020 40 16 H 1S -0.30056 -0.03202 0.01383 0.02574 0.04018 41 17 H 1S -0.03156 0.09933 -0.05905 -0.17660 0.11434 42 18 H 1S -0.03157 0.09931 -0.05903 0.17680 0.11427 43 19 C 1S -0.11940 -0.01096 0.01615 -0.00002 -0.14556 44 1PX 0.13101 0.34064 0.41445 0.00000 0.14144 45 1PY 0.00000 0.00000 0.00000 0.02918 -0.00001 46 1PZ -0.29712 0.13406 0.22219 -0.00005 -0.28759 47 20 O 1S -0.18728 -0.02837 0.00171 0.00645 0.15839 48 1PX 0.01270 0.22767 0.29198 0.00876 -0.17740 49 1PY 0.32948 0.03223 -0.01852 -0.00869 -0.01208 50 1PZ -0.04254 0.08450 0.13628 -0.02783 0.37362 51 21 O 1S -0.18728 -0.02837 0.00171 -0.00642 0.15839 52 1PX 0.01270 0.22767 0.29198 -0.00881 -0.17739 53 1PY -0.32948 -0.03222 0.01853 -0.00872 0.01209 54 1PZ -0.04254 0.08450 0.13628 0.02789 0.37360 55 22 H 1S -0.17515 -0.21536 -0.24233 -0.00002 -0.20437 56 23 H 1S -0.18111 0.19498 0.27116 -0.00004 -0.19257 16 17 18 19 20 O O O O O Eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 1 1 C 1S -0.01438 -0.00023 -0.02388 0.07355 0.00369 2 1PX 0.00792 0.16314 -0.17781 -0.00779 -0.00480 3 1PY 0.02152 -0.00292 0.03143 0.46261 0.00150 4 1PZ 0.00737 0.08025 0.37034 0.02801 -0.01027 5 2 C 1S 0.02127 -0.00052 0.00181 0.04454 0.01082 6 1PX 0.02058 0.43569 0.12114 -0.07667 -0.02895 7 1PY -0.00824 -0.00057 0.28916 0.01141 0.03216 8 1PZ -0.00435 0.20986 -0.24756 0.16893 0.01161 9 3 C 1S -0.02127 -0.00041 0.00181 -0.04454 0.01082 10 1PX -0.02061 0.43576 0.12116 0.07663 -0.02893 11 1PY -0.00823 0.00065 -0.28917 0.01140 -0.03216 12 1PZ 0.00434 0.20971 -0.24754 -0.16895 0.01160 13 4 C 1S 0.01438 -0.00037 -0.02388 -0.07355 0.00369 14 1PX -0.00793 0.16313 -0.17778 0.00781 -0.00480 15 1PY 0.02152 0.00281 -0.03143 0.46261 -0.00148 16 1PZ -0.00737 0.08027 0.37035 -0.02801 -0.01027 17 5 C 1S -0.01839 0.00019 -0.00630 -0.03078 -0.00775 18 1PX 0.00072 0.10605 0.09175 -0.14004 -0.01620 19 1PY -0.00812 0.00364 0.34448 0.02469 0.02513 20 1PZ -0.01239 0.05352 -0.19309 0.28756 0.01123 21 6 C 1S 0.01839 0.00005 -0.00630 0.03078 -0.00775 22 1PX -0.00073 0.10611 0.09173 0.14006 -0.01620 23 1PY -0.00812 -0.00358 -0.34448 0.02469 -0.02513 24 1PZ 0.01238 0.05340 -0.19310 -0.28755 0.01121 25 7 H 1S -0.02322 0.00106 -0.04386 -0.30648 0.00013 26 8 H 1S 0.02554 0.26885 0.03459 -0.04735 -0.02346 27 9 H 1S -0.02556 0.26894 0.03460 0.04734 -0.02345 28 10 H 1S 0.02322 0.00091 -0.04386 0.30648 0.00015 29 11 H 1S -0.01848 0.00242 -0.03219 0.20002 0.01759 30 12 H 1S 0.01848 0.00224 -0.03219 -0.20002 0.01758 31 13 C 1S -0.18961 0.02338 0.00010 0.00474 0.04134 32 1PX -0.15749 0.05985 0.00690 -0.00043 -0.05140 33 1PY 0.13194 0.08378 -0.00655 -0.00171 0.42558 34 1PZ 0.28920 -0.12134 0.00611 -0.00220 0.08110 35 14 C 1S 0.18961 0.02341 0.00010 -0.00474 0.04134 36 1PX 0.15749 0.05986 0.00690 0.00043 -0.05139 37 1PY 0.13195 -0.08376 0.00655 -0.00169 -0.42558 38 1PZ -0.28920 -0.12137 0.00611 0.00220 0.08110 39 15 H 1S -0.33102 0.02636 0.00225 0.00295 -0.26193 40 16 H 1S 0.33102 0.02640 0.00225 -0.00294 -0.26193 41 17 H 1S 0.00147 -0.26640 0.03450 -0.05411 -0.00384 42 18 H 1S -0.00145 -0.26630 0.03448 0.05412 -0.00384 43 19 C 1S 0.00000 -0.05000 0.00638 0.00000 -0.07234 44 1PX 0.00000 0.09658 0.00007 0.00000 -0.16124 45 1PY 0.37239 0.00002 0.00000 -0.00764 0.00000 46 1PZ 0.00000 -0.05321 0.00425 -0.00001 0.37259 47 20 O 1S 0.08016 0.07744 -0.00283 -0.00356 0.13944 48 1PX 0.15086 -0.04732 0.01267 -0.00659 -0.00987 49 1PY -0.12115 -0.03911 0.00166 0.01070 -0.33768 50 1PZ -0.33404 0.16353 0.00133 -0.00075 0.00276 51 21 O 1S -0.08016 0.07743 -0.00283 0.00356 0.13944 52 1PX -0.15086 -0.04733 0.01267 0.00660 -0.00987 53 1PY -0.12116 0.03909 -0.00166 0.01069 0.33767 54 1PZ 0.33404 0.16357 0.00133 0.00075 0.00276 55 22 H 1S 0.00000 -0.09976 0.00419 0.00000 0.12190 56 23 H 1S 0.00000 -0.02454 0.00018 0.00000 0.13484 21 22 23 24 25 O O O O O Eigenvalues -- -0.49019 -0.48527 -0.46285 -0.46276 -0.45723 1 1 C 1S -0.00075 0.01796 -0.00293 0.00109 0.00041 2 1PX 0.00607 0.04483 0.00276 -0.20521 -0.06959 3 1PY -0.00628 0.03110 -0.00289 0.00626 -0.00254 4 1PZ -0.00013 -0.09661 -0.01278 -0.09565 -0.02884 5 2 C 1S 0.00093 0.09154 0.00336 -0.00097 0.00039 6 1PX 0.01271 -0.13939 0.01371 -0.41229 -0.15606 7 1PY -0.00110 0.37576 0.02364 0.00140 -0.00006 8 1PZ 0.00461 0.27956 0.03319 -0.19993 -0.08172 9 3 C 1S 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1S -0.00701 -0.01715 -0.09240 -0.20228 0.02530 18 1PX 0.00385 -0.00106 -0.19026 0.00763 -0.02955 19 1PY 0.00396 -0.00838 -0.06452 -0.10577 0.00496 20 1PZ 0.00030 -0.00411 0.39822 -0.01709 -0.02109 21 6 C 1S 0.00702 -0.01714 -0.09241 -0.20242 -0.02398 22 1PX -0.00385 -0.00106 -0.19027 0.00783 0.02952 23 1PY 0.00396 0.00838 0.06452 0.10579 0.00427 24 1PZ -0.00030 -0.00411 0.39822 -0.01695 0.02116 25 7 H 1S 0.00508 0.02258 -0.08474 0.34718 -0.01411 26 8 H 1S 0.01215 0.08491 0.02519 0.21612 -0.33251 27 9 H 1S -0.01212 0.08491 0.02523 0.21830 0.33108 28 10 H 1S -0.00509 0.02258 -0.08473 0.34725 0.01188 29 11 H 1S 0.00521 0.02089 -0.28358 0.21089 -0.01730 30 12 H 1S -0.00521 0.02089 -0.28358 0.21098 0.01596 31 13 C 1S 0.04895 -0.30697 0.00210 0.03266 0.01115 32 1PX 0.14113 -0.07710 0.00002 0.00572 0.00972 33 1PY -0.41235 0.29940 -0.00186 -0.03274 -0.03222 34 1PZ -0.26450 0.14186 0.00029 -0.01699 -0.02384 35 14 C 1S -0.04896 -0.30697 0.00210 0.03258 -0.01138 36 1PX -0.14113 -0.07709 0.00002 0.00566 -0.00976 37 1PY -0.41236 -0.29938 0.00186 0.03253 -0.03245 38 1PZ 0.26450 0.14184 0.00029 -0.01684 0.02395 39 15 H 1S -0.47423 0.50979 -0.00247 -0.05996 -0.04895 40 16 H 1S 0.47425 0.50977 -0.00246 -0.05963 0.04936 41 17 H 1S -0.04845 -0.01712 0.02154 0.20375 0.38716 42 18 H 1S 0.04844 -0.01710 0.02150 0.20124 -0.38849 43 19 C 1S 0.00000 0.07478 -0.00682 0.00509 -0.00001 44 1PX 0.00000 0.00696 -0.00552 0.00814 -0.00003 45 1PY 0.05695 0.00000 0.00000 0.00002 0.00512 46 1PZ 0.00000 -0.03395 -0.00814 0.01832 -0.00006 47 20 O 1S 0.02837 -0.00150 -0.00043 0.00057 0.00218 48 1PX 0.00173 0.04252 0.00061 -0.00566 -0.00015 49 1PY 0.07057 -0.05123 -0.00022 0.00536 0.00482 50 1PZ -0.00198 -0.07929 0.00201 0.00647 0.00131 51 21 O 1S -0.02837 -0.00150 -0.00043 0.00056 -0.00218 52 1PX -0.00173 0.04252 0.00061 -0.00566 0.00018 53 1PY 0.07057 0.05123 0.00022 -0.00533 0.00485 54 1PZ 0.00198 -0.07929 0.00201 0.00646 -0.00136 55 22 H 1S 0.00000 -0.03250 0.00029 0.00138 0.00000 56 23 H 1S 0.00000 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0.06947 -0.19494 19 1PY -0.12302 0.07252 -0.02780 0.18860 0.15015 20 1PZ 0.06702 0.08105 0.07691 -0.14883 0.40592 21 6 C 1S 0.36103 0.05939 -0.30030 0.04394 0.07327 22 1PX 0.03279 -0.03898 0.03924 -0.06947 0.19495 23 1PY -0.12303 -0.07252 -0.02781 0.18860 0.15004 24 1PZ -0.06702 0.08105 -0.07691 0.14883 -0.40589 25 7 H 1S 0.17261 0.37644 0.22328 -0.34964 -0.14315 26 8 H 1S -0.21646 -0.23498 -0.24950 -0.21333 0.00918 27 9 H 1S 0.21644 -0.23500 0.24950 0.21332 -0.00913 28 10 H 1S -0.17264 0.37644 -0.22327 0.34964 0.14319 29 11 H 1S 0.27170 -0.14569 -0.26922 0.07900 -0.33607 30 12 H 1S -0.27171 -0.14570 0.26921 -0.07901 0.33593 31 13 C 1S -0.00365 -0.01307 -0.00477 -0.00413 -0.00010 32 1PX -0.00198 -0.00097 -0.00091 -0.00092 0.00014 33 1PY 0.00984 0.01317 0.00844 0.00829 -0.00044 34 1PZ 0.00751 0.00584 0.00651 0.00747 -0.00025 35 14 C 1S 0.00366 -0.01307 0.00477 0.00413 0.00010 36 1PX 0.00198 -0.00097 0.00091 0.00092 -0.00014 37 1PY 0.00984 -0.01318 0.00844 0.00830 -0.00043 38 1PZ 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0.14495 2 1PX -0.11999 3 1PY -0.01541 4 1PZ 0.24702 5 2 C 1S 0.20249 6 1PX 0.02763 7 1PY -0.12206 8 1PZ -0.04962 9 3 C 1S 0.20245 10 1PX 0.02763 11 1PY 0.12208 12 1PZ -0.04967 13 4 C 1S 0.14500 14 1PX -0.11999 15 1PY 0.01529 16 1PZ 0.24706 17 5 C 1S -0.32377 18 1PX 0.02381 19 1PY -0.24854 20 1PZ -0.04651 21 6 C 1S -0.32374 22 1PX 0.02391 23 1PY 0.24861 24 1PZ -0.04667 25 7 H 1S -0.10181 26 8 H 1S -0.15844 27 9 H 1S -0.15844 28 10 H 1S -0.10175 29 11 H 1S 0.33926 30 12 H 1S 0.33940 31 13 C 1S -0.00714 32 1PX 0.00031 33 1PY 0.00728 34 1PZ 0.00239 35 14 C 1S -0.00714 36 1PX 0.00032 37 1PY -0.00728 38 1PZ 0.00239 39 15 H 1S 0.01381 40 16 H 1S 0.01382 41 17 H 1S -0.15316 42 18 H 1S -0.15315 43 19 C 1S 0.01107 44 1PX 0.00701 45 1PY 0.00000 46 1PZ 0.01126 47 20 O 1S 0.00063 48 1PX -0.00026 49 1PY -0.00050 50 1PZ -0.00369 51 21 O 1S 0.00063 52 1PX -0.00026 53 1PY 0.00050 54 1PZ -0.00369 55 22 H 1S -0.00152 56 23 H 1S -0.02522 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11203 2 1PX 0.00380 0.98821 3 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4.021480 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.021482 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.814848 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.814848 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.866643 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866642 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 C 3.797010 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.396647 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.396647 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.869915 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867524 Mulliken charges: 1 1 C -0.127562 2 C -0.254878 3 C -0.254877 4 C -0.127562 5 C -0.163045 6 C -0.163045 7 H 0.133931 8 H 0.138375 9 H 0.138373 10 H 0.133931 11 H 0.140022 12 H 0.140022 13 C -0.021480 14 C -0.021482 15 H 0.185152 16 H 0.185152 17 H 0.133357 18 H 0.133358 19 C 0.202990 20 O -0.396647 21 O -0.396647 22 H 0.130085 23 H 0.132476 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006370 2 C 0.016854 3 C 0.016854 4 C 0.006369 5 C -0.023023 6 C -0.023023 13 C 0.163672 14 C 0.163669 19 C 0.465551 20 O -0.396647 21 O -0.396647 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7094 Y= 0.0000 Z= -0.9651 Tot= 1.1978 N-N= 3.607273169886D+02 E-N=-6.454677425779D+02 KE=-3.713609169987D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176865 -1.008460 2 O -1.071746 -1.115336 3 O -1.066925 -0.858715 4 O -0.975834 -0.928202 5 O -0.953994 -0.994819 6 O -0.948975 -0.985811 7 O -0.881860 -0.795643 8 O -0.810620 -0.722670 9 O -0.798771 -0.821168 10 O -0.760232 -0.786401 11 O -0.656945 -0.597408 12 O -0.633785 -0.622469 13 O -0.627014 -0.593537 14 O -0.588648 -0.651773 15 O -0.578642 -0.479474 16 O -0.574407 -0.507424 17 O -0.573374 -0.582834 18 O -0.534260 -0.496546 19 O -0.510704 -0.533132 20 O -0.503300 -0.436536 21 O -0.490193 -0.324363 22 O -0.485268 -0.506573 23 O -0.462854 -0.440251 24 O -0.462759 -0.485186 25 O -0.457232 -0.317051 26 O -0.428376 -0.446912 27 O -0.417009 -0.443574 28 O -0.412677 -0.450065 29 O -0.321350 -0.379977 30 O -0.316963 -0.255734 31 V 0.022880 -0.301517 32 V 0.032189 -0.251490 33 V 0.054580 -0.180186 34 V 0.076582 -0.141255 35 V 0.082435 -0.261575 36 V 0.104517 -0.126046 37 V 0.145732 -0.211859 38 V 0.152717 -0.222086 39 V 0.157019 -0.099338 40 V 0.169962 -0.200894 41 V 0.170992 -0.218040 42 V 0.179716 -0.268846 43 V 0.182635 -0.196443 44 V 0.187450 -0.243365 45 V 0.194274 -0.268779 46 V 0.204925 -0.217732 47 V 0.206470 -0.247367 48 V 0.212130 -0.215998 49 V 0.216763 -0.259482 50 V 0.217194 -0.243563 51 V 0.221946 -0.265443 52 V 0.228780 -0.257969 53 V 0.232440 -0.255521 54 V 0.236016 -0.236382 55 V 0.242284 -0.194119 56 V 0.242383 -0.226676 Total kinetic energy from orbitals=-3.713609169987D+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,0,1.55792,-1.420958,0.629267|C,0,2.359852,-0 .771538,-0.458953|C,0,2.359796,0.771514,-0.459013|C,0,1.557958,1.42096 1,0.62926|C,0,0.882642,0.730942,1.560129|C,0,0.882605,-0.730916,1.5601 2|H,0,1.561679,-2.509621,0.612209|H,0,3.407248,-1.134551,-0.3857|H,0,3 .407176,1.134606,-0.385938|H,0,1.56177,2.509624,0.612214|H,0,0.309782, 1.225378,2.341469|H,0,0.309691,-1.225333,2.341432|C,0,-1.188355,-0.672 731,-1.403085|C,0,-1.188361,0.672733,-1.403088|H,0,-0.733243,-1.449612 ,-1.976247|H,0,-0.73326,1.449617,-1.976254|H,0,1.986368,-1.136958,-1.4 38221|H,0,1.986145,1.136833,-1.438257|C,0,-2.50702,-0.000002,0.342593| O,0,-2.00215,-1.166868,-0.371961|O,0,-2.00216,1.166866,-0.371964|H,0,- 3.601614,-0.000007,0.273452|H,0,-2.075386,0.000001,1.35263||Version=EM 64W-G09RevD.01|State=1-A|HF=-0.0561796|RMSD=2.300e-009|Dipole=0.343315 3,-0.0000065,-0.3227921|PG=C01 [X(C9H12O2)]||@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 26 16:07:42 2018.