Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9612. 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-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 2\reactants_endo_sp.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; ------------ reactants_SP ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.88282 0.73135 1.56004 C -1.55821 1.42101 0.62896 C -1.5576 -1.42091 0.62965 C -0.88238 -0.73051 1.5603 C 1.18833 0.67257 -1.40326 H 0.73322 1.44934 -1.97658 C 1.18837 -0.6729 -1.40304 H 0.73331 -1.44989 -1.9761 H -1.56106 -2.50958 0.61279 H -1.56232 2.50966 0.61171 C -2.3599 -0.77192 -0.45855 H -1.98691 -1.13785 -1.43782 H -3.40731 -1.13477 -0.38465 C -2.35965 0.77114 -0.45936 H -1.98548 1.13595 -1.4386 H -3.40702 1.13438 -0.38697 O 2.00206 1.1669 -0.37218 O 2.00215 -1.16684 -0.37181 C 2.50694 0.00017 0.34258 H 3.60154 0.0002 0.27349 H 2.07526 0.00031 1.3526 H -0.30924 -1.22463 2.34164 H -0.31021 1.22609 2.34137 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882824 0.731347 1.560042 2 6 0 -1.558210 1.421005 0.628957 3 6 0 -1.557598 -1.420913 0.629646 4 6 0 -0.882377 -0.730512 1.560301 5 6 0 1.188325 0.672567 -1.403262 6 1 0 0.733224 1.449341 -1.976576 7 6 0 1.188374 -0.672897 -1.403043 8 1 0 0.733312 -1.449888 -1.976096 9 1 0 -1.561055 -2.509580 0.612790 10 1 0 -1.562321 2.509664 0.611709 11 6 0 -2.359898 -0.771917 -0.458554 12 1 0 -1.986909 -1.137845 -1.437817 13 1 0 -3.407306 -1.134773 -0.384646 14 6 0 -2.359650 0.771136 -0.459357 15 1 0 -1.985477 1.135945 -1.438595 16 1 0 -3.407020 1.134383 -0.386965 17 8 0 2.002060 1.166898 -0.372183 18 8 0 2.002151 -1.166835 -0.371810 19 6 0 2.506940 0.000166 0.342581 20 1 0 3.601537 0.000197 0.273486 21 1 0 2.075262 0.000312 1.352599 22 1 0 -0.309240 -1.224626 2.341641 23 1 0 -0.310210 1.226086 2.341370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341154 0.000000 3 C 2.439914 2.841918 0.000000 4 C 1.461859 2.439913 1.341155 0.000000 5 C 3.615838 3.497646 4.006927 3.878033 0.000000 6 H 3.954086 3.469910 4.503178 4.457738 1.067325 7 C 3.878355 4.007140 3.497387 3.615624 1.345464 8 H 4.458021 4.503266 3.469726 3.953992 2.244992 9 H 3.443964 3.930619 1.088803 2.126844 4.663648 10 H 2.126843 1.088803 3.930621 3.443964 3.873124 11 C 2.918267 2.575712 1.499687 2.502111 3.945744 12 H 3.701357 3.317085 2.130455 3.220966 3.655256 13 H 3.692861 3.313389 2.128869 3.212711 5.042210 14 C 2.502113 1.499688 2.575712 2.918270 3.672710 15 H 3.220461 2.130396 3.316357 3.700523 3.207645 16 H 3.213229 2.128931 3.314121 3.693711 4.728988 17 O 3.499393 3.707071 4.513490 3.956594 1.403443 18 O 3.957048 4.513826 3.706654 3.499133 2.260444 19 C 3.675233 4.315813 4.315361 3.674806 2.288850 20 H 4.722213 5.363585 5.363122 4.721791 3.014491 21 H 3.054131 3.967889 3.967394 3.053665 2.972096 22 H 2.183054 3.390070 2.127875 1.087716 4.457167 23 H 1.087716 2.127876 3.390071 2.183053 4.071150 6 7 8 9 10 6 H 0.000000 7 C 2.244993 0.000000 8 H 2.899229 1.067327 0.000000 9 H 5.257527 3.872512 3.617927 0.000000 10 H 3.618429 4.664144 5.257824 5.019244 0.000000 11 C 4.099486 3.673159 3.511485 2.192122 3.542650 12 H 3.792482 3.209331 2.790469 2.503597 4.205372 13 H 5.133797 4.729771 4.447103 2.508708 4.204594 14 C 3.511095 3.945155 4.098763 3.542647 2.192121 15 H 2.789082 3.653287 3.790416 4.204541 2.503979 16 H 4.446086 5.041460 5.132849 4.205421 2.508319 17 O 2.064896 2.260443 3.321118 5.213679 3.933939 18 O 3.321118 1.403442 2.064898 3.933044 5.214347 19 C 3.259550 2.288850 3.259551 4.787528 4.788413 20 H 3.923011 3.014492 3.923019 5.750345 5.751282 21 H 3.870938 2.972094 3.870933 4.479919 4.480823 22 H 5.184962 4.070616 4.447529 2.491400 4.302069 23 H 4.447837 4.457860 5.185585 4.302070 2.491402 11 12 13 14 15 11 C 0.000000 12 H 1.109946 0.000000 13 H 1.110941 1.768249 0.000000 14 C 1.543053 2.177275 2.176156 0.000000 15 H 2.177294 2.273791 2.878987 1.109954 0.000000 16 H 2.176136 2.878198 2.269157 1.110933 1.768251 17 O 4.774216 4.728561 5.878698 4.380496 4.127789 18 O 4.380748 4.129142 5.409567 4.773752 4.726733 19 C 4.992398 4.965840 6.065909 4.992114 4.964312 20 H 6.055638 5.954362 7.130580 6.055341 5.952804 21 H 4.852552 5.057970 5.862166 4.852401 5.056681 22 H 3.500177 4.135989 4.127799 4.004103 4.761539 23 H 4.004099 4.762535 4.753611 3.500179 4.135551 16 17 18 19 20 16 H 0.000000 17 O 5.409198 0.000000 18 O 5.878347 2.333733 0.000000 19 C 6.065774 1.458443 1.458444 0.000000 20 H 7.130389 2.082404 2.082404 1.096776 0.000000 21 H 5.862390 2.083544 2.083546 1.098400 1.869225 22 H 4.754625 4.292591 3.564924 3.664318 4.590385 23 H 4.128251 3.565595 4.293534 3.665293 4.591374 21 22 23 21 H 0.000000 22 H 2.857364 0.000000 23 H 2.858438 2.450712 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 -1.107396 0.731248 1.382599 2 6 0 -1.602681 1.421004 0.344512 3 6 0 -1.602247 -1.420914 0.345054 4 6 0 -1.107025 -0.730611 1.382808 5 6 0 1.466901 0.672650 -1.155874 6 1 0 1.123353 1.449485 -1.802160 7 6 0 1.466889 -0.672814 -1.155767 8 1 0 1.123309 -1.449744 -1.801924 9 1 0 -1.602606 -2.509580 0.327756 10 1 0 -1.603579 2.509665 0.326899 11 6 0 -2.193843 -0.771804 -0.870565 12 1 0 -1.649421 -1.137662 -1.765960 13 1 0 -3.237288 -1.134634 -0.987901 14 6 0 -2.193430 0.771249 -0.871176 15 1 0 -1.647837 1.136128 -1.766268 16 1 0 -3.236552 1.134522 -0.989933 17 8 0 2.080120 1.166871 0.005745 18 8 0 2.080107 -1.166862 0.005926 19 6 0 2.446959 0.000064 0.800130 20 1 0 3.535931 0.000068 0.930727 21 1 0 1.839237 0.000140 1.715093 22 1 0 -0.685128 -1.224807 2.255103 23 1 0 -0.685996 1.225905 2.254874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7388526 0.7713127 0.7488592 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.092675320820 1.381859341592 2.612732859056 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 -3.028628513447 2.685308369332 0.651033581801 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.027808236840 -2.685138464818 0.652057884068 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 -2.091975008074 -1.380653868815 2.613127744655 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 2.772041309439 1.271124125856 -2.184285534086 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 H6 Shell 6 S 6 bf 21 - 21 2.122829557797 2.739129986692 -3.405588856946 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 22 - 25 2.772019010905 -1.271434382949 -2.184082325527 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 26 - 26 2.122746052246 -2.739618878576 -3.405141964023 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.028485864507 -4.742418106722 0.619369612612 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 -3.030325187342 4.742578652415 0.617749598479 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 C11 Shell 11 SP 6 bf 29 - 32 -4.145762194822 -1.458497636062 -1.645129866231 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 H12 Shell 12 S 6 bf 33 - 33 -3.116953416613 -2.149870048386 -3.337181163133 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 34 - 34 -6.117587015952 -2.144147172129 -1.866862834194 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 C14 Shell 14 SP 6 bf 35 - 38 -4.144982155302 1.457450042159 -1.646284172350 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 -3.113960829052 2.146970357402 -3.337763371936 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 -6.116196050172 2.143936549427 -1.870702381640 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 O17 Shell 17 SP 6 bf 41 - 44 3.930857870678 2.205066453055 0.010856795105 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 O18 Shell 18 SP 6 bf 45 - 48 3.930832710942 -2.205049830589 0.011198575914 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 C19 Shell 19 SP 6 bf 49 - 52 4.624081609387 0.000121824183 1.512026743154 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 H20 Shell 20 S 6 bf 53 - 53 6.681941380407 0.000128003702 1.758819694196 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 54 - 54 3.475654059795 0.000265023119 3.241055546949 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 H22 Shell 22 S 6 bf 55 - 55 -1.294705176653 -2.314549020223 4.261528005041 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 -1.296345165483 2.316625570684 4.261093659208 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 360.7281420785 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) = -0.561796116517E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 -- -1.17687 -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 -- 0.20492 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 -- -1.17687 -1.07175 -1.06692 -0.97583 -0.95399 1 1 C 1S 0.01107 0.34784 0.00272 -0.07697 0.40375 2 1PX 0.00284 -0.05160 0.00063 -0.00153 0.00715 3 1PY -0.00208 -0.04420 0.00192 0.01375 -0.07110 4 1PZ -0.00296 -0.10793 -0.00121 -0.00332 0.01380 5 2 C 1S 0.00802 0.36478 0.00431 -0.01893 0.07201 6 1PX 0.00263 0.00094 0.00138 -0.01302 0.09899 7 1PY -0.00304 -0.11731 0.00002 0.00813 -0.03215 8 1PZ 0.00024 0.00316 -0.00018 -0.03476 0.20452 9 3 C 1S 0.00802 0.36478 -0.00433 -0.01900 0.07197 10 1PX 0.00263 0.00088 -0.00138 -0.01302 0.09903 11 1PY 0.00304 0.11731 0.00001 -0.00815 0.03226 12 1PZ 0.00024 0.00313 0.00018 -0.03475 0.20448 13 4 C 1S 0.01108 0.34784 -0.00274 -0.07701 0.40373 14 1PX 0.00285 -0.05164 -0.00063 -0.00152 0.00711 15 1PY 0.00207 0.04415 0.00192 -0.01373 0.07112 16 1PZ -0.00296 -0.10794 0.00121 -0.00330 0.01379 17 5 C 1S 0.30206 0.00782 0.15623 0.46106 0.07845 18 1PX 0.08434 -0.01143 0.06789 -0.02865 -0.00489 19 1PY -0.07655 -0.00204 0.11883 -0.12813 -0.02538 20 1PZ 0.16130 -0.00599 0.12900 -0.06011 -0.00943 21 6 H 1S 0.06510 0.00896 0.06387 0.19029 0.02879 22 7 C 1S 0.30206 0.00781 -0.15622 0.46106 0.07845 23 1PX 0.08434 -0.01143 -0.06789 -0.02864 -0.00489 24 1PY 0.07658 0.00205 0.11881 0.12813 0.02537 25 1PZ 0.16129 -0.00600 -0.12902 -0.06013 -0.00943 26 8 H 1S 0.06510 0.00895 -0.06387 0.19029 0.02880 27 9 H 1S 0.00271 0.11666 -0.00226 -0.00415 0.01541 28 10 H 1S 0.00271 0.11666 0.00226 -0.00412 0.01542 29 11 C 1S 0.00658 0.37396 -0.00220 0.05263 -0.38715 30 1PX 0.00215 0.03558 -0.00087 -0.00078 0.03482 31 1PY 0.00092 0.05371 0.00134 0.00913 -0.07164 32 1PZ 0.00112 0.07239 -0.00033 -0.01511 0.07083 33 12 H 1S 0.00405 0.14405 -0.00196 0.03235 -0.18355 34 13 H 1S 0.00199 0.14330 -0.00080 0.02346 -0.18359 35 14 C 1S 0.00659 0.37397 0.00219 0.05268 -0.38713 36 1PX 0.00215 0.03552 0.00087 -0.00077 0.03485 37 1PY -0.00092 -0.05367 0.00134 -0.00911 0.07169 38 1PZ 0.00112 0.07245 0.00032 -0.01510 0.07078 39 15 H 1S 0.00406 0.14407 0.00196 0.03239 -0.18351 40 16 H 1S 0.00199 0.14329 0.00079 0.02349 -0.18361 41 17 O 1S 0.47986 -0.01981 0.62720 -0.14665 -0.03503 42 1PX -0.03648 -0.00367 -0.03447 -0.11761 -0.02283 43 1PY -0.21684 0.00590 -0.09024 0.05706 0.00858 44 1PZ -0.06004 -0.00034 -0.05830 -0.23560 -0.03782 45 18 O 1S 0.47986 -0.01984 -0.62720 -0.14665 -0.03504 46 1PX -0.03648 -0.00367 0.03447 -0.11761 -0.02283 47 1PY 0.21683 -0.00590 -0.09023 -0.05709 -0.00859 48 1PZ -0.06007 -0.00033 0.05831 -0.23559 -0.03782 49 19 C 1S 0.32723 -0.00994 0.00000 -0.41512 -0.06455 50 1PX -0.08504 -0.00156 0.00000 -0.01495 -0.00864 51 1PY -0.00001 0.00000 0.24489 0.00000 0.00000 52 1PZ -0.17703 0.00854 -0.00002 -0.02360 0.00413 53 20 H 1S 0.09974 -0.00447 0.00000 -0.19052 -0.03226 54 21 H 1S 0.10179 0.00388 0.00000 -0.18798 -0.01637 55 22 H 1S 0.00529 0.10446 -0.00170 -0.03548 0.17666 56 23 H 1S 0.00528 0.10446 0.00169 -0.03546 0.17667 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 -0.26342 -0.00834 0.05092 0.28164 -0.21204 2 1PX 0.04707 0.00921 -0.00238 0.00122 -0.10247 3 1PY -0.17953 -0.00212 0.03245 0.17859 0.24007 4 1PZ 0.09844 0.00663 -0.00087 0.00145 -0.21334 5 2 C 1S -0.46847 -0.01452 0.01575 0.03388 0.36167 6 1PX -0.01118 0.00110 0.01768 0.13702 -0.00830 7 1PY 0.00239 0.00154 -0.00273 -0.01439 0.14442 8 1PZ -0.02430 -0.00543 0.04768 0.28349 -0.01769 9 3 C 1S 0.46847 -0.01452 -0.01573 -0.03388 0.36167 10 1PX 0.01116 0.00111 -0.01771 -0.13716 -0.00825 11 1PY 0.00241 -0.00154 -0.00276 -0.01454 -0.14443 12 1PZ 0.02432 -0.00540 -0.04768 -0.28342 -0.01763 13 4 C 1S 0.26343 -0.00831 -0.05094 -0.28164 -0.21204 14 1PX -0.04703 0.00921 0.00236 -0.00134 -0.10239 15 1PY -0.17958 0.00211 0.03244 0.17859 -0.24018 16 1PZ -0.09837 0.00663 0.00085 -0.00149 -0.21325 17 5 C 1S -0.00628 0.20704 -0.35289 0.05652 0.00128 18 1PX 0.00431 -0.07662 0.00536 0.00109 0.00114 19 1PY -0.00504 -0.21837 -0.25880 0.04127 -0.00595 20 1PZ 0.00187 -0.14114 0.01342 0.00082 -0.00268 21 6 H 1S -0.00838 0.07407 -0.27248 0.03988 -0.00100 22 7 C 1S 0.00637 0.20704 0.35290 -0.05648 0.00127 23 1PX -0.00432 -0.07662 -0.00537 -0.00107 0.00114 24 1PY -0.00502 0.21835 -0.25879 0.04132 0.00596 25 1PZ -0.00188 -0.14117 -0.01338 -0.00084 -0.00269 26 8 H 1S 0.00841 0.07407 0.27248 -0.03988 -0.00101 27 9 H 1S 0.21452 -0.00578 -0.00432 -0.00300 0.25140 28 10 H 1S -0.21452 -0.00578 0.00433 0.00300 0.25140 29 11 C 1S 0.23704 0.00257 0.05156 0.35241 -0.14036 30 1PX 0.03678 0.00137 0.00055 -0.01577 0.08398 31 1PY -0.14265 0.00208 -0.02807 -0.19320 -0.16551 32 1PZ 0.07515 -0.00810 -0.00957 -0.03246 0.17361 33 12 H 1S 0.10924 0.00709 0.03650 0.20336 -0.08991 34 13 H 1S 0.10844 0.00061 0.02825 0.20240 -0.08877 35 14 C 1S -0.23705 0.00260 -0.05155 -0.35241 -0.14035 36 1PX -0.03676 0.00138 -0.00058 0.01564 0.08393 37 1PY -0.14269 -0.00207 -0.02806 -0.19318 0.16560 38 1PZ -0.07508 -0.00811 0.00961 0.03263 0.17354 39 15 H 1S -0.10923 0.00712 -0.03651 -0.20336 -0.08988 40 16 H 1S -0.10846 0.00062 -0.02825 -0.20241 -0.08880 41 17 O 1S 0.00946 -0.36202 0.13711 -0.02251 -0.00644 42 1PX 0.00392 0.06760 0.17780 -0.03196 0.00943 43 1PY -0.00207 -0.17293 -0.06395 0.01067 -0.00889 44 1PZ 0.00320 0.14493 0.35125 -0.05926 0.00352 45 18 O 1S -0.00949 -0.36201 -0.13712 0.02246 -0.00643 46 1PX -0.00395 0.06761 -0.17780 0.03198 0.00944 47 1PY -0.00209 0.17295 -0.06399 0.01071 0.00889 48 1PZ -0.00324 0.14490 -0.35124 0.05925 0.00354 49 19 C 1S -0.00004 0.48699 0.00000 0.00002 0.01463 50 1PX 0.00000 0.05383 0.00000 0.00001 0.01522 51 1PY 0.00580 0.00001 0.29338 -0.04964 -0.00001 52 1PZ 0.00000 0.11572 -0.00002 0.00000 -0.00990 53 20 H 1S -0.00002 0.25439 0.00000 0.00001 0.01472 54 21 H 1S -0.00001 0.25276 0.00000 -0.00001 -0.01193 55 22 H 1S 0.11285 0.00235 -0.03062 -0.17395 -0.15868 56 23 H 1S -0.11284 0.00233 0.03061 0.17394 -0.15868 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 0.00035 -0.01948 0.03673 0.23653 0.00538 2 1PX 0.02440 -0.12727 0.06316 0.08390 0.03666 3 1PY 0.02286 -0.15539 0.11174 0.11180 0.00210 4 1PZ 0.02816 -0.22332 0.18926 0.17402 -0.01620 5 2 C 1S 0.00338 -0.02457 0.01276 -0.23950 -0.00092 6 1PX 0.01351 -0.01750 -0.00872 0.03851 0.06599 7 1PY 0.04075 -0.27824 0.20981 -0.20333 0.00552 8 1PZ -0.00475 -0.00319 0.02779 0.08084 -0.02286 9 3 C 1S 0.00341 -0.02455 0.01277 0.23949 -0.00175 10 1PX 0.01350 -0.01762 -0.00860 -0.03747 0.06607 11 1PY -0.04078 0.27824 -0.20978 -0.20338 -0.00482 12 1PZ -0.00478 -0.00325 0.02789 -0.08121 -0.02267 13 4 C 1S 0.00030 -0.01948 0.03675 -0.23651 0.00619 14 1PX 0.02441 -0.12740 0.06322 -0.08346 0.03697 15 1PY -0.02281 0.15525 -0.11167 0.11171 -0.00247 16 1PZ 0.02816 -0.22337 0.18927 -0.17429 -0.01554 17 5 C 1S 0.09837 0.01494 -0.00168 0.01374 0.00783 18 1PX -0.12845 0.09210 0.15811 -0.01339 -0.15682 19 1PY 0.28955 0.01421 -0.02541 0.00935 -0.20710 20 1PZ -0.23230 -0.09849 -0.07948 -0.02208 -0.25175 21 6 H 1S 0.30056 0.03203 -0.01383 0.02574 0.04013 22 7 C 1S 0.09837 0.01494 -0.00168 -0.01385 0.00790 23 1PX -0.12845 0.09210 0.15811 0.01312 -0.15687 24 1PY -0.28959 -0.01422 0.02539 0.00971 0.20702 25 1PZ -0.23225 -0.09848 -0.07948 0.02181 -0.25188 26 8 H 1S 0.30055 0.03203 -0.01383 -0.02575 0.04025 27 9 H 1S 0.02836 -0.19264 0.14241 0.26279 0.00253 28 10 H 1S 0.02832 -0.19264 0.14242 -0.26278 0.00343 29 11 C 1S -0.00690 -0.00575 0.00697 -0.18562 -0.00373 30 1PX 0.01822 0.06015 -0.08848 0.09031 0.17214 31 1PY -0.02259 0.12493 -0.09069 0.06271 -0.00392 32 1PZ -0.03371 0.16194 -0.12018 0.18661 -0.09628 33 12 H 1S 0.03155 -0.09939 0.05910 -0.17591 0.11457 34 13 H 1S -0.00682 -0.08046 0.08784 -0.17291 -0.10557 35 14 C 1S -0.00690 -0.00573 0.00698 0.18560 -0.00438 36 1PX 0.01824 0.06013 -0.08848 -0.08751 0.17252 37 1PY 0.02255 -0.12482 0.09065 0.06262 0.00354 38 1PZ -0.03374 0.16199 -0.12024 -0.18805 -0.09555 39 15 H 1S 0.03158 -0.09925 0.05898 0.17749 0.11401 40 16 H 1S -0.00681 -0.08058 0.08796 0.17136 -0.10614 41 17 O 1S 0.18728 0.02837 -0.00171 -0.00635 0.15841 42 1PX 0.01270 0.22769 0.29199 0.00898 0.17735 43 1PY 0.32948 0.03222 -0.01854 -0.00880 0.01214 44 1PZ 0.04252 -0.08448 -0.13625 0.02814 0.37357 45 18 O 1S 0.18728 0.02838 -0.00171 0.00652 0.15838 46 1PX 0.01269 0.22769 0.29199 -0.00860 0.17739 47 1PY -0.32948 -0.03223 0.01852 -0.00861 -0.01204 48 1PZ 0.04256 -0.08448 -0.13626 -0.02759 0.37370 49 19 C 1S 0.11940 0.01096 -0.01615 -0.00013 -0.14556 50 1PX 0.13098 0.34066 0.41446 -0.00003 -0.14142 51 1PY 0.00003 -0.00001 -0.00002 0.02919 -0.00009 52 1PZ 0.29713 -0.13403 -0.22216 -0.00040 -0.28760 53 20 H 1S 0.17515 0.21537 0.24232 -0.00013 -0.20437 54 21 H 1S 0.18111 -0.19499 -0.27115 -0.00030 -0.19257 55 22 H 1S 0.02891 -0.20592 0.16169 -0.27061 0.00319 56 23 H 1S 0.02894 -0.20590 0.16170 0.27062 0.00221 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 -0.01840 -0.00066 -0.00630 -0.03078 -0.00776 2 1PX -0.00072 0.10585 -0.09183 0.13996 0.01621 3 1PY -0.00813 -0.00384 0.34443 0.02476 0.02515 4 1PZ -0.01239 -0.05395 -0.19315 0.28759 0.01127 5 2 C 1S 0.01438 0.00086 -0.02388 -0.07355 0.00367 6 1PX 0.00792 0.16312 0.17765 -0.00789 0.00479 7 1PY 0.02152 -0.00243 -0.03134 0.46261 -0.00141 8 1PZ -0.00737 -0.08032 0.37042 -0.02808 -0.01027 9 3 C 1S -0.01438 -0.00026 -0.02388 0.07354 0.00370 10 1PX -0.00793 0.16317 0.17790 0.00770 0.00481 11 1PY 0.02152 0.00329 0.03152 0.46262 0.00157 12 1PZ 0.00737 -0.08019 0.37029 0.02794 -0.01028 13 4 C 1S 0.01840 0.00042 -0.00630 0.03078 -0.00775 14 1PX 0.00073 0.10632 -0.09163 -0.14011 0.01619 15 1PY -0.00811 0.00337 -0.34453 0.02461 -0.02512 16 1PZ 0.01239 -0.05296 -0.19305 -0.28754 0.01117 17 5 C 1S 0.18961 -0.02343 0.00011 -0.00475 0.04135 18 1PX -0.15747 0.05987 -0.00691 -0.00046 0.05138 19 1PY 0.13191 0.08375 0.00656 -0.00161 -0.42558 20 1PZ -0.28923 0.12139 0.00610 0.00221 0.08114 21 6 H 1S 0.33102 -0.02644 0.00226 -0.00290 -0.26193 22 7 C 1S -0.18961 -0.02336 0.00009 0.00473 0.04134 23 1PX 0.15747 0.05981 -0.00691 0.00040 0.05139 24 1PY 0.13197 -0.08378 -0.00655 -0.00178 0.42559 25 1PZ 0.28919 0.12130 0.00612 -0.00219 0.08107 26 8 H 1S -0.33102 -0.02632 0.00224 0.00299 -0.26193 27 9 H 1S -0.02323 -0.00156 -0.04385 -0.30648 0.00009 28 10 H 1S 0.02323 -0.00042 -0.04386 0.30648 0.00019 29 11 C 1S 0.02127 0.00089 0.00181 0.04454 0.01083 30 1PX -0.02059 0.43548 -0.12108 0.07680 0.02899 31 1PY -0.00825 0.00027 0.28910 0.01145 0.03217 32 1PZ -0.00434 -0.21032 -0.24766 0.16885 0.01161 33 12 H 1S 0.00148 0.26673 0.03456 -0.05406 -0.00384 34 13 H 1S 0.02555 -0.26854 0.03452 -0.04738 -0.02348 35 14 C 1S -0.02128 0.00004 0.00181 -0.04454 0.01082 36 1PX 0.02060 0.43600 -0.12120 -0.07648 0.02889 37 1PY -0.00821 -0.00095 -0.28923 0.01137 -0.03217 38 1PZ 0.00436 -0.20921 -0.24745 -0.16903 0.01160 39 15 H 1S -0.00145 0.26598 0.03441 0.05417 -0.00384 40 16 H 1S -0.02555 -0.26926 0.03467 0.04730 -0.02343 41 17 O 1S -0.08015 -0.07741 -0.00283 0.00353 0.13943 42 1PX 0.15084 -0.04732 -0.01266 -0.00662 0.00987 43 1PY -0.12113 -0.03909 -0.00167 0.01064 0.33766 44 1PZ 0.33408 -0.16360 0.00133 0.00074 0.00273 45 18 O 1S 0.08016 -0.07745 -0.00283 -0.00359 0.13944 46 1PX -0.15083 -0.04728 -0.01269 0.00657 0.00988 47 1PY -0.12118 0.03911 0.00166 0.01076 -0.33769 48 1PZ -0.33402 -0.16348 0.00132 -0.00075 0.00278 49 19 C 1S -0.00001 0.04999 0.00638 0.00002 -0.07234 50 1PX -0.00001 0.09658 -0.00007 -0.00002 0.16122 51 1PY 0.37239 -0.00006 0.00001 -0.00764 0.00004 52 1PZ -0.00004 0.05320 0.00425 -0.00006 0.37261 53 20 H 1S -0.00002 0.09976 0.00419 -0.00001 0.12190 54 21 H 1S -0.00001 0.02453 0.00018 -0.00003 0.13484 55 22 H 1S 0.01849 -0.00163 -0.03219 -0.20002 0.01755 56 23 H 1S -0.01849 -0.00303 -0.03220 0.20002 0.01762 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 0.00056 -0.06451 0.00086 -0.00087 0.00276 2 1PX -0.00130 0.10459 -0.02029 0.09224 0.02727 3 1PY -0.00004 0.26024 -0.01340 -0.00120 0.00180 4 1PZ -0.00597 0.21479 -0.02191 -0.05364 -0.01305 5 2 C 1S 0.00075 0.01796 0.00287 0.00115 0.00039 6 1PX 0.00607 -0.04481 -0.00616 0.20522 0.06963 7 1PY -0.00628 -0.03113 -0.00259 -0.00647 0.00249 8 1PZ 0.00014 -0.09660 0.01695 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16 1PZ -0.00031 -0.00412 0.39820 -0.01651 -0.02140 17 5 C 1S -0.04905 -0.30695 0.00210 0.03232 0.01212 18 1PX 0.14113 0.07702 -0.00001 -0.00543 -0.00988 19 1PY -0.41243 -0.29924 0.00185 0.03179 0.03318 20 1PZ 0.26459 0.14179 0.00030 -0.01630 -0.02433 21 6 H 1S 0.47439 0.50962 -0.00244 -0.05852 -0.05070 22 7 C 1S 0.04886 -0.30699 0.00211 0.03289 -0.01041 23 1PX -0.14109 0.07713 -0.00002 -0.00594 0.00959 24 1PY -0.41228 0.29954 -0.00188 -0.03345 0.03147 25 1PZ -0.26443 0.14192 0.00028 -0.01752 0.02344 26 8 H 1S -0.47408 0.50995 -0.00248 -0.06102 0.04757 27 9 H 1S 0.00506 0.02259 -0.08474 0.34681 0.02164 28 10 H 1S -0.00511 0.02258 -0.08473 0.34741 -0.00435 29 11 C 1S 0.02624 -0.04325 -0.08307 -0.23218 0.02773 30 1PX 0.03563 0.05467 -0.04412 0.03853 0.42176 31 1PY -0.00144 0.02273 0.04877 0.09927 -0.00116 32 1PZ -0.02657 -0.01366 -0.09507 0.08512 -0.22014 33 12 H 1S -0.04851 -0.01716 0.02167 0.21217 -0.38255 34 13 H 1S 0.01222 0.08491 0.02506 0.20872 0.33723 35 14 C 1S -0.02627 -0.04331 -0.08305 -0.23061 -0.03951 36 1PX -0.03550 0.05464 -0.04371 0.05959 -0.41947 37 1PY -0.00143 -0.02276 -0.04882 -0.09906 -0.00584 38 1PZ 0.02649 -0.01349 -0.09524 0.07412 0.22379 39 15 H 1S 0.04838 -0.01707 0.02136 0.19269 0.39286 40 16 H 1S -0.01205 0.08492 0.02535 0.22557 -0.32616 41 17 O 1S -0.02837 -0.00149 -0.00043 0.00051 0.00219 42 1PX 0.00172 -0.04251 -0.00061 0.00566 0.00031 43 1PY 0.07058 0.05120 0.00022 -0.00522 -0.00497 44 1PZ 0.00195 -0.07930 0.00201 0.00643 0.00151 45 18 O 1S 0.02837 -0.00151 -0.00042 0.00062 -0.00216 46 1PX -0.00174 -0.04251 -0.00061 0.00566 -0.00002 47 1PY 0.07055 -0.05126 -0.00021 0.00547 -0.00470 48 1PZ -0.00201 -0.07929 0.00201 0.00650 -0.00116 49 19 C 1S 0.00002 0.07478 -0.00682 0.00509 0.00011 50 1PX 0.00000 -0.00696 0.00552 -0.00814 -0.00020 51 1PY 0.05695 -0.00002 0.00000 0.00013 -0.00511 52 1PZ -0.00002 -0.03395 -0.00814 0.01832 0.00046 53 20 H 1S -0.00001 -0.03250 0.00029 0.00138 0.00004 54 21 H 1S -0.00001 -0.02321 0.01555 -0.02619 -0.00064 55 22 H 1S -0.00521 0.02088 -0.28359 0.21124 -0.01143 56 23 H 1S 0.00521 0.02089 -0.28357 0.21050 0.02181 51 52 53 54 55 V V V V V Eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 1 1 C 1S -0.36098 0.05934 0.30032 0.04390 0.07371 2 1PX 0.03280 0.03894 0.03924 0.06950 -0.19481 3 1PY -0.12298 0.07254 -0.02777 -0.18858 -0.14982 4 1PZ 0.06703 0.08104 0.07694 0.14887 -0.40585 5 2 C 1S 0.28433 -0.20168 0.06714 0.26155 -0.14522 6 1PX 0.07797 0.02354 -0.07042 0.05364 -0.03373 7 1PY -0.04681 -0.26597 0.20630 0.22400 0.29680 8 1PZ 0.17346 0.05121 -0.14339 0.10380 -0.07323 9 3 C 1S -0.28431 -0.20168 -0.06718 -0.26153 0.14476 10 1PX -0.07801 0.02342 0.07036 -0.05377 0.03323 11 1PY -0.04706 0.26596 0.20642 0.22397 0.29689 12 1PZ -0.17347 0.05108 0.14332 -0.10382 0.07237 13 4 C 1S 0.36107 0.05942 -0.30029 -0.04395 -0.07271 14 1PX -0.03276 0.03900 -0.03923 -0.06943 0.19504 15 1PY -0.12307 -0.07250 -0.02784 -0.18862 -0.15037 16 1PZ -0.06701 0.08106 -0.07690 -0.14880 0.40598 17 5 C 1S 0.00367 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0.04815 37 1PY -0.00262 0.16071 -0.11662 -0.03981 -0.04730 38 1PZ 0.04753 -0.10232 0.11131 -0.12976 0.10185 39 15 H 1S 0.15054 -0.22544 0.22531 -0.19281 0.01117 40 16 H 1S 0.21638 -0.23507 0.24949 -0.21332 0.00944 41 17 O 1S 0.00063 0.00009 0.00037 -0.00053 0.00006 42 1PX 0.00023 -0.00188 -0.00054 -0.00036 0.00029 43 1PY -0.00159 0.00132 -0.00046 0.00130 -0.00031 44 1PZ 0.00053 -0.00305 0.00119 -0.00057 -0.00007 45 18 O 1S -0.00064 0.00009 -0.00037 0.00053 -0.00006 46 1PX -0.00023 -0.00188 0.00055 0.00036 -0.00029 47 1PY -0.00159 -0.00132 -0.00045 0.00130 -0.00030 48 1PZ -0.00051 -0.00305 -0.00119 0.00056 0.00008 49 19 C 1S -0.00002 -0.00228 0.00001 0.00000 -0.00003 50 1PX 0.00001 0.00287 -0.00001 0.00000 0.00002 51 1PY -0.00233 0.00000 -0.00044 0.00178 -0.00082 52 1PZ -0.00002 -0.00618 0.00001 0.00000 -0.00003 53 20 H 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 54 21 H 1S 0.00004 0.01002 -0.00002 -0.00001 0.00006 55 22 H 1S -0.27174 -0.14573 0.26919 0.07902 -0.33651 56 23 H 1S 0.27167 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861617 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.254872 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866639 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861635 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.396645 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.396648 19 C 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 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.797010 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.869915 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867523 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859980 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859978 Mulliken charges: 1 1 C -0.163042 2 C -0.127564 3 C -0.127554 4 C -0.163053 5 C -0.021487 6 H 0.185151 7 C -0.021477 8 H 0.185152 9 H 0.133932 10 H 0.133930 11 C -0.254883 12 H 0.133355 13 H 0.138383 14 C -0.254872 15 H 0.133361 16 H 0.138365 17 O -0.396645 18 O -0.396648 19 C 0.202990 20 H 0.130085 21 H 0.132477 22 H 0.140020 23 H 0.140022 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023020 2 C 0.006367 3 C 0.006378 4 C -0.023032 5 C 0.163663 7 C 0.163676 11 C 0.016855 14 C 0.016854 17 O -0.396645 18 O -0.396648 19 C 0.465553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7093 Y= -0.0003 Z= -0.9652 Tot= 1.1978 N-N= 3.607281420785D+02 E-N=-6.454693787751D+02 KE=-3.713611014651D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176865 -1.008460 2 O -1.071746 -1.115337 3 O -1.066925 -0.858716 4 O -0.975834 -0.928204 5 O -0.953993 -0.994817 6 O -0.948975 -0.985811 7 O -0.881860 -0.795644 8 O -0.810620 -0.722672 9 O -0.798770 -0.821168 10 O -0.760232 -0.786401 11 O -0.656946 -0.597408 12 O -0.633785 -0.622468 13 O -0.627013 -0.593539 14 O -0.588648 -0.651772 15 O -0.578642 -0.479470 16 O -0.574407 -0.507425 17 O -0.573374 -0.582839 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 -0.440319 24 O -0.462759 -0.485115 25 O -0.457232 -0.317055 26 O -0.428376 -0.446913 27 O -0.417008 -0.443574 28 O -0.412677 -0.450065 29 O -0.321350 -0.379977 30 O -0.316963 -0.255734 31 V 0.022880 -0.301518 32 V 0.032189 -0.251490 33 V 0.054581 -0.180186 34 V 0.076582 -0.141256 35 V 0.082435 -0.261576 36 V 0.104518 -0.126046 37 V 0.145732 -0.211860 38 V 0.152717 -0.222087 39 V 0.157019 -0.099338 40 V 0.169962 -0.200893 41 V 0.170992 -0.218040 42 V 0.179717 -0.268847 43 V 0.182635 -0.196443 44 V 0.187451 -0.243367 45 V 0.194275 -0.268779 46 V 0.204925 -0.217731 47 V 0.206470 -0.247366 48 V 0.212130 -0.215999 49 V 0.216763 -0.259473 50 V 0.217194 -0.243573 51 V 0.221947 -0.265444 52 V 0.228780 -0.257970 53 V 0.232440 -0.255522 54 V 0.236016 -0.236383 55 V 0.242284 -0.194118 56 V 0.242383 -0.226676 Total kinetic energy from orbitals=-3.713611014651D+01 1|1| IMPERIAL COLLEGE-CHWS-281|SP|RPM6|ZDO|C9H12O2|SPK15|26-Jan-2018|0 ||# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||re actants_SP||0,1|C,0,-0.882824,0.731347,1.560042|C,0,-1.55821,1.421005, 0.628957|C,0,-1.557598,-1.420913,0.629646|C,0,-0.882377,-0.730512,1.56 0301|C,0,1.188325,0.672567,-1.403262|H,0,0.733224,1.449341,-1.976576|C ,0,1.188374,-0.672897,-1.403043|H,0,0.733312,-1.449888,-1.976096|H,0,- 1.561055,-2.50958,0.61279|H,0,-1.562321,2.509664,0.611709|C,0,-2.35989 8,-0.771917,-0.458554|H,0,-1.986909,-1.137845,-1.437817|H,0,-3.407306, -1.134773,-0.384646|C,0,-2.35965,0.771136,-0.459357|H,0,-1.985477,1.13 5945,-1.438595|H,0,-3.40702,1.134383,-0.386965|O,0,2.00206,1.166898,-0 .372183|O,0,2.002151,-1.166835,-0.37181|C,0,2.50694,0.000166,0.342581| H,0,3.601537,0.000197,0.273486|H,0,2.075262,0.000312,1.352599|H,0,-0.3 0924,-1.224626,2.341641|H,0,-0.31021,1.226086,2.34137||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0561796|RMSD=3.308e-009|Dipole=-0.3433119,-0 .0001428,-0.3228041|PG=C01 [X(C9H12O2)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE 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 Fri Jan 26 13:31:22 2018.