Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7228. 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-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Wr ite Up\Exercise 2\mhardst_endosinglepointenergy_attempt1.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 0.80463 -0.73184 1.52193 C 1.4785 -1.42026 0.58808 C 1.48541 1.42456 0.59284 C 0.8005 0.72889 1.5238 H 0.24383 -1.2295 2.30675 H 0.24064 1.2259 2.30975 C -1.08214 -0.67232 -1.3472 H -0.63 -1.4501 -1.92203 C -1.08307 0.67315 -1.34748 H -0.62799 1.45064 -1.91828 H 1.48641 2.51221 0.57464 H 1.48483 -2.51004 0.57262 C 2.29017 0.77161 -0.49397 H 1.92148 1.13838 -1.47781 H 3.34155 1.1333 -0.41497 C 2.28938 -0.77126 -0.4928 H 1.9334 -1.13873 -1.47357 H 3.33267 -1.13161 -0.40263 O -1.90868 -1.16727 -0.32533 O -1.90922 1.16666 -0.32546 C -2.43191 -0.00057 0.37409 H -3.52261 -0.0012 0.27728 H -2.028 0.0004 1.3935 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804625 -0.731843 1.521927 2 6 0 1.478497 -1.420259 0.588080 3 6 0 1.485413 1.424557 0.592841 4 6 0 0.800496 0.728888 1.523801 5 1 0 0.243828 -1.229503 2.306751 6 1 0 0.240637 1.225904 2.309748 7 6 0 -1.082144 -0.672315 -1.347195 8 1 0 -0.629998 -1.450104 -1.922033 9 6 0 -1.083070 0.673151 -1.347475 10 1 0 -0.627989 1.450643 -1.918284 11 1 0 1.486411 2.512212 0.574640 12 1 0 1.484834 -2.510038 0.572618 13 6 0 2.290172 0.771608 -0.493966 14 1 0 1.921482 1.138378 -1.477811 15 1 0 3.341548 1.133297 -0.414967 16 6 0 2.289379 -0.771256 -0.492804 17 1 0 1.933398 -1.138731 -1.473570 18 1 0 3.332674 -1.131609 -0.402632 19 8 0 -1.908679 -1.167270 -0.325327 20 8 0 -1.909224 1.166655 -0.325462 21 6 0 -2.431912 -0.000567 0.374090 22 1 0 -3.522605 -0.001200 0.277282 23 1 0 -2.028004 0.000402 1.393498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341674 0.000000 3 C 2.444736 2.844828 0.000000 4 C 1.460738 2.440101 1.348982 0.000000 5 H 1.085407 2.124765 3.394563 2.181326 0.000000 6 H 2.184380 3.390961 2.129953 1.085440 2.455411 7 C 3.434429 3.295693 3.840958 3.708143 3.926828 8 H 3.799329 3.278309 4.366146 4.320659 4.323754 9 C 3.710912 3.832801 3.305532 3.434407 4.328293 10 H 4.318643 4.354449 3.282209 3.795978 5.078796 11 H 3.447619 3.932502 1.087808 2.133455 4.306350 12 H 2.127404 1.089907 3.934647 3.444374 2.487385 13 C 2.920794 2.575640 1.501709 2.508454 4.004496 14 H 3.707226 3.318247 2.135335 3.230165 4.769098 15 H 3.696794 3.316280 2.132076 3.221694 4.752520 16 C 2.503036 1.499015 2.578096 2.921284 3.497396 17 H 3.226870 2.129928 3.322829 3.708868 4.141704 18 H 3.202307 2.121981 3.307163 3.685718 4.109904 19 O 3.311187 3.517283 4.368119 3.788709 3.400734 20 O 3.792376 4.359282 3.526096 3.309682 4.160018 21 C 3.511049 4.165647 4.174238 3.507478 3.522080 22 H 4.561568 5.207816 5.216570 4.558074 4.451235 23 H 2.928560 3.868142 3.874709 2.923710 2.740058 6 7 8 9 10 6 H 0.000000 7 C 4.327380 0.000000 8 H 5.082027 1.067628 0.000000 9 C 3.928488 1.345466 2.245797 0.000000 10 H 4.322184 2.244850 2.900750 1.066497 0.000000 11 H 2.493420 4.520192 5.139310 3.698500 3.436901 12 H 4.303825 3.694900 3.437915 4.518139 5.133771 13 C 3.502541 3.766355 3.937356 3.480939 3.317444 14 H 4.144696 3.509621 3.661642 3.043149 2.606018 15 H 4.128958 4.868094 4.971759 4.545168 4.256512 16 C 4.005033 3.479503 3.320586 3.766986 3.934446 17 H 4.771838 3.054015 2.620891 3.521065 3.669241 18 H 4.740840 4.538036 4.255912 4.862991 4.965086 19 O 4.158180 1.404405 2.065064 2.261320 3.321317 20 O 3.401433 2.260489 3.321579 1.403776 2.063806 21 C 3.520443 2.288218 3.258870 2.288462 3.258086 22 H 4.449572 3.007519 3.911967 3.007643 3.912437 23 H 2.736440 2.976340 3.879579 2.976311 3.877002 11 12 13 14 15 11 H 0.000000 12 H 5.022251 0.000000 13 C 2.194915 3.543356 0.000000 14 H 2.507840 4.207833 1.112836 0.000000 15 H 2.514411 4.206733 1.114653 1.773767 0.000000 16 C 3.544765 2.192209 1.542865 2.179975 2.177255 17 H 4.210029 2.503713 2.176306 2.277144 2.875002 18 H 4.200140 2.503136 2.171955 2.881027 2.264957 19 O 5.086764 3.758359 4.627962 4.616748 5.732846 20 O 3.761787 5.083724 4.221301 4.000377 5.251641 21 C 4.659134 4.655938 4.862906 4.866084 5.936421 22 H 5.612121 5.608559 5.914426 5.832416 6.991630 23 H 4.396684 4.395018 4.775345 5.013765 5.778069 16 17 18 19 20 16 C 0.000000 17 H 1.106193 0.000000 18 H 1.107452 1.762082 0.000000 19 O 4.220020 4.010091 5.242044 0.000000 20 O 4.627285 4.625873 5.724113 2.333925 0.000000 21 C 4.861693 4.874956 5.925623 1.457447 1.457732 22 H 5.913136 5.841869 6.981043 2.080292 2.080909 23 H 4.774242 5.020997 5.765796 2.081359 2.080644 21 22 23 21 C 0.000000 22 H 1.094981 0.000000 23 H 1.096511 1.865415 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 0.975391 -0.732989 1.389492 2 6 0 1.501413 -1.421253 0.364952 3 6 0 1.510414 1.423557 0.369789 4 6 0 0.972334 0.727742 1.392562 5 1 0 0.538239 -1.230779 2.249266 6 1 0 0.536785 1.224628 2.253714 7 6 0 -1.319865 -0.671245 -1.164580 8 1 0 -0.959332 -1.448957 -1.800984 9 6 0 -1.320137 0.674222 -1.164167 10 1 0 -0.955305 1.451787 -1.796390 11 1 0 1.509228 2.511220 0.352089 12 1 0 1.504807 -2.511028 0.348268 13 6 0 2.142949 0.770775 -0.825579 14 1 0 1.631222 1.138182 -1.742940 15 1 0 3.194480 1.131961 -0.904825 16 6 0 2.141553 -0.772089 -0.824944 17 1 0 1.642478 -1.138934 -1.741465 18 1 0 3.186400 -1.132947 -0.892228 19 8 0 -1.984244 -1.166326 -0.030627 20 8 0 -1.983614 1.167599 -0.029723 21 6 0 -2.396202 0.000272 0.739758 22 1 0 -3.489090 0.000168 0.807434 23 1 0 -1.844139 0.000571 1.687156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7527105 0.8343477 0.8048905 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.843222020203 -1.385148754592 2.625759937580 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.837259034101 -2.685779823299 0.689658602411 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.854268345207 2.690132050231 0.698799470774 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 1.837444635621 1.375233946024 2.631561519023 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 1.017125237265 -2.325834953545 4.250497373362 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 1.014376230135 2.314210769833 4.258901991750 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 -2.494184066614 -1.268468612936 -2.200737990956 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 -1.812874181242 -2.738131447092 -3.403366983323 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 -2.494697743016 1.274094133550 -2.199956957795 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 -1.805265739898 2.743479700067 -3.394684491538 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 2.852027924516 4.745517416449 0.665352544903 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 2.843672451991 -4.745154466321 0.658131414735 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 4.049587413586 1.456553639108 -1.560118011479 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 3.082562391820 2.150851934152 -3.293678457708 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 6.036691949142 2.139095656281 -1.709871208418 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 4.046948893182 -1.459036552089 -1.558917362859 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 3.103833917912 -2.152273353265 -3.290891467425 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 6.021422498957 -2.140959290275 -1.686066462949 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 -3.749678537622 -2.204036621599 -0.057877068865 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 -3.748487385976 2.206442078517 -0.056167428551 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 -4.528165780019 0.000513075138 1.397940801682 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 -6.593424104197 0.000316951794 1.525829562682 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 -3.484917701117 0.001078819765 3.188262112972 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 364.9989015328 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) = -0.553839636862E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-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 -- -1.17620 -1.07077 -1.06605 -0.97586 -0.95347 Alpha occ. eigenvalues -- -0.94770 -0.88137 -0.81034 -0.79819 -0.76010 Alpha occ. eigenvalues -- -0.65687 -0.63408 -0.62593 -0.58915 -0.57852 Alpha occ. eigenvalues -- -0.57382 -0.57246 -0.53392 -0.51015 -0.50269 Alpha occ. eigenvalues -- -0.48941 -0.48560 -0.46320 -0.46158 -0.45585 Alpha occ. eigenvalues -- -0.42832 -0.41764 -0.41131 -0.32024 -0.31591 Alpha virt. eigenvalues -- 0.02239 0.03339 0.05553 0.07754 0.08234 Alpha virt. eigenvalues -- 0.10527 0.14572 0.15269 0.15787 0.17084 Alpha virt. eigenvalues -- 0.17124 0.18099 0.18282 0.18851 0.19380 Alpha virt. eigenvalues -- 0.20558 0.20722 0.21150 0.21697 0.21706 Alpha virt. eigenvalues -- 0.22182 0.22884 0.23251 0.23603 0.24233 Alpha virt. eigenvalues -- 0.24285 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17620 -1.07077 -1.06605 -0.97586 -0.95347 1 1 C 1S 0.01672 0.34870 0.00272 -0.10842 0.40353 2 1PX -0.00398 0.05553 -0.00122 0.00139 -0.00712 3 1PY 0.00315 0.04219 -0.00325 -0.01843 0.06849 4 1PZ -0.00486 -0.10647 -0.00149 -0.00394 0.01271 5 2 C 1S 0.01234 0.36926 0.00509 -0.02959 0.07445 6 1PX -0.00403 0.00087 -0.00225 0.01875 -0.10651 7 1PY 0.00472 0.11715 -0.00055 -0.01179 0.03201 8 1PZ 0.00022 0.00251 -0.00030 -0.04731 0.20064 9 3 C 1S 0.01207 0.35649 -0.00853 -0.02659 0.06792 10 1PX -0.00400 -0.00050 0.00220 0.01832 -0.10360 11 1PY -0.00466 -0.11614 0.00057 0.01164 -0.03138 12 1PZ 0.00016 0.00095 0.00035 -0.04595 0.19437 13 4 C 1S 0.01659 0.34136 -0.00592 -0.10604 0.39590 14 1PX -0.00400 0.05476 0.00066 0.00153 -0.00682 15 1PY -0.00322 -0.04636 -0.00284 0.01998 -0.07333 16 1PZ -0.00480 -0.10314 0.00247 -0.00460 0.01410 17 5 H 1S 0.00760 0.10540 0.00213 -0.04962 0.17684 18 6 H 1S 0.00756 0.10270 -0.00307 -0.04855 0.17304 19 7 C 1S 0.30121 0.01396 0.15549 0.45492 0.10522 20 1PX -0.09138 0.01728 -0.07372 0.02929 0.00686 21 1PY 0.07662 0.00281 -0.11870 0.12539 0.03367 22 1PZ 0.15663 -0.00759 0.12547 -0.05737 -0.01139 23 8 H 1S 0.06501 0.01403 0.06367 0.18798 0.03833 24 9 C 1S 0.30170 0.01235 -0.15631 0.45515 0.10523 25 1PX -0.09143 0.01785 0.07329 0.02987 0.00689 26 1PY -0.07644 -0.00403 -0.11850 -0.12523 -0.03367 27 1PZ 0.15696 -0.00881 -0.12548 -0.05778 -0.01147 28 10 H 1S 0.06534 0.01331 -0.06422 0.18853 0.03838 29 11 H 1S 0.00402 0.11382 -0.00406 -0.00582 0.01432 30 12 H 1S 0.00410 0.11862 0.00295 -0.00704 0.01666 31 13 C 1S 0.00989 0.37270 -0.00522 0.06825 -0.37998 32 1PX -0.00333 -0.03728 0.00155 0.00113 -0.03752 33 1PY -0.00143 -0.05624 -0.00179 -0.01178 0.07200 34 1PZ 0.00167 0.06931 -0.00084 -0.02063 0.06734 35 14 H 1S 0.00589 0.14342 -0.00362 0.04275 -0.17844 36 15 H 1S 0.00296 0.14239 -0.00192 0.03014 -0.17988 37 16 C 1S 0.00999 0.38039 0.00149 0.06797 -0.38429 38 1PX -0.00334 -0.03795 -0.00118 0.00155 -0.03891 39 1PY 0.00139 0.05210 -0.00233 0.01203 -0.06990 40 1PZ 0.00170 0.07101 0.00019 -0.02123 0.06925 41 17 H 1S 0.00589 0.14757 0.00212 0.04276 -0.18240 42 18 H 1S 0.00304 0.14739 0.00050 0.03024 -0.18347 43 19 O 1S 0.47881 -0.02698 0.62789 -0.13943 -0.04639 44 1PX 0.03754 0.00636 0.03551 0.12691 0.03416 45 1PY 0.21703 -0.00868 0.09082 -0.05639 -0.01211 46 1PZ -0.05803 -0.00136 -0.05634 -0.22747 -0.04989 47 20 O 1S 0.47980 -0.03278 -0.62648 -0.14151 -0.04650 48 1PX 0.03766 0.00592 -0.03590 0.12722 0.03412 49 1PY -0.21709 0.00950 0.08997 0.05681 0.01213 50 1PZ -0.05867 -0.00078 0.05716 -0.22779 -0.04997 51 21 C 1S 0.32883 -0.01703 0.00106 -0.41171 -0.08952 52 1PX 0.09451 0.00141 0.00004 0.01472 0.01167 53 1PY 0.00013 -0.00113 -0.24585 -0.00054 -0.00004 54 1PZ -0.17189 0.01220 -0.00040 -0.02575 0.00533 55 22 H 1S 0.10092 -0.00756 0.00043 -0.18869 -0.04483 56 23 H 1S 0.10265 0.00344 0.00027 -0.18959 -0.02426 6 7 8 9 10 O O O O O Eigenvalues -- -0.94770 -0.88137 -0.81034 -0.79819 -0.76010 1 1 C 1S -0.25438 -0.01042 -0.07245 0.27201 -0.21368 2 1PX -0.04953 -0.01250 -0.00385 -0.00014 0.10901 3 1PY 0.18042 0.00320 0.04775 -0.17988 -0.23633 4 1PZ 0.09554 0.00840 0.00165 -0.00178 -0.21125 5 2 C 1S -0.46266 -0.01944 -0.02418 0.03710 0.36156 6 1PX 0.00953 -0.00163 0.02695 -0.14467 0.01069 7 1PY 0.00005 -0.00181 -0.00349 0.01251 -0.14295 8 1PZ -0.02210 -0.00702 -0.06716 0.27210 -0.02039 9 3 C 1S 0.47288 -0.02039 0.02335 -0.02993 0.36443 10 1PX -0.01209 -0.00160 -0.02743 0.14615 0.00643 11 1PY -0.00439 0.00179 -0.00397 0.01494 0.14312 12 1PZ 0.02281 -0.00678 0.06766 -0.27489 -0.01397 13 4 C 1S 0.26901 -0.01062 0.07509 -0.28384 -0.20783 14 1PX 0.05110 -0.01267 0.00356 0.00211 0.10857 15 1PY 0.17685 -0.00344 0.04644 -0.17316 0.24088 16 1PZ -0.09572 0.00853 -0.00033 -0.00532 -0.20911 17 5 H 1S -0.11018 0.00300 -0.04383 0.16881 -0.16037 18 6 H 1S 0.11596 0.00295 0.04544 -0.17644 -0.15562 19 7 C 1S -0.01027 0.20891 0.34852 0.08056 0.00136 20 1PX -0.00650 0.08178 0.00489 -0.00168 -0.00054 21 1PY 0.00786 0.21823 -0.25495 -0.05894 0.00689 22 1PZ 0.00242 -0.13859 -0.01381 0.00109 -0.00363 23 8 H 1S -0.01280 0.07503 0.26949 0.05699 -0.00074 24 9 C 1S 0.00954 0.20877 -0.34765 -0.08075 0.00189 25 1PX 0.00709 0.08194 -0.00589 0.00173 -0.00065 26 1PY 0.00782 -0.21821 -0.25581 -0.05904 -0.00651 27 1PZ -0.00265 -0.13891 0.01367 -0.00143 -0.00353 28 10 H 1S 0.01277 0.07509 -0.26987 -0.05692 -0.00049 29 11 H 1S 0.21628 -0.00840 0.00670 -0.00142 0.25242 30 12 H 1S -0.21280 -0.00791 -0.00725 0.00576 0.25036 31 13 C 1S 0.24227 0.00141 -0.07345 0.35039 -0.14360 32 1PX -0.03999 -0.00212 0.00053 0.01679 -0.09063 33 1PY 0.14287 -0.00282 -0.03946 0.19015 0.16366 34 1PZ 0.07476 -0.01100 0.01384 -0.03029 0.17121 35 14 H 1S 0.11136 0.00889 -0.05193 0.20061 -0.09186 36 15 H 1S 0.11009 -0.00045 -0.03989 0.20014 -0.09081 37 16 C 1S -0.23541 0.00207 0.07205 -0.34435 -0.13654 38 1PX 0.03868 -0.00216 -0.00029 -0.01825 -0.09133 39 1PY 0.14462 0.00242 -0.03970 0.19069 -0.16738 40 1PZ -0.07207 -0.01087 -0.01395 0.03235 0.17092 41 17 H 1S -0.10957 0.00912 0.05136 -0.19961 -0.08882 42 18 H 1S -0.10905 -0.00017 0.03956 -0.19917 -0.08658 43 19 O 1S 0.01439 -0.36337 -0.13415 -0.03211 -0.00827 44 1PX -0.00671 -0.07513 0.19105 0.04980 -0.01289 45 1PY 0.00343 0.17183 -0.06279 -0.01516 0.01115 46 1PZ 0.00535 0.13940 -0.33751 -0.08203 0.00439 47 20 O 1S -0.01523 -0.36296 0.13413 0.03215 -0.00847 48 1PX 0.00640 -0.07522 -0.19076 -0.05037 -0.01244 49 1PY 0.00313 -0.17207 -0.06350 -0.01561 -0.01103 50 1PZ -0.00426 0.13947 0.33678 0.08243 0.00371 51 21 C 1S 0.00105 0.48417 -0.00064 0.00045 0.02044 52 1PX 0.00004 -0.06120 0.00036 -0.00031 -0.02010 53 1PY -0.00923 0.00022 0.28879 0.07105 -0.00028 54 1PZ 0.00038 0.11318 -0.00015 -0.00024 -0.01321 55 22 H 1S 0.00046 0.25398 -0.00051 0.00037 0.02047 56 23 H 1S 0.00082 0.25217 -0.00018 -0.00026 -0.01451 11 12 13 14 15 O O O O O Eigenvalues -- -0.65687 -0.63408 -0.62593 -0.58915 -0.57852 1 1 C 1S -0.00118 0.01425 -0.04341 -0.23525 0.01069 2 1PX 0.03409 -0.13459 0.06505 0.08467 -0.04659 3 1PY 0.03023 -0.15213 0.11953 0.10839 -0.00426 4 1PZ -0.03789 0.20725 -0.20372 -0.16969 -0.01896 5 2 C 1S -0.00372 0.02301 -0.01091 0.24058 -0.00312 6 1PX 0.01877 -0.02060 -0.01423 0.03785 -0.08399 7 1PY 0.05485 -0.26716 0.22074 -0.20457 -0.00532 8 1PZ 0.00749 -0.00196 -0.03594 -0.08111 -0.03124 9 3 C 1S -0.00347 0.02622 -0.01584 -0.24008 0.00048 10 1PX 0.01848 -0.01872 -0.01553 -0.04219 -0.08233 11 1PY -0.05449 0.26683 -0.22112 -0.19935 0.01017 12 1PZ 0.00721 -0.00356 -0.03363 0.07684 -0.03121 13 4 C 1S -0.00130 0.01141 -0.03925 0.23634 0.00637 14 1PX 0.03403 -0.13358 0.06355 -0.09114 -0.04399 15 1PY -0.02992 0.14882 -0.11592 0.11546 0.00228 16 1PZ -0.03789 0.20484 -0.20012 0.17439 -0.02208 17 5 H 1S -0.03948 0.19711 -0.17436 -0.26699 0.00680 18 6 H 1S -0.03943 0.19324 -0.16903 0.27422 0.00149 19 7 C 1S -0.09670 -0.01756 0.00471 -0.01836 0.00022 20 1PX -0.13599 0.08937 0.15708 -0.01820 0.15252 21 1PY 0.28846 0.02530 -0.02548 0.01312 0.19639 22 1PZ 0.22447 0.11179 0.07360 0.02720 -0.22610 23 8 H 1S -0.29839 -0.04181 0.01970 -0.03358 0.03226 24 9 C 1S -0.09643 -0.01737 0.00506 0.01715 0.00172 25 1PX -0.13698 0.08972 0.15791 0.01752 0.15375 26 1PY -0.28851 -0.02521 0.02577 0.01128 -0.19508 27 1PZ 0.22444 0.11115 0.07257 -0.02766 -0.22842 28 10 H 1S -0.29869 -0.04095 0.02118 0.03249 0.03490 29 11 H 1S -0.03742 0.18610 -0.15126 -0.26039 0.00744 30 12 H 1S -0.03773 0.18457 -0.14848 0.26382 0.00205 31 13 C 1S 0.00965 0.00455 -0.00680 0.18578 -0.00702 32 1PX 0.02450 0.05704 -0.10844 0.08871 -0.21764 33 1PY -0.03031 0.12041 -0.09480 0.06292 0.00479 34 1PZ 0.04771 -0.15116 0.11729 -0.18823 -0.13144 35 14 H 1S -0.04378 0.09565 -0.05500 0.18202 0.14615 36 15 H 1S 0.01035 0.07269 -0.09838 0.16757 -0.13763 37 16 C 1S 0.00960 0.00544 -0.00868 -0.18320 -0.00298 38 1PX 0.02456 0.05832 -0.11070 -0.10118 -0.21783 39 1PY 0.03043 -0.12104 0.09580 0.06143 -0.00606 40 1PZ 0.04791 -0.15422 0.12096 0.17943 -0.13673 41 17 H 1S -0.04369 0.09832 -0.05855 -0.17304 0.15055 42 18 H 1S 0.01063 0.07343 -0.10053 -0.17273 -0.13643 43 19 O 1S -0.18614 -0.03330 0.01059 0.00832 0.14486 44 1PX 0.01282 0.23531 0.26892 0.01062 -0.19636 45 1PY 0.32715 0.04384 -0.02589 -0.01001 -0.00129 46 1PZ -0.04096 0.10273 0.15285 -0.03496 0.33473 47 20 O 1S -0.18619 -0.03349 0.01029 -0.00849 0.14459 48 1PX 0.01320 0.23494 0.26844 -0.01471 -0.19753 49 1PY -0.32710 -0.04422 0.02537 -0.01230 0.00005 50 1PZ -0.04294 0.10324 0.15432 0.03486 0.33717 51 21 C 1S -0.11684 -0.01684 0.01700 -0.00089 -0.13893 52 1PX 0.14222 0.35847 0.38112 -0.00146 0.13012 53 1PY -0.00058 0.00022 0.00056 0.03715 0.00140 54 1PZ -0.28909 0.15243 0.23763 -0.00327 -0.28593 55 22 H 1S -0.17033 -0.23566 -0.22944 0.00034 -0.18206 56 23 H 1S -0.18269 0.20104 0.25907 -0.00262 -0.20230 16 17 18 19 20 O O O O O Eigenvalues -- -0.57382 -0.57246 -0.53392 -0.51015 -0.50269 1 1 C 1S 0.02320 -0.00386 -0.00709 0.03149 0.00998 2 1PX 0.00311 0.09877 0.09773 0.14560 0.02202 3 1PY -0.01014 -0.00262 -0.34446 0.02626 0.03254 4 1PZ 0.01727 0.05113 -0.19252 -0.28175 -0.01747 5 2 C 1S -0.01794 0.00161 -0.02342 0.07340 -0.00518 6 1PX 0.01683 0.15072 -0.19039 -0.00812 0.00434 7 1PY 0.02764 -0.00627 0.03194 0.46096 -0.00113 8 1PZ 0.01315 0.08007 0.36457 0.02716 0.01614 9 3 C 1S 0.01764 -0.00303 -0.02268 -0.07458 -0.00528 10 1PX -0.00666 0.14820 -0.19027 0.00981 0.00369 11 1PY 0.02754 -0.00207 -0.03051 0.46490 0.00113 12 1PZ -0.00715 0.07972 0.36273 -0.02853 0.01583 13 4 C 1S -0.02324 0.00256 -0.00583 -0.03161 0.01016 14 1PX 0.00401 0.09506 0.09681 -0.15000 0.02170 15 1PY -0.01042 0.00548 0.34638 0.02144 -0.03230 16 1PZ -0.01420 0.05534 -0.18727 0.28329 -0.01746 17 5 H 1S 0.02298 -0.00088 -0.03253 -0.19834 -0.02494 18 6 H 1S -0.02345 0.00675 -0.02810 0.19906 -0.02463 19 7 C 1S -0.18795 0.03713 0.00079 0.00670 -0.04036 20 1PX -0.16451 0.08640 0.00859 -0.00064 0.04666 21 1PY 0.13356 0.10631 -0.00621 -0.00169 -0.42411 22 1PZ 0.27911 -0.16573 0.00787 -0.00202 -0.08333 23 8 H 1S -0.32892 0.04468 0.00195 0.00322 0.26155 24 9 C 1S 0.18940 0.02584 0.00066 -0.00670 -0.04181 25 1PX 0.16852 0.07670 0.00859 0.00017 0.04852 26 1PY 0.12900 -0.11402 0.00613 -0.00240 0.42425 27 1PZ -0.28596 -0.14872 0.00804 0.00182 -0.08406 28 10 H 1S 0.33057 0.02488 0.00180 -0.00362 0.26187 29 11 H 1S 0.02937 -0.00403 -0.04201 0.30755 -0.00111 30 12 H 1S -0.02960 0.00456 -0.04396 -0.30546 -0.00104 31 13 C 1S -0.02859 0.00092 0.00116 -0.04483 -0.01482 32 1PX -0.01562 0.39837 0.13061 0.08356 0.04102 33 1PY -0.01097 0.00154 -0.29110 0.01204 0.04196 34 1PZ 0.01010 0.20967 -0.23903 -0.16818 -0.01556 35 14 H 1S -0.00847 -0.24596 0.03122 0.05533 0.00527 36 15 H 1S -0.02648 0.25192 0.03449 0.04805 0.03225 37 16 C 1S 0.02793 -0.00554 0.00213 0.04457 -0.01495 38 1PX 0.04265 0.39905 0.13291 -0.08161 0.04219 39 1PY -0.01123 0.00038 0.29064 0.01028 -0.04201 40 1PZ 0.00427 0.21760 -0.24095 0.16636 -0.01445 41 17 H 1S -0.00805 -0.25242 0.03350 -0.05555 0.00417 42 18 H 1S 0.04333 0.25032 0.03470 -0.04507 0.03287 43 19 O 1S 0.08291 0.09901 -0.00267 -0.00555 -0.14010 44 1PX 0.16949 -0.08117 0.01648 -0.00858 0.00715 45 1PY -0.12232 -0.04816 0.00019 0.01680 0.34005 46 1PZ -0.31830 0.21781 0.00351 -0.00176 -0.00355 47 20 O 1S -0.07826 0.10392 -0.00262 0.00580 -0.13721 48 1PX -0.17353 -0.07035 0.01669 0.00791 0.00700 49 1PY -0.12065 0.05517 -0.00007 0.01725 -0.33206 50 1PZ 0.32718 0.19885 0.00346 0.00155 -0.00255 51 21 C 1S -0.00146 -0.06533 0.00805 -0.00020 0.07285 52 1PX 0.00244 0.12669 -0.00088 -0.00015 0.19114 53 1PY 0.37136 -0.01110 -0.00010 -0.01141 -0.00173 54 1PZ -0.00182 -0.06247 0.00748 0.00008 -0.35574 55 22 H 1S -0.00262 -0.12829 0.00592 0.00000 -0.12826 56 23 H 1S -0.00113 -0.03286 0.00116 0.00006 -0.12718 21 22 23 24 25 O O O O O Eigenvalues -- -0.48941 -0.48560 -0.46320 -0.46158 -0.45585 1 1 C 1S -0.00103 0.06323 -0.00184 -0.00089 -0.00415 2 1PX -0.00254 0.10530 -0.08879 -0.03407 0.02702 3 1PY -0.00072 0.25992 0.00140 -0.01489 0.00270 4 1PZ 0.01006 -0.21464 -0.05813 0.02222 0.01581 5 2 C 1S -0.00132 -0.01741 0.00281 -0.00491 -0.00171 6 1PX 0.00944 -0.05191 -0.19742 -0.01213 0.07726 7 1PY -0.01066 -0.03407 0.00730 -0.00349 0.00285 8 1PZ 0.00022 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0.28801 0.01129 -0.26424 -0.00591 0.21590 35 14 H 1S 0.04718 0.00732 -0.04923 -0.00143 0.40292 36 15 H 1S 0.04836 0.00787 -0.04407 -0.01153 -0.37547 37 16 C 1S -0.25178 -0.00223 0.09664 0.00128 -0.01629 38 1PX 0.16247 -0.00429 -0.14632 0.00948 0.37022 39 1PY -0.20476 0.00040 -0.10485 0.00058 0.01233 40 1PZ -0.28437 0.00956 0.26294 -0.00648 0.21220 41 17 H 1S -0.04190 0.00682 0.04465 -0.00154 0.38171 42 18 H 1S -0.05345 0.00723 0.05021 -0.01103 -0.35353 43 19 O 1S -0.00111 -0.03093 -0.00051 0.00183 -0.00057 44 1PX -0.00069 -0.04097 -0.00059 -0.06592 0.00843 45 1PY 0.00540 -0.00925 -0.00199 -0.00107 -0.00923 46 1PZ 0.00226 0.05801 0.00133 -0.04150 -0.01243 47 20 O 1S 0.00104 -0.03092 0.00029 0.00180 -0.00087 48 1PX 0.00072 -0.04113 0.00008 -0.06549 0.00840 49 1PY 0.00554 0.00913 -0.00203 0.00140 0.01015 50 1PZ -0.00226 0.05826 -0.00086 -0.04207 -0.01215 51 21 C 1S -0.00035 -0.50570 -0.00202 0.04877 0.01394 52 1PX -0.00002 0.23883 0.00137 0.57300 -0.00377 53 1PY 0.00536 -0.00022 -0.00047 0.00050 0.00026 54 1PZ -0.00044 -0.30796 -0.00090 0.34440 -0.00979 55 22 H 1S 0.00025 0.57811 0.00265 0.46404 -0.01129 56 23 H 1S 0.00057 0.48101 0.00149 -0.56608 0.00126 46 47 48 49 50 V V V V V Eigenvalues -- 0.20558 0.20722 0.21150 0.21697 0.21706 1 1 C 1S -0.01025 -0.02086 -0.08806 -0.04978 -0.15899 2 1PX 0.00556 -0.00249 -0.19289 0.03000 0.02399 3 1PY -0.00531 0.01088 0.07092 0.01455 0.08275 4 1PZ 0.00057 -0.00284 0.37995 0.01974 -0.05648 5 2 C 1S 0.00765 0.00221 0.33257 0.01532 -0.12185 6 1PX -0.00363 0.01534 -0.06622 -0.07042 -0.00471 7 1PY 0.00334 0.03728 0.20199 0.03487 0.30536 8 1PZ -0.00954 -0.00126 0.12893 -0.01683 0.02881 9 3 C 1S -0.00866 0.00781 0.37040 -0.03317 -0.05742 10 1PX 0.00446 0.01476 -0.08086 0.06428 -0.02906 11 1PY 0.00264 -0.03808 -0.21266 -0.02288 -0.31092 12 1PZ 0.00878 -0.00039 0.15148 0.02222 0.05091 13 4 C 1S 0.00996 -0.02580 -0.13306 0.01314 -0.21979 14 1PX -0.00487 -0.00348 -0.20595 -0.02367 0.01680 15 1PY -0.00527 -0.01223 -0.08134 -0.00434 -0.11364 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22 H 1S -0.00210 -0.03042 0.00054 0.00025 0.00216 56 23 H 1S -0.00150 -0.02880 0.01346 -0.00303 -0.03122 51 52 53 54 55 V V V V V Eigenvalues -- 0.22182 0.22884 0.23251 0.23603 0.24233 1 1 C 1S 0.37934 0.09052 -0.27196 0.08726 -0.12201 2 1PX 0.05514 -0.03767 0.02230 -0.08521 0.18900 3 1PY -0.12892 -0.08485 -0.04310 0.16512 0.26726 4 1PZ -0.09871 0.07541 -0.04093 0.16976 -0.36930 5 2 C 1S -0.28849 -0.22056 -0.06880 0.24547 -0.04068 6 1PX 0.08679 -0.01469 -0.07478 -0.04645 -0.04121 7 1PY -0.10833 0.26210 0.22175 -0.21230 -0.26372 8 1PZ -0.18647 0.02749 0.13987 0.08304 0.07485 9 3 C 1S 0.28705 -0.16982 0.02510 -0.28116 0.17332 10 1PX -0.07631 -0.04350 0.08181 0.05853 -0.08778 11 1PY 0.00564 -0.27109 0.18362 -0.24900 -0.24367 12 1PZ 0.15621 0.08613 -0.15439 -0.10052 0.16585 13 4 C 1S -0.33450 0.00816 0.32479 -0.04484 -0.20286 14 1PX -0.03370 -0.04390 -0.03401 0.07382 -0.15984 15 1PY -0.10964 0.04478 0.00087 0.20169 0.01498 16 1PZ 0.05327 0.08541 0.06918 -0.14722 0.30823 17 5 H 1S -0.25747 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-0.07050 37 16 C 1S 0.23839 0.21118 0.27844 0.24930 0.18521 38 1PX 0.08479 0.05171 0.09036 0.08467 -0.02289 39 1PY -0.00778 -0.15403 -0.12741 0.04105 -0.02570 40 1PZ -0.03130 -0.08206 -0.12734 -0.12551 0.05254 41 17 H 1S -0.14901 -0.19722 -0.25344 -0.18649 -0.08382 42 18 H 1S -0.23857 -0.20601 -0.28136 -0.20808 -0.09112 43 19 O 1S -0.00080 0.00033 -0.00064 -0.00066 0.00042 44 1PX 0.00051 0.00262 -0.00035 0.00080 -0.00039 45 1PY -0.00229 -0.00147 -0.00088 -0.00182 -0.00004 46 1PZ -0.00094 -0.00400 -0.00175 -0.00053 -0.00267 47 20 O 1S 0.00075 0.00006 0.00056 0.00059 0.00036 48 1PX 0.00003 0.00259 0.00087 -0.00058 0.00034 49 1PY -0.00179 0.00199 -0.00069 -0.00181 0.00065 50 1PZ 0.00039 -0.00444 0.00172 0.00082 -0.00231 51 21 C 1S -0.00026 -0.00190 -0.00139 -0.00111 0.00691 52 1PX -0.00029 -0.00257 -0.00098 -0.00072 0.00404 53 1PY -0.00290 0.00027 -0.00093 -0.00247 0.00088 54 1PZ -0.00089 -0.00705 -0.00195 -0.00137 0.00723 55 22 H 1S -0.00002 -0.00026 0.00012 0.00013 -0.00088 56 23 H 1S 0.00127 0.01071 0.00372 0.00276 -0.01577 56 V Eigenvalues -- 0.24285 1 1 C 1S -0.31977 2 1PX -0.08261 3 1PY 0.14215 4 1PZ 0.16313 5 2 C 1S 0.20346 6 1PX -0.12976 7 1PY 0.12997 8 1PZ 0.24933 9 3 C 1S 0.04550 10 1PX -0.08594 11 1PY 0.16376 12 1PZ 0.16230 13 4 C 1S -0.23935 14 1PX 0.12819 15 1PY -0.28728 16 1PZ -0.25415 17 5 H 1S 0.12791 18 6 H 1S 0.46967 19 7 C 1S -0.00812 20 1PX 0.00007 21 1PY 0.00893 22 1PZ 0.00319 23 8 H 1S 0.01672 24 9 C 1S -0.00772 25 1PX 0.00031 26 1PY -0.00718 27 1PZ 0.00198 28 10 H 1S 0.01395 29 11 H 1S -0.15769 30 12 H 1S -0.02374 31 13 C 1S 0.18603 32 1PX -0.00668 33 1PY 0.07576 34 1PZ 0.01894 35 14 H 1S -0.10583 36 15 H 1S -0.11020 37 16 C 1S 0.14971 38 1PX 0.05463 39 1PY -0.12677 40 1PZ -0.09727 41 17 H 1S -0.14735 42 18 H 1S -0.14978 43 19 O 1S 0.00059 44 1PX 0.00014 45 1PY -0.00082 46 1PZ -0.00409 47 20 O 1S 0.00070 48 1PX -0.00027 49 1PY 0.00031 50 1PZ -0.00408 51 21 C 1S 0.01153 52 1PX 0.00676 53 1PY -0.00062 54 1PZ 0.01210 55 22 H 1S -0.00146 56 23 H 1S 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0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.254702 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867266 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861560 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.255335 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867368 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861728 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 6.397499 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.397532 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.795987 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871425 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867712 Mulliken charges: 1 1 C -0.162089 2 C -0.127324 3 C -0.127481 4 C -0.161429 5 H 0.139735 6 H 0.139461 7 C -0.019952 8 H 0.184698 9 C -0.019895 10 H 0.184484 11 H 0.133841 12 H 0.134068 13 C -0.254702 14 H 0.132734 15 H 0.138440 16 C -0.255335 17 H 0.132632 18 H 0.138272 19 O -0.397499 20 O -0.397532 21 C 0.204013 22 H 0.128575 23 H 0.132288 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022355 2 C 0.006744 3 C 0.006360 4 C -0.021968 7 C 0.164746 9 C 0.164589 13 C 0.016471 16 C 0.015568 19 O -0.397499 20 O -0.397532 21 C 0.464876 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7544 Y= -0.0032 Z= -0.9432 Tot= 1.2078 N-N= 3.649989015328D+02 E-N=-6.539539714871D+02 KE=-3.722118621216D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176202 -1.010690 2 O -1.070774 -1.115776 3 O -1.066052 -0.860335 4 O -0.975859 -0.933394 5 O -0.953472 -0.993308 6 O -0.947705 -0.986386 7 O -0.881368 -0.797449 8 O -0.810339 -0.728349 9 O -0.798191 -0.818711 10 O -0.760097 -0.787744 11 O -0.656866 -0.600742 12 O -0.634082 -0.620087 13 O -0.625934 -0.598402 14 O -0.589149 -0.653089 15 O -0.578518 -0.496809 16 O -0.573822 -0.509716 17 O -0.572460 -0.566536 18 O -0.533920 -0.497818 19 O -0.510147 -0.534172 20 O -0.502691 -0.439100 21 O -0.489408 -0.326064 22 O -0.485596 -0.507577 23 O -0.463199 -0.476574 24 O -0.461577 -0.441765 25 O -0.455852 -0.327915 26 O -0.428317 -0.448131 27 O -0.417642 -0.445685 28 O -0.411312 -0.449781 29 O -0.320242 -0.380774 30 O -0.315914 -0.257717 31 V 0.022393 -0.303520 32 V 0.033388 -0.253585 33 V 0.055533 -0.181414 34 V 0.077543 -0.142595 35 V 0.082335 -0.263448 36 V 0.105270 -0.127825 37 V 0.145723 -0.212894 38 V 0.152691 -0.223311 39 V 0.157872 -0.100847 40 V 0.170839 -0.203528 41 V 0.171240 -0.219360 42 V 0.180995 -0.269191 43 V 0.182817 -0.197763 44 V 0.188505 -0.244288 45 V 0.193801 -0.269772 46 V 0.205575 -0.219319 47 V 0.207216 -0.249194 48 V 0.211500 -0.215187 49 V 0.216966 -0.244671 50 V 0.217057 -0.263584 51 V 0.221820 -0.264818 52 V 0.228841 -0.258071 53 V 0.232507 -0.255921 54 V 0.236028 -0.237297 55 V 0.242328 -0.207902 56 V 0.242845 -0.219613 Total kinetic energy from orbitals=-3.722118621216D+01 1|1| IMPERIAL COLLEGE-CHWS-149|SP|RPM6|ZDO|C9H12O2|MH4815|10-Feb-2018| 0||# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||T itle Card Required||0,1|C,0,0.804625,-0.731843,1.521927|C,0,1.478497,- 1.420259,0.58808|C,0,1.485413,1.424557,0.592841|C,0,0.800496,0.728888, 1.523801|H,0,0.243828,-1.229503,2.306751|H,0,0.240637,1.225904,2.30974 8|C,0,-1.082144,-0.672315,-1.347195|H,0,-0.629998,-1.450104,-1.922033| C,0,-1.08307,0.673151,-1.347475|H,0,-0.627989,1.450643,-1.918284|H,0,1 .486411,2.512212,0.57464|H,0,1.484834,-2.510038,0.572618|C,0,2.290172, 0.771608,-0.493966|H,0,1.921482,1.138378,-1.477811|H,0,3.341548,1.1332 97,-0.414967|C,0,2.289379,-0.771256,-0.492804|H,0,1.933398,-1.138731,- 1.47357|H,0,3.332674,-1.131609,-0.402632|O,0,-1.908679,-1.16727,-0.325 327|O,0,-1.909224,1.166655,-0.325462|C,0,-2.431912,-0.000567,0.37409|H ,0,-3.522605,-0.0012,0.277282|H,0,-2.028004,0.000402,1.393498||Version =EM64W-G09RevD.01|State=1-A|HF=-0.055384|RMSD=6.101e-009|Dipole=0.3490 547,-0.001274,-0.3224177|PG=C01 [X(C9H12O2)]||@ BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 13:27:38 2018.