Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8420. 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 12-Dec-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\py714\Desktop\Transition structures\Exercise 2 REAL\tr y 5 CORRECT EXO\TS MOs.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 2.10971 -0.70372 -0.72672 C 2.10957 0.70404 -0.7266 C 1.1939 1.36452 0.07836 C 0.79232 0.77891 1.41679 C 0.79225 -0.77927 1.41659 C 1.19415 -1.36454 0.07812 H 2.64946 -1.24412 -1.50198 H 2.64919 1.24467 -1.5018 H 1.0884 2.44469 -0.01206 H 1.50769 1.1416 2.16797 H 1.50729 -1.14222 2.16794 H 1.08887 -2.44471 -0.01255 H -0.18122 -1.18372 1.7149 H -0.18101 1.18336 1.71558 C -0.7585 -0.69452 -0.97108 C -0.75851 0.6947 -0.97091 C -2.40404 -0.00006 0.41871 H -0.5062 -1.34444 -1.79234 H -0.50625 1.34478 -1.79205 H -2.19976 -0.00019 1.49822 H -3.48747 -0.00004 0.24043 O -1.81588 1.14792 -0.1856 O -1.81588 -1.14792 -0.18588 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109710 -0.703719 -0.726716 2 6 0 2.109572 0.704036 -0.726599 3 6 0 1.193898 1.364519 0.078364 4 6 0 0.792323 0.778910 1.416794 5 6 0 0.792251 -0.779267 1.416593 6 6 0 1.194154 -1.364537 0.078116 7 1 0 2.649459 -1.244115 -1.501982 8 1 0 2.649185 1.244665 -1.501798 9 1 0 1.088402 2.444689 -0.012060 10 1 0 1.507687 1.141595 2.167972 11 1 0 1.507293 -1.142223 2.167944 12 1 0 1.088871 -2.444709 -0.012547 13 1 0 -0.181221 -1.183722 1.714900 14 1 0 -0.181007 1.183359 1.715583 15 6 0 -0.758501 -0.694523 -0.971080 16 6 0 -0.758508 0.694698 -0.970914 17 6 0 -2.404044 -0.000064 0.418707 18 1 0 -0.506198 -1.344442 -1.792337 19 1 0 -0.506247 1.344783 -1.792050 20 1 0 -2.199757 -0.000191 1.498217 21 1 0 -3.487470 -0.000043 0.240425 22 8 0 -1.815883 1.147923 -0.185603 23 8 0 -1.815883 -1.147919 -0.185879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400932 1.386601 0.000000 4 C 2.920331 2.516920 1.515122 0.000000 5 C 2.516978 2.920410 2.558905 1.558177 0.000000 6 C 1.386607 2.400948 2.729056 2.558885 1.515120 7 H 1.088299 2.165176 3.379515 4.007597 3.490471 8 H 2.165176 1.088299 2.151543 3.490422 4.007681 9 H 3.386189 2.140847 1.089070 2.214522 3.538735 10 H 3.485231 2.988689 2.124764 1.098888 2.183147 11 H 2.989021 3.485655 3.278463 2.183154 1.098886 12 H 2.140840 3.386192 3.811760 3.538739 2.214525 13 H 3.382345 3.843472 3.326069 2.211013 1.095545 14 H 3.843601 3.382419 2.145616 1.095548 2.211001 15 C 2.878616 3.200247 3.025368 3.205932 2.848332 16 C 3.200293 2.878482 2.315499 2.848389 3.205872 17 C 4.709681 4.709587 3.863044 3.437985 3.437912 18 H 2.896385 3.489171 3.705175 4.061195 3.507510 19 H 3.489202 2.896248 2.527713 3.507588 4.061167 20 H 4.900692 4.900618 3.923686 3.092923 3.092852 21 H 5.723543 5.723438 4.878883 4.506356 4.506282 22 O 4.373976 3.987344 3.029088 3.083275 3.617106 23 O 3.987493 4.373936 3.929498 3.617177 3.083210 6 7 8 9 10 6 C 0.000000 7 H 2.151540 0.000000 8 H 3.379523 2.488780 0.000000 9 H 3.811760 4.273645 2.468891 0.000000 10 H 3.278185 4.523695 3.844587 2.574178 0.000000 11 H 2.124820 3.844903 4.524175 4.218273 2.283818 12 H 1.089071 2.468862 4.273632 4.889398 4.218015 13 H 2.145556 4.285409 4.924978 4.214226 2.909430 14 H 3.326280 4.925129 4.285474 2.487389 1.748739 15 C 2.315727 3.492578 3.956569 3.766354 4.284925 16 C 3.025525 3.956674 3.492374 2.718997 3.897174 17 C 3.863265 5.547486 5.547325 4.284805 4.434518 18 H 2.527884 3.170574 4.091984 4.479916 5.091185 19 H 3.705307 4.092067 3.170335 2.630791 4.447358 20 H 3.923870 5.836389 5.836265 4.366963 3.936672 21 H 4.879118 6.499661 6.499475 5.194138 5.474520 22 O 3.929672 5.233926 4.656024 3.185371 4.072527 23 O 3.029346 4.656250 5.233826 4.622977 4.672109 11 12 13 14 15 11 H 0.000000 12 H 2.574119 0.000000 13 H 1.748728 2.487427 0.000000 14 H 2.909178 4.214487 2.367081 0.000000 15 C 3.897144 2.719323 2.790530 3.328378 0.000000 16 C 4.284923 3.766584 3.327960 2.790979 1.389221 17 C 4.434288 4.285175 2.832332 2.832714 2.263094 18 H 4.447343 2.631062 3.525926 4.336015 1.077272 19 H 5.091276 4.480098 4.335629 3.526376 2.212779 20 H 3.936368 4.367282 2.349933 2.350189 2.942234 21 H 5.474264 5.194544 3.808734 3.809098 3.065505 22 O 4.671986 4.623262 3.423536 2.507705 2.264870 23 O 4.072347 3.185797 2.507262 3.423921 1.392898 16 17 18 19 20 16 C 0.000000 17 C 2.263080 0.000000 18 H 2.212801 3.209032 0.000000 19 H 1.077270 3.209002 2.689225 0.000000 20 H 2.942223 1.098670 3.937372 3.937358 0.000000 21 H 3.065492 1.097997 3.850651 3.850611 1.800068 22 O 1.392899 1.424429 3.241721 2.081964 2.073831 23 O 2.264853 1.424440 2.081971 3.241681 2.073841 21 22 23 21 H 0.000000 22 O 2.072083 0.000000 23 O 2.072090 2.295842 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 2.109710 -0.703719 -0.726716 2 6 0 2.109572 0.704036 -0.726599 3 6 0 1.193898 1.364519 0.078364 4 6 0 0.792323 0.778910 1.416794 5 6 0 0.792251 -0.779267 1.416593 6 6 0 1.194154 -1.364537 0.078116 7 1 0 2.649459 -1.244115 -1.501982 8 1 0 2.649185 1.244665 -1.501798 9 1 0 1.088402 2.444689 -0.012060 10 1 0 1.507687 1.141595 2.167972 11 1 0 1.507293 -1.142223 2.167944 12 1 0 1.088871 -2.444709 -0.012547 13 1 0 -0.181221 -1.183722 1.714900 14 1 0 -0.181007 1.183359 1.715583 15 6 0 -0.758501 -0.694523 -0.971080 16 6 0 -0.758508 0.694698 -0.970914 17 6 0 -2.404044 -0.000064 0.418707 18 1 0 -0.506198 -1.344442 -1.792337 19 1 0 -0.506247 1.344783 -1.792050 20 1 0 -2.199757 -0.000191 1.498217 21 1 0 -3.487470 -0.000043 0.240425 22 8 0 -1.815883 1.147923 -0.185603 23 8 0 -1.815883 -1.147919 -0.185879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100584 1.0127528 0.9486932 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.986774298390 -1.329835626043 -1.373294239432 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 3.986513205045 1.330435786127 -1.373073141474 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 2.256139972062 2.578567569173 0.148086475632 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 1.497273329679 1.471926849465 2.677352623670 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.497137613782 -1.472600947112 2.676972788717 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 2.256624345122 -2.578600872078 0.147617823551 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 5.006752208326 -2.351035950056 -2.838334659569 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 5.006233873301 2.352076654887 -2.837986949961 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 2.056781185211 4.619793022816 -0.022790120208 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 2.849115294845 2.157302330079 4.096873320719 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 2.848371247513 -2.158488227363 4.096820408387 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 2.057668547411 -4.619830151759 -0.023710416835 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -0.342457774859 -2.236910345343 3.240691322240 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -0.342053896633 2.236224479061 3.241982005189 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -1.433358984973 -1.312458338451 -1.835075276168 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -1.433372520098 1.312788889601 -1.834761581630 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 -4.542984748347 -0.000121381627 0.791241536877 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 -0.956575268823 -2.540627201246 -3.387026090883 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 -0.956668459770 2.541271558453 -3.386483739483 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -4.156938265810 -0.000361331695 2.831219794588 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -6.590363173600 -0.000081936835 0.454337382454 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 O22 Shell 22 SP 6 bf 49 - 52 -3.431521790029 2.169259782480 -0.350738862487 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 O23 Shell 23 SP 6 bf 53 - 56 -3.431521282607 -2.169252841897 -0.351260426900 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 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 378.8731371654 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) = -0.169318825311E-02 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 1.0000 ********************************************************************** 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 -- -1.19360 -1.07876 -1.07621 -0.97743 -0.95178 Alpha occ. eigenvalues -- -0.93948 -0.87947 -0.80948 -0.78869 -0.76051 Alpha occ. eigenvalues -- -0.66231 -0.64617 -0.62634 -0.59791 -0.57635 Alpha occ. eigenvalues -- -0.57411 -0.55975 -0.52285 -0.50220 -0.50190 Alpha occ. eigenvalues -- -0.49594 -0.48982 -0.47294 -0.45561 -0.44054 Alpha occ. eigenvalues -- -0.42517 -0.42261 -0.39807 -0.30828 -0.30395 Alpha virt. eigenvalues -- 0.01139 0.01221 0.06027 0.08128 0.08194 Alpha virt. eigenvalues -- 0.11309 0.14820 0.15297 0.16225 0.16990 Alpha virt. eigenvalues -- 0.17733 0.17974 0.18236 0.18550 0.19753 Alpha virt. eigenvalues -- 0.20392 0.20549 0.20635 0.21692 0.21862 Alpha virt. eigenvalues -- 0.22583 0.23261 0.23466 0.23942 0.24057 Alpha virt. eigenvalues -- 0.24266 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19360 -1.07876 -1.07621 -0.97743 -0.95178 1 1 C 1S 0.01991 -0.00678 0.36145 -0.03937 0.40736 2 1PX -0.01133 0.00445 -0.08726 0.00968 0.00087 3 1PY 0.00356 0.00521 0.06288 -0.00892 0.09636 4 1PZ 0.00625 -0.00191 0.07708 0.02495 -0.03394 5 2 C 1S 0.01991 0.00673 0.36147 -0.03942 0.40739 6 1PX -0.01133 -0.00444 -0.08725 0.00970 0.00088 7 1PY -0.00356 0.00522 -0.06290 0.00888 -0.09633 8 1PZ 0.00625 0.00190 0.07708 0.02494 -0.03395 9 3 C 1S 0.03558 0.02328 0.35473 0.02205 0.04602 10 1PX -0.01299 -0.00952 0.04168 0.00580 0.12359 11 1PY -0.01287 0.00137 -0.10987 -0.00580 -0.03103 12 1PZ 0.00243 -0.00033 0.01205 0.07214 -0.17430 13 4 C 1S 0.04524 0.01517 0.34225 0.17931 -0.36791 14 1PX -0.01090 -0.00423 0.03509 0.00185 0.03091 15 1PY -0.00713 0.00893 -0.05013 -0.03022 0.06203 16 1PZ -0.01209 -0.00560 -0.07614 0.02233 -0.05521 17 5 C 1S 0.04525 -0.01524 0.34223 0.17935 -0.36797 18 1PX -0.01090 0.00423 0.03509 0.00186 0.03090 19 1PY 0.00713 0.00892 0.05016 0.03019 -0.06198 20 1PZ -0.01209 0.00561 -0.07612 0.02232 -0.05521 21 6 C 1S 0.03557 -0.02334 0.35470 0.02215 0.04595 22 1PX -0.01299 0.00951 0.04165 0.00579 0.12360 23 1PY 0.01287 0.00135 0.10988 0.00578 0.03108 24 1PZ 0.00243 0.00033 0.01207 0.07213 -0.17430 25 7 H 1S 0.00470 -0.00288 0.10942 -0.02247 0.17593 26 8 H 1S 0.00471 0.00286 0.10943 -0.02250 0.17594 27 9 H 1S 0.01299 0.01336 0.11436 0.00248 0.00609 28 10 H 1S 0.01354 0.00532 0.13752 0.08512 -0.16737 29 11 H 1S 0.01354 -0.00535 0.13750 0.08514 -0.16741 30 12 H 1S 0.01299 -0.01337 0.11435 0.00253 0.00606 31 13 H 1S 0.03198 -0.01483 0.12479 0.08411 -0.17710 32 14 H 1S 0.03196 0.01480 0.12480 0.08409 -0.17709 33 15 C 1S 0.28172 -0.15046 0.07806 -0.41904 -0.10925 34 1PX -0.14410 0.12096 0.06725 0.00410 0.00568 35 1PY 0.07190 0.10588 0.02017 -0.09548 -0.02360 36 1PZ 0.10729 -0.08730 -0.00329 0.05479 -0.00426 37 16 C 1S 0.28173 0.15043 0.07810 -0.41906 -0.10924 38 1PX -0.14410 -0.12096 0.06724 0.00410 0.00569 39 1PY -0.07193 0.10587 -0.02014 0.09546 0.02361 40 1PZ 0.10728 0.08732 -0.00328 0.05481 -0.00425 41 17 C 1S 0.34559 0.00001 -0.07222 0.42759 0.14965 42 1PX 0.15065 0.00000 -0.00598 -0.04124 -0.02397 43 1PY 0.00002 0.26906 0.00002 0.00000 -0.00001 44 1PZ -0.13812 0.00003 0.02787 0.04191 -0.01104 45 18 H 1S 0.06374 -0.05464 0.04417 -0.18272 -0.03692 46 19 H 1S 0.06374 0.05463 0.04419 -0.18274 -0.03691 47 20 H 1S 0.10781 0.00000 -0.01219 0.20642 0.04720 48 21 H 1S 0.09838 0.00000 -0.03010 0.20195 0.07753 49 22 O 1S 0.47837 0.62546 -0.08702 0.07003 0.04162 50 1PX 0.06016 0.05448 0.02984 -0.20303 -0.08046 51 1PY -0.22091 -0.09166 0.02817 -0.06364 -0.03038 52 1PZ -0.02590 -0.02505 -0.00802 0.19326 0.05076 53 23 O 1S 0.47836 -0.62546 -0.08712 0.07002 0.04164 54 1PX 0.06016 -0.05449 0.02983 -0.20301 -0.08047 55 1PY 0.22091 -0.09166 -0.02818 0.06359 0.03037 56 1PZ -0.02584 0.02503 -0.00802 0.19327 0.05077 6 7 8 9 10 O O O O O Eigenvalues -- -0.93948 -0.87947 -0.80948 -0.78869 -0.76051 1 1 C 1S 0.24365 -0.04996 -0.01662 0.28874 -0.19675 2 1PX -0.07774 -0.01567 -0.00418 -0.02247 -0.17322 3 1PY -0.17363 -0.01045 0.01176 -0.19328 -0.23157 4 1PZ 0.06593 -0.01009 -0.01798 -0.01606 0.16067 5 2 C 1S -0.24354 -0.04996 0.01666 -0.28876 -0.19676 6 1PX 0.07777 -0.01567 0.00420 0.02251 -0.17327 7 1PY -0.17363 0.01045 0.01171 -0.19327 0.23151 8 1PZ -0.06597 -0.01009 0.01797 0.01605 0.16072 9 3 C 1S -0.45680 -0.01960 0.04335 -0.06170 0.37025 10 1PX -0.04202 -0.02979 0.03170 -0.16355 -0.01870 11 1PY -0.01722 0.00034 -0.00311 0.00612 0.13704 12 1PZ -0.00678 -0.01628 0.05340 0.25231 -0.01194 13 4 C 1S -0.24523 -0.03053 0.09007 0.34659 -0.15086 14 1PX -0.02937 -0.02190 0.01163 -0.02511 0.04371 15 1PY -0.14284 0.00216 0.04865 0.18461 0.14682 16 1PZ 0.07611 -0.00406 0.00481 0.03846 -0.19209 17 5 C 1S 0.24516 -0.03050 -0.09005 -0.34658 -0.15087 18 1PX 0.02939 -0.02190 -0.01162 0.02515 0.04373 19 1PY -0.14282 -0.00217 0.04867 0.18463 -0.14676 20 1PZ -0.07616 -0.00406 -0.00478 -0.03839 -0.19212 21 6 C 1S 0.45682 -0.01959 -0.04342 0.06169 0.37025 22 1PX 0.04203 -0.02978 -0.03167 0.16359 -0.01868 23 1PY -0.01720 -0.00035 -0.00306 0.00620 -0.13704 24 1PZ 0.00673 -0.01626 -0.05339 -0.25229 -0.01198 25 7 H 1S 0.11213 -0.02074 -0.00454 0.18622 -0.14097 26 8 H 1S -0.11208 -0.02074 0.00456 -0.18624 -0.14098 27 9 H 1S -0.21861 -0.00684 0.01031 -0.02569 0.25463 28 10 H 1S -0.11904 -0.02273 0.05555 0.19657 -0.10136 29 11 H 1S 0.11900 -0.02271 -0.05553 -0.19657 -0.10138 30 12 H 1S 0.21862 -0.00684 -0.01037 0.02569 0.25463 31 13 H 1S 0.11452 0.00241 -0.04597 -0.21361 -0.09001 32 14 H 1S -0.11456 0.00238 0.04598 0.21361 -0.09002 33 15 C 1S 0.05889 0.25713 0.34897 -0.03718 -0.02191 34 1PX 0.03300 0.12308 -0.04035 0.01183 0.04663 35 1PY -0.04261 0.22130 -0.23717 0.02517 -0.05407 36 1PZ 0.00062 -0.11747 -0.03010 -0.01148 0.01508 37 16 C 1S -0.05883 0.25713 -0.34895 0.03721 -0.02197 38 1PX -0.03302 0.12308 0.04035 -0.01184 0.04666 39 1PY -0.04263 -0.22127 -0.23720 0.02513 0.05403 40 1PZ -0.00064 -0.11752 0.03004 0.01146 0.01510 41 17 C 1S -0.00004 0.42825 0.00000 0.00001 0.02573 42 1PX 0.00001 -0.09258 0.00000 -0.00001 -0.01951 43 1PY 0.04317 -0.00001 0.30794 -0.04688 0.00003 44 1PZ 0.00000 0.09533 0.00004 -0.00002 0.00717 45 18 H 1S 0.05015 0.11298 0.24767 -0.01494 0.01473 46 19 H 1S -0.05013 0.11298 -0.24767 0.01494 0.01469 47 20 H 1S -0.00002 0.23145 0.00000 0.00000 0.00755 48 21 H 1S -0.00002 0.23135 0.00000 0.00001 0.02297 49 22 O 1S 0.05087 -0.37029 0.10456 -0.02412 0.03190 50 1PX -0.03906 -0.09067 -0.30879 0.05669 -0.01404 51 1PY -0.01443 -0.17230 -0.07202 0.01171 0.02642 52 1PZ 0.01903 0.08475 0.27702 -0.02798 0.02227 53 23 O 1S -0.05087 -0.37028 -0.10457 0.02409 0.03190 54 1PX 0.03910 -0.09066 0.30879 -0.05671 -0.01399 55 1PY -0.01444 0.17229 -0.07195 0.01173 -0.02644 56 1PZ -0.01907 0.08479 -0.27705 0.02796 0.02220 11 12 13 14 15 O O O O O Eigenvalues -- -0.66231 -0.64617 -0.62634 -0.59791 -0.57635 1 1 C 1S -0.00159 0.02601 -0.03375 -0.23260 -0.01352 2 1PX -0.02614 0.06795 -0.18520 -0.12021 -0.03948 3 1PY 0.02381 -0.04863 0.20134 0.13034 -0.00723 4 1PZ 0.04925 -0.16418 0.20330 0.11229 -0.07034 5 2 C 1S -0.00160 0.02591 -0.03379 0.23260 -0.01349 6 1PX -0.02614 0.06791 -0.18518 0.12020 -0.03947 7 1PY -0.02382 0.04861 -0.20144 0.13041 0.00725 8 1PZ 0.04926 -0.16414 0.20329 -0.11227 -0.07036 9 3 C 1S 0.02281 -0.00987 -0.03907 -0.22665 -0.00636 10 1PX -0.00094 -0.09226 -0.01627 0.13334 -0.06864 11 1PY -0.05001 0.13474 -0.30977 -0.17713 0.00292 12 1PZ 0.01605 -0.05915 0.01303 -0.01340 -0.05179 13 4 C 1S -0.03190 -0.01924 -0.02046 0.16183 0.01172 14 1PX -0.03025 -0.19907 0.01034 -0.00983 -0.12678 15 1PY -0.00299 0.06834 -0.14202 0.05876 -0.01868 16 1PZ -0.07762 0.04514 -0.17824 0.18143 -0.00643 17 5 C 1S -0.03190 -0.01921 -0.02044 -0.16185 0.01169 18 1PX -0.03026 -0.19908 0.01032 0.00999 -0.12677 19 1PY 0.00301 -0.06834 0.14206 0.05876 0.01870 20 1PZ -0.07761 0.04515 -0.17819 -0.18137 -0.00648 21 6 C 1S 0.02279 -0.00997 -0.03910 0.22664 -0.00633 22 1PX -0.00095 -0.09216 -0.01630 -0.13326 -0.06865 23 1PY 0.05001 -0.13467 0.30980 -0.17718 -0.00296 24 1PZ 0.01604 -0.05923 0.01308 0.01337 -0.05181 25 7 H 1S -0.03924 0.12437 -0.23585 -0.25399 0.01630 26 8 H 1S -0.03925 0.12427 -0.23590 0.25400 0.01633 27 9 H 1S -0.02496 0.09386 -0.21878 -0.24585 0.00699 28 10 H 1S -0.06184 -0.05673 -0.11943 0.16909 -0.05834 29 11 H 1S -0.06185 -0.05666 -0.11945 -0.16903 -0.05835 30 12 H 1S -0.02497 0.09376 -0.21882 0.24586 0.00703 31 13 H 1S -0.00471 0.15238 -0.07312 -0.12975 0.07270 32 14 H 1S -0.00474 0.15234 -0.07320 0.12973 0.07273 33 15 C 1S -0.07282 0.04397 0.03667 0.05884 0.01247 34 1PX -0.04657 0.09914 0.10444 0.09835 0.27784 35 1PY 0.21499 -0.13919 -0.06689 -0.03928 0.15761 36 1PZ 0.29028 0.08774 0.01032 -0.07645 -0.17075 37 16 C 1S -0.07282 0.04397 0.03667 -0.05881 0.01242 38 1PX -0.04656 0.09916 0.10442 -0.09836 0.27780 39 1PY -0.21506 0.13917 0.06689 -0.03924 -0.15760 40 1PZ 0.29024 0.08776 0.01035 0.07647 -0.17073 41 17 C 1S -0.08437 0.05572 0.02817 0.00003 -0.14202 42 1PX 0.37368 0.13618 -0.00221 0.00004 0.28543 43 1PY 0.00000 -0.00004 -0.00004 -0.14367 -0.00002 44 1PZ -0.00550 0.44695 0.23020 0.00014 -0.19784 45 18 H 1S -0.26330 0.06122 0.05483 0.10773 0.07766 46 19 H 1S -0.26331 0.06122 0.05481 -0.10770 0.07758 47 20 H 1S -0.01104 0.34109 0.16091 0.00012 -0.17155 48 21 H 1S -0.28041 -0.09876 -0.00468 -0.00003 -0.25401 49 22 O 1S -0.17765 0.04085 0.08821 0.02875 0.15583 50 1PX 0.18940 0.24461 0.06725 0.11146 -0.29651 51 1PY -0.27508 0.16890 0.16504 0.04335 0.01430 52 1PZ 0.12613 0.17717 0.09966 -0.10279 0.30504 53 23 O 1S -0.17765 0.04085 0.08821 -0.02874 0.15581 54 1PX 0.18940 0.24463 0.06723 -0.11129 -0.29657 55 1PY 0.27505 -0.16894 -0.16506 0.04326 -0.01434 56 1PZ 0.12619 0.17711 0.09964 0.10287 0.30509 16 17 18 19 20 O O O O O Eigenvalues -- -0.57411 -0.55975 -0.52285 -0.50220 -0.50190 1 1 C 1S -0.06543 -0.00566 -0.00309 0.02193 0.01687 2 1PX -0.03613 0.00903 0.24329 -0.17241 -0.03174 3 1PY 0.03298 -0.12120 0.29452 0.02156 0.13261 4 1PZ 0.07563 0.09958 -0.07358 0.25031 0.06655 5 2 C 1S 0.06541 -0.00577 -0.00311 -0.02181 0.01704 6 1PX 0.03609 0.00891 0.24329 0.17224 -0.03302 7 1PY 0.03304 0.12112 -0.29448 0.02056 -0.13279 8 1PZ -0.07560 0.09970 -0.07355 -0.24987 0.06846 9 3 C 1S -0.11151 -0.02730 0.01835 -0.08158 -0.00105 10 1PX -0.00950 0.19234 -0.15518 -0.15036 0.00022 11 1PY -0.06515 0.02668 0.05768 0.38985 0.00663 12 1PZ -0.04455 -0.03823 0.36081 -0.06582 0.00789 13 4 C 1S 0.06478 -0.02463 -0.00963 -0.03617 -0.01053 14 1PX -0.03701 0.38798 0.19625 -0.20557 -0.07137 15 1PY 0.02219 -0.00436 0.27528 0.01337 0.07301 16 1PZ 0.09069 0.22587 -0.22354 0.12985 0.01451 17 5 C 1S -0.06478 -0.02454 -0.00963 0.03611 -0.01081 18 1PX 0.03716 0.38792 0.19618 0.20517 -0.07297 19 1PY 0.02226 0.00423 -0.27524 0.01293 -0.07311 20 1PZ -0.09058 0.22605 -0.22356 -0.12981 0.01547 21 6 C 1S 0.11149 -0.02742 0.01833 0.08160 -0.00168 22 1PX 0.00957 0.19238 -0.15525 0.15020 -0.00096 23 1PY -0.06514 -0.02656 -0.05785 0.38979 -0.00962 24 1PZ 0.04448 -0.03819 0.36077 0.06608 0.00736 25 7 H 1S -0.09561 -0.00762 0.02119 -0.19419 -0.08673 26 8 H 1S 0.09560 -0.00778 0.02111 0.19356 -0.08823 27 9 H 1S -0.09552 -0.00963 0.04474 0.26638 0.00813 28 10 H 1S 0.06240 0.27319 0.04262 -0.04797 -0.01714 29 11 H 1S -0.06232 0.27327 0.04255 0.04779 -0.01751 30 12 H 1S 0.09549 -0.00974 0.04478 -0.26628 0.01018 31 13 H 1S -0.07751 -0.19804 -0.10059 -0.15111 0.06547 32 14 H 1S 0.07745 -0.19810 -0.10068 0.15149 0.06430 33 15 C 1S -0.20202 0.03069 0.02379 0.01234 -0.07446 34 1PX -0.17749 0.03033 0.03204 -0.00934 -0.10117 35 1PY 0.12235 0.02196 0.03839 -0.00697 -0.38864 36 1PZ 0.25707 -0.08613 -0.02675 -0.06241 -0.20627 37 16 C 1S 0.20204 0.03062 0.02382 -0.01291 -0.07435 38 1PX 0.17755 0.03029 0.03205 0.00859 -0.10127 39 1PY 0.12237 -0.02198 -0.03837 -0.00394 0.38873 40 1PZ -0.25710 -0.08604 -0.02679 0.06083 -0.20666 41 17 C 1S -0.00001 0.00250 -0.00361 0.00031 0.07826 42 1PX 0.00009 0.23783 0.02850 0.00135 0.34507 43 1PY 0.32163 -0.00007 0.00002 0.00987 -0.00001 44 1PZ 0.00011 0.20273 0.03981 -0.00033 -0.08619 45 18 H 1S -0.32666 0.05535 0.01158 0.03419 0.23411 46 19 H 1S 0.32669 0.05524 0.01162 -0.03237 0.23437 47 20 H 1S 0.00005 0.15405 0.01783 0.00015 0.03842 48 21 H 1S -0.00007 -0.19305 -0.02819 -0.00085 -0.21680 49 22 O 1S -0.08431 0.03816 0.02732 -0.01771 -0.12822 50 1PX -0.25131 0.03630 -0.01837 0.10397 0.00451 51 1PY -0.12170 0.02251 0.03712 -0.01980 -0.27758 52 1PZ 0.17184 0.15399 0.06211 0.10167 -0.06958 53 23 O 1S 0.08436 0.03814 0.02734 0.01671 -0.12832 54 1PX 0.25131 0.03620 -0.01834 -0.10392 0.00533 55 1PY -0.12170 -0.02251 -0.03717 -0.01761 0.27765 56 1PZ -0.17172 0.15400 0.06210 -0.10217 -0.06869 21 22 23 24 25 O O O O O Eigenvalues -- -0.49594 -0.48982 -0.47294 -0.45561 -0.44054 1 1 C 1S 0.01781 -0.05268 -0.03192 0.02656 -0.03282 2 1PX -0.03983 0.13236 0.08515 0.14758 -0.00520 3 1PY -0.00045 -0.26338 -0.00127 -0.13813 0.00571 4 1PZ 0.02888 -0.17525 -0.01481 0.16882 0.05390 5 2 C 1S -0.01780 -0.05268 0.03191 0.02657 0.03282 6 1PX 0.03983 0.13226 -0.08518 0.14759 0.00528 7 1PY -0.00046 0.26343 -0.00142 0.13814 0.00563 8 1PZ -0.02884 -0.17514 0.01473 0.16881 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0.01999 -0.03200 16 1PZ 0.00088 0.06255 -0.00576 -0.05035 -0.08370 17 5 C 1S -0.03352 0.04615 -0.00916 -0.08204 -0.11911 18 1PX -0.11007 0.37493 -0.00497 0.11121 -0.04797 19 1PY 0.01143 -0.02470 -0.00937 0.01995 0.03201 20 1PZ 0.00080 0.06279 0.00576 0.05042 -0.08382 21 6 C 1S 0.07086 -0.14932 -0.01602 0.32358 -0.15576 22 1PX 0.04689 -0.10200 -0.00869 0.14370 0.10688 23 1PY 0.07460 -0.02575 0.01045 0.00878 0.33444 24 1PZ -0.01226 -0.00695 0.01362 -0.14836 -0.01985 25 7 H 1S -0.03849 0.13093 0.00182 0.20232 0.24447 26 8 H 1S -0.03849 0.13092 -0.00182 -0.20232 0.24439 27 9 H 1S 0.01338 0.07664 -0.01393 0.23917 0.42065 28 10 H 1S 0.10469 -0.34392 -0.00349 0.04097 0.16436 29 11 H 1S 0.10470 -0.34393 0.00351 -0.04108 0.16468 30 12 H 1S 0.01336 0.07668 0.01393 -0.23919 0.42058 31 13 H 1S -0.08026 0.30491 -0.00727 0.16669 0.06893 32 14 H 1S -0.08027 0.30495 0.00725 -0.16662 0.06918 33 15 C 1S -0.28670 -0.09406 -0.14760 -0.00520 0.02193 34 1PX -0.04729 -0.00737 -0.09729 -0.01646 0.00283 35 1PY 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0.00337 -0.00790 37 16 C 1S -0.00102 -0.00441 0.00248 -0.00228 0.00587 38 1PX -0.00019 -0.00089 0.00892 0.00582 -0.00278 39 1PY -0.00205 -0.00377 0.01102 -0.00261 -0.00562 40 1PZ -0.00004 -0.00217 -0.00377 -0.00337 0.00790 41 17 C 1S 0.00000 0.01901 0.00000 0.00000 -0.00001 42 1PX 0.00001 -0.00666 0.00000 0.00000 0.00000 43 1PY -0.00606 0.00000 -0.00055 -0.00690 0.00742 44 1PZ -0.00001 0.02026 0.00000 0.00000 -0.00001 45 18 H 1S 0.00074 0.00451 0.01659 0.00001 -0.00479 46 19 H 1S -0.00071 0.00452 -0.01660 0.00000 0.00479 47 20 H 1S 0.00001 -0.04034 -0.00001 0.00000 0.00002 48 21 H 1S 0.00001 -0.01189 0.00000 0.00000 0.00000 49 22 O 1S 0.00006 0.00121 0.00086 0.00110 -0.00086 50 1PX -0.00287 0.00017 -0.00041 -0.00331 0.00309 51 1PY -0.00272 -0.00081 -0.00200 -0.00381 0.00490 52 1PZ -0.00270 -0.00592 -0.00020 -0.00658 0.00535 53 23 O 1S -0.00006 0.00121 -0.00086 -0.00110 0.00085 54 1PX 0.00288 0.00017 0.00040 0.00332 -0.00309 55 1PY -0.00272 0.00082 -0.00200 -0.00382 0.00490 56 1PZ 0.00270 -0.00593 0.00020 0.00658 -0.00535 56 V Eigenvalues -- 0.24266 1 1 C 1S -0.19816 2 1PX -0.00790 3 1PY 0.15660 4 1PZ 0.06065 5 2 C 1S -0.19813 6 1PX -0.00788 7 1PY -0.15651 8 1PZ 0.06062 9 3 C 1S 0.03502 10 1PX 0.11571 11 1PY 0.00154 12 1PZ -0.17629 13 4 C 1S 0.33192 14 1PX -0.06753 15 1PY 0.19583 16 1PZ 0.10215 17 5 C 1S 0.33229 18 1PX -0.06774 19 1PY -0.19592 20 1PZ 0.10221 21 6 C 1S 0.03509 22 1PX 0.11580 23 1PY -0.00158 24 1PZ -0.17639 25 7 H 1S 0.22771 26 8 H 1S 0.22766 27 9 H 1S -0.02170 28 10 H 1S -0.25164 29 11 H 1S -0.25188 30 12 H 1S -0.02180 31 13 H 1S -0.32246 32 14 H 1S -0.32204 33 15 C 1S 0.00723 34 1PX -0.00562 35 1PY -0.00375 36 1PZ 0.00845 37 16 C 1S 0.00722 38 1PX -0.00561 39 1PY 0.00375 40 1PZ 0.00844 41 17 C 1S -0.02585 42 1PX 0.01190 43 1PY 0.00000 44 1PZ -0.03376 45 18 H 1S -0.00178 46 19 H 1S -0.00178 47 20 H 1S 0.06424 48 21 H 1S 0.01651 49 22 O 1S -0.00302 50 1PX 0.00173 51 1PY 0.00602 52 1PZ 0.01230 53 23 O 1S -0.00302 54 1PX 0.00174 55 1PY -0.00603 56 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.860528 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860539 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.008669 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.008654 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.802698 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.816819 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.816823 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.884081 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.872751 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.398934 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.398933 Mulliken charges: 1 1 C -0.194501 2 C -0.194529 3 C -0.093258 4 C -0.253040 5 C -0.253043 6 C -0.093282 7 H 0.140016 8 H 0.140019 9 H 0.128538 10 H 0.136987 11 H 0.136985 12 H 0.128536 13 H 0.139472 14 H 0.139461 15 C -0.008669 16 C -0.008654 17 C 0.197302 18 H 0.183181 19 H 0.183177 20 H 0.115919 21 H 0.127249 22 O -0.398934 23 O -0.398933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054484 2 C -0.054510 3 C 0.035280 4 C 0.023409 5 C 0.023414 6 C 0.035254 15 C 0.174512 16 C 0.174522 17 C 0.440471 22 O -0.398934 23 O -0.398933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1407 Y= 0.0000 Z= 0.1250 Tot= 0.1882 N-N= 3.788731371654D+02 E-N=-6.813635412648D+02 KE=-3.750969429678D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.193601 -1.029873 2 O -1.078764 -0.874266 3 O -1.076210 -1.119415 4 O -0.977431 -0.946906 5 O -0.951778 -0.992503 6 O -0.939481 -0.982569 7 O -0.879473 -0.805674 8 O -0.809476 -0.719767 9 O -0.788693 -0.823565 10 O -0.760508 -0.790999 11 O -0.662308 -0.604746 12 O -0.646170 -0.606705 13 O -0.626335 -0.628040 14 O -0.597909 -0.645059 15 O -0.576346 -0.477165 16 O -0.574107 -0.545980 17 O -0.559752 -0.578875 18 O -0.522854 -0.500070 19 O -0.502196 -0.525304 20 O -0.501896 -0.465336 21 O -0.495938 -0.345968 22 O -0.489823 -0.513864 23 O -0.472943 -0.387580 24 O -0.455605 -0.454240 25 O -0.440539 -0.422139 26 O -0.425175 -0.449141 27 O -0.422610 -0.445265 28 O -0.398066 -0.408587 29 O -0.308276 -0.378791 30 O -0.303948 -0.286455 31 V 0.011394 -0.282586 32 V 0.012211 -0.307018 33 V 0.060268 -0.183048 34 V 0.081278 -0.145989 35 V 0.081940 -0.259646 36 V 0.113095 -0.125201 37 V 0.148204 -0.220934 38 V 0.152966 -0.229264 39 V 0.162252 -0.105388 40 V 0.169904 -0.184699 41 V 0.177328 -0.223170 42 V 0.179743 -0.253796 43 V 0.182364 -0.258170 44 V 0.185497 -0.186956 45 V 0.197532 -0.226349 46 V 0.203921 -0.258180 47 V 0.205491 -0.265364 48 V 0.206354 -0.244690 49 V 0.216923 -0.264835 50 V 0.218615 -0.263446 51 V 0.225829 -0.250144 52 V 0.232608 -0.260737 53 V 0.234657 -0.245399 54 V 0.239425 -0.224116 55 V 0.240573 -0.247952 56 V 0.242656 -0.248136 Total kinetic energy from orbitals=-3.750969429678D+01 1|1| IMPERIAL COLLEGE-CHWS-285|SP|RPM6|ZDO|C9H12O2|PY714|12-Dec-2016|0 ||# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Ti tle Card Required||0,1|C,0,2.10971,-0.703719,-0.726716|C,0,2.109572,0. 704036,-0.726599|C,0,1.193898,1.364519,0.078364|C,0,0.792323,0.77891,1 .416794|C,0,0.792251,-0.779267,1.416593|C,0,1.194154,-1.364537,0.07811 6|H,0,2.649459,-1.244115,-1.501982|H,0,2.649185,1.244665,-1.501798|H,0 ,1.088402,2.444689,-0.01206|H,0,1.507687,1.141595,2.167972|H,0,1.50729 3,-1.142223,2.167944|H,0,1.088871,-2.444709,-0.012547|H,0,-0.181221,-1 .183722,1.7149|H,0,-0.181007,1.183359,1.715583|C,0,-0.758501,-0.694523 ,-0.97108|C,0,-0.758508,0.694698,-0.970914|C,0,-2.404044,-0.000064,0.4 18707|H,0,-0.506198,-1.344442,-1.792337|H,0,-0.506247,1.344783,-1.7920 5|H,0,-2.199757,-0.000191,1.498217|H,0,-3.48747,-0.000043,0.240425|O,0 ,-1.815883,1.147923,-0.185603|O,0,-1.815883,-1.147919,-0.185879||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0016932|RMSD=4.946e-009|Dipole=-0. 0553537,-0.0000079,0.0491841|PG=C01 [X(C9H12O2)]||@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY 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 Mon Dec 12 19:43:29 2016.