Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5400. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extensi on\ex_productenergy_vhp115.chk Default route: MaxDisk=10GB ----------------------------------------------- # pm6 geom=connectivity integral=grid=ultrafine ----------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.67078 2.30341 0.32721 C -1.0261 1.04994 -0.47118 C 0.50182 1.02454 -0.876 C 0.62701 2.27948 -0.01324 H -1.6953 1.22645 -1.34048 H 0.65891 1.20293 -1.9627 H 1.50237 2.8522 0.18671 H -1.30988 2.90977 0.92456 C 1.31199 -0.17713 -0.47159 C -1.52854 -0.11319 0.34539 O 1.04457 -1.34746 -0.59899 O -1.41143 -0.33518 1.52475 O 2.51547 0.24534 0.0424 O -2.23466 -0.93762 -0.49933 C 3.4305 -0.79558 0.48442 H 3.01698 -1.27541 1.37756 H 3.58282 -1.52762 -0.31511 H 4.34181 -0.23107 0.70705 C -2.67826 -2.20974 0.04803 H -1.81504 -2.88411 0.07806 H -3.10357 -2.07073 1.0474 H -3.42801 -2.53812 -0.67838 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670781 2.303408 0.327209 2 6 0 -1.026099 1.049939 -0.471178 3 6 0 0.501820 1.024543 -0.876003 4 6 0 0.627007 2.279478 -0.013243 5 1 0 -1.695295 1.226448 -1.340477 6 1 0 0.658910 1.202929 -1.962697 7 1 0 1.502368 2.852204 0.186705 8 1 0 -1.309882 2.909769 0.924559 9 6 0 1.311985 -0.177131 -0.471594 10 6 0 -1.528543 -0.113193 0.345387 11 8 0 1.044566 -1.347458 -0.598993 12 8 0 -1.411427 -0.335184 1.524746 13 8 0 2.515472 0.245337 0.042400 14 8 0 -2.234660 -0.937617 -0.499330 15 6 0 3.430497 -0.795584 0.484420 16 1 0 3.016975 -1.275411 1.377555 17 1 0 3.582822 -1.527624 -0.315107 18 1 0 4.341808 -0.231066 0.707051 19 6 0 -2.678258 -2.209738 0.048031 20 1 0 -1.815036 -2.884114 0.078056 21 1 0 -3.103571 -2.070731 1.047400 22 1 0 -3.428005 -2.538124 -0.678383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528024 0.000000 3 C 2.111447 1.580843 0.000000 4 C 1.341914 2.110505 1.528034 0.000000 5 H 2.233976 1.111152 2.254732 2.874632 0.000000 6 H 2.867543 2.255502 1.112386 2.227184 2.435158 7 H 2.245773 3.173975 2.338972 1.065012 3.898771 8 H 1.064402 2.342559 3.174644 2.242382 2.848245 9 C 3.274526 2.640518 1.504638 2.591179 3.430557 10 C 2.564380 1.507350 2.628424 3.240353 2.159764 11 O 4.138730 3.170410 2.449019 3.697583 3.831661 12 O 2.990789 2.459828 3.357524 3.654734 3.275481 13 O 3.803811 3.667952 2.346363 2.776171 4.539327 14 O 3.692307 2.326326 3.388256 4.333027 2.383615 15 C 5.142854 4.917354 3.706853 4.190851 5.804533 16 H 5.245066 5.017122 4.085868 4.503721 5.987694 17 H 5.760427 5.283024 4.039893 4.829285 6.041094 18 H 5.629732 5.643015 4.339138 4.541079 6.539368 19 C 4.947362 3.691165 4.628964 5.575087 3.834259 20 H 5.318062 4.049797 4.642806 5.712669 4.350091 21 H 5.056702 4.044818 5.126309 5.828078 4.307736 22 H 5.661619 4.322763 5.308029 6.332047 4.196743 6 7 8 9 10 6 H 0.000000 7 H 2.837509 0.000000 8 H 3.889176 2.908005 0.000000 9 C 2.134118 3.105877 4.283968 0.000000 10 C 3.441566 4.243251 3.085701 2.956374 0.000000 11 O 2.917686 4.296983 5.097903 1.207232 3.006020 12 O 4.337551 4.521062 3.301554 3.380433 1.205771 13 O 2.895552 2.800528 4.744548 1.375155 4.071167 14 O 3.885374 5.366448 4.205360 3.627368 1.375436 15 C 4.202872 4.136747 6.032790 2.405107 5.007701 16 H 4.781205 4.555147 6.036773 2.744551 4.803942 17 H 4.326631 4.874730 6.720549 2.646700 5.344429 18 H 4.769448 4.223711 6.469448 3.251452 5.882662 19 C 5.179383 6.566591 5.371229 4.508164 2.409516 20 H 5.195094 6.627392 5.877145 4.172305 2.798490 21 H 5.825272 6.796378 5.295072 5.038869 2.608734 22 H 5.687514 7.356126 6.060974 5.299486 3.245975 11 12 13 14 15 11 O 0.000000 12 O 3.401010 0.000000 13 O 2.260961 4.237321 0.000000 14 O 3.306240 2.266610 4.925100 0.000000 15 C 2.677875 4.973779 1.454706 5.751690 0.000000 16 H 2.793265 4.529507 2.084903 5.587170 1.094954 17 H 2.560429 5.454310 2.100104 5.850226 1.094682 18 H 3.718049 5.811986 2.001056 6.723429 1.094867 19 C 3.875769 2.701759 5.744759 1.454192 6.285472 20 H 3.316177 2.958523 5.343036 2.073236 5.660628 21 H 4.521147 2.470493 6.160182 2.105072 6.681092 22 H 4.629026 3.711241 6.602432 2.004434 7.171304 16 17 18 19 20 16 H 0.000000 17 H 1.802470 0.000000 18 H 1.815328 1.817121 0.000000 19 C 5.922523 6.308587 7.323304 0.000000 20 H 5.255945 5.579562 6.733575 1.095827 0.000000 21 H 6.180827 6.845381 7.676840 1.094967 1.805974 22 H 6.881794 7.092586 8.222648 1.094365 1.814822 21 22 21 H 0.000000 22 H 1.817152 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.170582 2.403139 0.362290 2 6 0 -0.770706 1.269472 -0.468076 3 6 0 0.724181 0.920290 -0.845504 4 6 0 1.098563 2.104193 0.045058 5 1 0 -1.366438 1.600777 -1.345571 6 1 0 0.940211 1.077974 -1.925258 7 1 0 2.072392 2.470411 0.272637 8 1 0 -0.676558 3.123787 0.960292 9 6 0 1.246171 -0.434718 -0.451280 10 6 0 -1.530759 0.229723 0.315089 11 8 0 0.734926 -1.517123 -0.607601 12 8 0 -1.490625 -0.031416 1.491558 13 8 0 2.500821 -0.291322 0.093094 14 8 0 -2.379498 -0.408411 -0.559125 15 6 0 3.159088 -1.512736 0.530132 16 1 0 2.631875 -1.905991 1.405530 17 1 0 3.167239 -2.247357 -0.281406 18 1 0 4.165729 -1.162683 0.780870 19 6 0 -3.099701 -1.562937 -0.046239 20 1 0 -2.403597 -2.408670 -0.014431 21 1 0 -3.506976 -1.351296 0.947887 22 1 0 -3.886399 -1.709338 -0.792769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3655287 0.7244207 0.5532707 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.0741966748 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.206865052137 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9948 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18991 -1.18164 -1.14715 -1.12625 -1.12089 Alpha occ. eigenvalues -- -0.98252 -0.96901 -0.88950 -0.87731 -0.77799 Alpha occ. eigenvalues -- -0.76809 -0.69247 -0.67138 -0.65036 -0.63353 Alpha occ. eigenvalues -- -0.61859 -0.60845 -0.59677 -0.58219 -0.54401 Alpha occ. eigenvalues -- -0.54081 -0.53036 -0.52115 -0.50873 -0.48644 Alpha occ. eigenvalues -- -0.47924 -0.47232 -0.45632 -0.42137 -0.41919 Alpha occ. eigenvalues -- -0.41377 -0.40335 -0.38738 Alpha virt. eigenvalues -- 0.01075 0.01411 0.02220 0.03831 0.04856 Alpha virt. eigenvalues -- 0.08269 0.09194 0.10488 0.11126 0.12363 Alpha virt. eigenvalues -- 0.12705 0.13742 0.16145 0.16628 0.17869 Alpha virt. eigenvalues -- 0.18550 0.18980 0.19077 0.19140 0.19759 Alpha virt. eigenvalues -- 0.19816 0.20554 0.20962 0.21115 0.21284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135353 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212027 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.211233 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.117206 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.813067 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814919 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.827116 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828971 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.383511 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.378888 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.500299 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.492192 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.423157 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.428425 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177382 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848394 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.849379 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842620 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 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.177068 0.000000 0.000000 0.000000 20 H 0.000000 0.845553 0.000000 0.000000 21 H 0.000000 0.000000 0.847935 0.000000 22 H 0.000000 0.000000 0.000000 0.845304 Mulliken charges: 1 1 C -0.135353 2 C -0.212027 3 C -0.211233 4 C -0.117206 5 H 0.186933 6 H 0.185081 7 H 0.172884 8 H 0.171029 9 C 0.616489 10 C 0.621112 11 O -0.500299 12 O -0.492192 13 O -0.423157 14 O -0.428425 15 C -0.177382 16 H 0.151606 17 H 0.150621 18 H 0.157380 19 C -0.177068 20 H 0.154447 21 H 0.152065 22 H 0.154696 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035677 2 C -0.025094 3 C -0.026152 4 C 0.055677 9 C 0.616489 10 C 0.621112 11 O -0.500299 12 O -0.492192 13 O -0.423157 14 O -0.428425 15 C 0.282225 19 C 0.284139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9863 Y= 1.0499 Z= -1.3203 Tot= 1.9541 N-N= 4.280741966748D+02 E-N=-7.715446336164D+02 KE=-3.968065223134D+01 1|1| IMPERIAL COLLEGE-CHWS-281|SP|RPM6|ZDO|C8H10O4|VHP115|15-Dec-2017| 0||# pm6 geom=connectivity integral=grid=ultrafine||Title Card Require d||0,1|C,0,-0.670781,2.303408,0.327209|C,0,-1.026099,1.049939,-0.47117 8|C,0,0.50182,1.024543,-0.876003|C,0,0.627007,2.279478,-0.013243|H,0,- 1.695295,1.226448,-1.340477|H,0,0.65891,1.202929,-1.962697|H,0,1.50236 8,2.852204,0.186705|H,0,-1.309882,2.909769,0.924559|C,0,1.311985,-0.17 7131,-0.471594|C,0,-1.528543,-0.113193,0.345387|O,0,1.044566,-1.347458 ,-0.598993|O,0,-1.411427,-0.335184,1.524746|O,0,2.515472,0.245337,0.04 24|O,0,-2.23466,-0.937617,-0.49933|C,0,3.430497,-0.795584,0.48442|H,0, 3.016975,-1.275411,1.377555|H,0,3.582822,-1.527624,-0.315107|H,0,4.341 808,-0.231066,0.707051|C,0,-2.678258,-2.209738,0.048031|H,0,-1.815036, -2.884114,0.078056|H,0,-3.103571,-2.070731,1.0474|H,0,-3.428005,-2.538 124,-0.678383||Version=EM64W-G09RevD.01|State=1-A|HF=-0.2068651|RMSD=2 .640e-009|Dipole=0.2798688,0.4764051,-0.5345485|PG=C01 [X(C8H10O4)]||@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE 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 Dec 15 14:30:41 2017.