Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8176. 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 04-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\oxyoxymomo.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint -------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.66685 -1.27236 0.00013 C -0.66685 -1.27236 0.00012 C -1.45903 -0.00001 -0.00003 C -0.66685 1.27236 0.00012 C 0.66685 1.27236 0.00013 C 1.45903 0. -0.00003 H 1.26593 -2.1874 0.00021 H -1.26592 -2.18741 0.0002 H -1.26594 2.18739 0.00019 H 1.26593 2.1874 0.00022 O -2.66805 0. -0.00021 O 2.66804 0. -0.00022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3337 estimate D2E/DX2 ! ! R2 R(1,6) 1.4988 estimate D2E/DX2 ! ! R3 R(1,7) 1.0937 estimate D2E/DX2 ! ! R4 R(2,3) 1.4988 estimate D2E/DX2 ! ! R5 R(2,8) 1.0937 estimate D2E/DX2 ! ! R6 R(3,4) 1.4988 estimate D2E/DX2 ! ! R7 R(3,11) 1.209 estimate D2E/DX2 ! ! R8 R(4,5) 1.3337 estimate D2E/DX2 ! ! R9 R(4,9) 1.0937 estimate D2E/DX2 ! ! R10 R(5,6) 1.4988 estimate D2E/DX2 ! ! R11 R(5,10) 1.0937 estimate D2E/DX2 ! ! R12 R(6,12) 1.209 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.9066 estimate D2E/DX2 ! ! A2 A(2,1,7) 123.2127 estimate D2E/DX2 ! ! A3 A(6,1,7) 114.8807 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.9067 estimate D2E/DX2 ! ! A5 A(1,2,8) 123.2125 estimate D2E/DX2 ! ! A6 A(3,2,8) 114.8808 estimate D2E/DX2 ! ! A7 A(2,3,4) 116.1868 estimate D2E/DX2 ! ! A8 A(2,3,11) 121.9073 estimate D2E/DX2 ! ! A9 A(4,3,11) 121.906 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.9064 estimate D2E/DX2 ! ! A11 A(3,4,9) 114.8801 estimate D2E/DX2 ! ! A12 A(5,4,9) 123.2135 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.9067 estimate D2E/DX2 ! ! A14 A(4,5,10) 123.213 estimate D2E/DX2 ! ! A15 A(6,5,10) 114.8803 estimate D2E/DX2 ! ! A16 A(1,6,5) 116.1868 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.9066 estimate D2E/DX2 ! ! A18 A(5,6,12) 121.9066 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0006 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9982 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9984 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0004 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0137 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9888 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9884 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0092 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0124 estimate D2E/DX2 ! ! D10 D(1,2,3,11) 179.9905 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.9887 estimate D2E/DX2 ! ! D12 D(8,2,3,11) -0.0085 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0122 estimate D2E/DX2 ! ! D14 D(2,3,4,9) -179.9891 estimate D2E/DX2 ! ! D15 D(11,3,4,5) -179.9906 estimate D2E/DX2 ! ! D16 D(11,3,4,9) 0.008 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0009 estimate D2E/DX2 ! ! D18 D(3,4,5,10) 179.9987 estimate D2E/DX2 ! ! D19 D(9,4,5,6) -179.9976 estimate D2E/DX2 ! ! D20 D(9,4,5,10) 0.0002 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.0138 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 179.9886 estimate D2E/DX2 ! ! D23 D(10,5,6,1) 179.9882 estimate D2E/DX2 ! ! D24 D(10,5,6,12) -0.0094 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666854 -1.272360 0.000128 2 6 0 -0.666849 -1.272361 0.000119 3 6 0 -1.459028 -0.000007 -0.000032 4 6 0 -0.666849 1.272361 0.000118 5 6 0 0.666851 1.272360 0.000130 6 6 0 1.459030 0.000001 -0.000026 7 1 0 1.265931 -2.187400 0.000211 8 1 0 -1.265921 -2.187406 0.000201 9 1 0 -1.265936 2.187393 0.000192 10 1 0 1.265933 2.187398 0.000218 11 8 0 -2.668049 0.000004 -0.000211 12 8 0 2.668042 0.000003 -0.000219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333703 0.000000 3 C 2.477550 1.498810 0.000000 4 C 2.873042 2.544722 1.498822 0.000000 5 C 2.544720 2.873040 2.477555 1.333700 0.000000 6 C 1.498815 2.477553 2.918058 2.477552 1.498815 7 H 1.093705 2.138442 3.494294 3.963027 3.511244 8 H 2.138441 1.093707 2.195906 3.511250 3.963028 9 H 3.963025 3.511240 2.195906 1.093704 2.138446 10 H 3.511242 3.963026 3.494303 2.138443 1.093706 11 O 3.569382 2.371437 1.209021 2.371433 3.569376 12 O 2.371426 3.569371 4.127070 3.569369 2.371425 6 7 8 9 10 6 C 0.000000 7 H 2.195908 0.000000 8 H 3.494296 2.531852 0.000000 9 H 3.494299 5.054618 4.374799 0.000000 10 H 2.195903 4.374798 5.054621 2.531869 0.000000 11 O 4.127079 4.501215 2.598216 2.598190 4.501212 12 O 1.209012 2.598201 4.501202 4.501206 2.598193 11 12 11 O 0.000000 12 O 5.336091 0.000000 Stoichiometry C6H4O2 Framework group C1[X(C6H4O2)] Deg. of freedom 30 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 -0.666854 1.272360 0.000128 2 6 0 0.666849 1.272361 0.000119 3 6 0 1.459028 0.000007 -0.000032 4 6 0 0.666849 -1.272361 0.000118 5 6 0 -0.666851 -1.272360 0.000130 6 6 0 -1.459030 -0.000001 -0.000026 7 1 0 -1.265931 2.187400 0.000211 8 1 0 1.265921 2.187406 0.000201 9 1 0 1.265936 -2.187393 0.000192 10 1 0 -1.265933 -2.187398 0.000218 11 8 0 2.668049 -0.000004 -0.000211 12 8 0 -2.668042 -0.000003 -0.000219 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2103138 1.6482553 1.2521457 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.260170986747 2.404412255371 0.000241749965 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 1.260162425862 2.404413856684 0.000224742429 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 2.757163508939 0.000013081294 -0.000060606217 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 1.260161875567 -2.404413807645 0.000222852703 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 -1.260165867862 -2.404411629507 0.000245529417 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 -2.757166950939 -0.000001405486 -0.000049267860 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 -2.392262251380 4.133587385556 0.000398597234 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 2.392244637620 4.133598176402 0.000379699972 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 2.392272037464 -4.133573820024 0.000362692437 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 -2.392266976880 -4.133582721139 0.000411825317 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 O11 Shell 11 SP 6 bf 29 - 32 5.041882087844 -0.000007967143 -0.000398867194 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 O12 Shell 12 SP 6 bf 33 - 36 -5.041868522312 -0.000004923490 -0.000413985004 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 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted basis functions of A symmetry. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 193.1395649825 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= 36 RedAO= F EigKep= 0.00D+00 NBF= 36 NBsUse= 36 1.00D-04 EigRej= 0.00D+00 NBFU= 36 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894535. 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) = -0.436314725612E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9981 ********************************************************************** 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) Virtual (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 -- -1.19970 -1.19563 -1.10727 -1.00744 -0.91465 Alpha occ. eigenvalues -- -0.82558 -0.80346 -0.64819 -0.64788 -0.63229 Alpha occ. eigenvalues -- -0.59186 -0.57916 -0.56141 -0.54185 -0.52517 Alpha occ. eigenvalues -- -0.52072 -0.43350 -0.43238 -0.40966 -0.38929 Alpha virt. eigenvalues -- -0.07678 -0.01140 0.00810 0.05271 0.07195 Alpha virt. eigenvalues -- 0.08861 0.09887 0.11753 0.12829 0.14575 Alpha virt. eigenvalues -- 0.15988 0.17865 0.17956 0.18819 0.18860 Alpha virt. eigenvalues -- 0.18994 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19970 -1.19563 -1.10727 -1.00744 -0.91465 1 1 C 1S 0.06843 0.10527 0.37106 -0.42402 -0.23253 2 1PX -0.06875 -0.03090 0.11734 -0.12420 0.16663 3 1PY -0.03776 -0.05788 -0.08997 -0.04076 0.09154 4 1PZ -0.00001 -0.00001 -0.00001 0.00000 0.00001 5 2 C 1S -0.06822 0.10541 0.37106 -0.42402 0.23253 6 1PX -0.06868 0.03104 -0.11734 0.12420 0.16663 7 1PY 0.03764 -0.05795 -0.08997 -0.04076 -0.09155 8 1PZ 0.00001 -0.00001 0.00000 0.00000 -0.00001 9 3 C 1S -0.32753 0.34734 0.21251 0.00000 0.35691 10 1PX -0.23240 0.20717 -0.25524 0.00000 -0.22175 11 1PY 0.00000 0.00000 0.00000 -0.20664 0.00000 12 1PZ 0.00003 -0.00003 0.00004 0.00000 0.00005 13 4 C 1S -0.06822 0.10541 0.37105 0.42402 0.23253 14 1PX -0.06868 0.03104 -0.11734 -0.12420 0.16662 15 1PY -0.03764 0.05795 0.08997 -0.04076 0.09154 16 1PZ 0.00001 -0.00001 0.00000 0.00000 -0.00001 17 5 C 1S 0.06843 0.10527 0.37106 0.42403 -0.23252 18 1PX -0.06875 -0.03090 0.11734 0.12420 0.16663 19 1PY 0.03776 0.05788 0.08997 -0.04076 -0.09155 20 1PZ -0.00001 -0.00001 -0.00001 0.00000 0.00001 21 6 C 1S 0.32825 0.34666 0.21252 0.00000 -0.35691 22 1PX -0.23283 -0.20669 0.25524 0.00000 -0.22175 23 1PY 0.00000 0.00000 0.00000 -0.20664 0.00000 24 1PZ -0.00003 -0.00003 0.00004 0.00000 -0.00005 25 7 H 1S 0.03401 0.03771 0.10192 -0.17267 -0.10831 26 8 H 1S -0.03394 0.03778 0.10192 -0.17267 0.10831 27 9 H 1S -0.03394 0.03778 0.10192 0.17267 0.10831 28 10 H 1S 0.03401 0.03771 0.10192 0.17268 -0.10831 29 11 O 1S -0.50500 0.49491 -0.22320 0.00000 -0.32391 30 1PX 0.24245 -0.24250 -0.00164 0.00000 -0.12097 31 1PY 0.00000 0.00000 0.00000 -0.06249 0.00000 32 1PZ -0.00004 0.00004 0.00000 0.00000 0.00002 33 12 O 1S 0.50602 0.49386 -0.22319 0.00000 0.32390 34 1PX 0.24295 0.24200 0.00165 0.00000 -0.12097 35 1PY 0.00000 0.00000 0.00000 -0.06249 0.00000 36 1PZ 0.00004 0.00004 0.00000 0.00000 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -0.82558 -0.80346 -0.64819 -0.64788 -0.63229 1 1 C 1S 0.29523 -0.16882 -0.02224 -0.02062 -0.20141 2 1PX -0.21969 -0.17221 0.21022 -0.31795 0.13311 3 1PY 0.00536 -0.26306 -0.24579 -0.14800 -0.16756 4 1PZ -0.00001 -0.00003 -0.00003 -0.00004 -0.00003 5 2 C 1S -0.29522 -0.16884 -0.02224 -0.02062 0.20141 6 1PX -0.21970 0.17220 -0.21022 0.31795 0.13311 7 1PY -0.00534 -0.26306 -0.24580 -0.14800 0.16755 8 1PZ 0.00001 -0.00003 -0.00003 -0.00004 0.00002 9 3 C 1S -0.00001 0.30703 -0.06883 0.00000 -0.18051 10 1PX 0.00000 -0.10623 -0.16902 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0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.81228 27 9 H 1S 0.00000 0.81228 28 10 H 1S 0.00000 0.00000 0.81228 29 11 O 1S 0.00000 0.00000 0.00000 1.85417 30 1PX 0.00000 0.00000 0.00000 0.00000 1.29045 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.88050 32 1PZ 0.00000 1.39514 33 12 O 1S 0.00000 0.00000 1.85417 34 1PX 0.00000 0.00000 0.00000 1.29046 35 1PY 0.00000 0.00000 0.00000 0.00000 1.88049 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 1PZ 1.39514 Gross orbital populations: 1 1 1 C 1S 1.14158 2 1PX 1.02312 3 1PY 1.09429 4 1PZ 0.97319 5 2 C 1S 1.14158 6 1PX 1.02312 7 1PY 1.09429 8 1PZ 0.97319 9 3 C 1S 1.10473 10 1PX 0.83881 11 1PY 0.88880 12 1PZ 0.65848 13 4 C 1S 1.14158 14 1PX 1.02312 15 1PY 1.09429 16 1PZ 0.97318 17 5 C 1S 1.14158 18 1PX 1.02313 19 1PY 1.09429 20 1PZ 0.97319 21 6 C 1S 1.10472 22 1PX 0.83881 23 1PY 0.88880 24 1PZ 0.65849 25 7 H 1S 0.81228 26 8 H 1S 0.81228 27 9 H 1S 0.81228 28 10 H 1S 0.81228 29 11 O 1S 1.85417 30 1PX 1.29045 31 1PY 1.88050 32 1PZ 1.39514 33 12 O 1S 1.85417 34 1PX 1.29046 35 1PY 1.88049 36 1PZ 1.39514 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.232178 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.232182 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.490827 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.232176 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.232186 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.490823 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.812279 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.812279 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.812280 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.812279 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.420257 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.420255 Mulliken charges: 1 1 C -0.232178 2 C -0.232182 3 C 0.509173 4 C -0.232176 5 C -0.232186 6 C 0.509177 7 H 0.187721 8 H 0.187721 9 H 0.187720 10 H 0.187721 11 O -0.420257 12 O -0.420255 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044458 2 C -0.044460 3 C 0.509173 4 C -0.044456 5 C -0.044465 6 C 0.509177 11 O -0.420257 12 O -0.420255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0008 Tot= 0.0008 N-N= 1.931395649825D+02 E-N=-3.355710482119D+02 KE=-2.286117844989D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.199696 -0.938691 2 O -1.195629 -0.943449 3 O -1.107274 -1.011897 4 O -1.007443 -0.957630 5 O -0.914647 -0.803837 6 O -0.825580 -0.755154 7 O -0.803455 -0.697237 8 O -0.648190 -0.532624 9 O -0.647882 -0.496872 10 O -0.632290 -0.545527 11 O -0.591856 -0.436978 12 O -0.579165 -0.518798 13 O -0.561409 -0.374785 14 O -0.541850 -0.410620 15 O -0.525172 -0.377580 16 O -0.520724 -0.412079 17 O -0.433498 -0.388146 18 O -0.432381 -0.340641 19 O -0.409655 -0.229875 20 O -0.389289 -0.258167 21 V -0.076778 -0.252412 22 V -0.011399 -0.258583 23 V 0.008098 -0.184631 24 V 0.052706 -0.190572 25 V 0.071951 -0.210759 26 V 0.088606 -0.208762 27 V 0.098873 -0.166185 28 V 0.117527 -0.142992 29 V 0.128293 -0.076579 30 V 0.145752 -0.029399 31 V 0.159877 -0.152324 32 V 0.178651 -0.235210 33 V 0.179559 -0.094597 34 V 0.188190 -0.239410 35 V 0.188605 -0.223030 36 V 0.189938 -0.227290 Total kinetic energy from orbitals=-2.286117844989D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106208 -0.000090076 -0.000003571 2 6 0.000105255 -0.000091808 -0.000002221 3 6 -0.000034161 0.000005428 0.000005911 4 6 0.000100466 0.000085636 -0.000002641 5 6 -0.000102862 0.000090757 -0.000003380 6 6 0.000022353 0.000000144 0.000006415 7 1 -0.000021817 -0.000000987 0.000000872 8 1 0.000021849 -0.000000500 0.000000500 9 1 0.000022303 0.000001720 0.000000815 10 1 -0.000022413 0.000000964 0.000000691 11 8 0.000022825 -0.000001120 -0.000001759 12 8 -0.000007590 -0.000000157 -0.000001632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106208 RMS 0.000046993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120512 RMS 0.000035343 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00782 0.00782 0.00782 0.01564 0.01590 Eigenvalues --- 0.01945 0.01962 0.02227 0.02314 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22846 Eigenvalues --- 0.24000 0.25000 0.25000 0.31139 0.31760 Eigenvalues --- 0.32502 0.32502 0.34388 0.34388 0.34388 Eigenvalues --- 0.34388 0.54795 0.58640 1.00418 1.00422 RFO step: Lambda=-1.88936167D-07 EMin= 7.81606391D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017831 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52033 -0.00012 0.00000 -0.00021 -0.00021 2.52013 R2 2.83235 0.00008 0.00000 0.00025 0.00025 2.83260 R3 2.06680 -0.00001 0.00000 -0.00003 -0.00003 2.06677 R4 2.83234 0.00008 0.00000 0.00025 0.00025 2.83259 R5 2.06681 -0.00001 0.00000 -0.00003 -0.00003 2.06677 R6 2.83236 0.00008 0.00000 0.00024 0.00024 2.83260 R7 2.28472 -0.00002 0.00000 -0.00002 -0.00002 2.28470 R8 2.52033 -0.00012 0.00000 -0.00020 -0.00020 2.52013 R9 2.06680 -0.00001 0.00000 -0.00003 -0.00003 2.06677 R10 2.83235 0.00008 0.00000 0.00025 0.00025 2.83260 R11 2.06681 -0.00001 0.00000 -0.00003 -0.00003 2.06677 R12 2.28470 -0.00001 0.00000 -0.00001 -0.00001 2.28469 A1 2.12767 -0.00002 0.00000 -0.00009 -0.00009 2.12758 A2 2.15047 -0.00001 0.00000 -0.00008 -0.00008 2.15039 A3 2.00505 0.00003 0.00000 0.00017 0.00017 2.00521 A4 2.12767 -0.00002 0.00000 -0.00009 -0.00009 2.12758 A5 2.15046 -0.00001 0.00000 -0.00007 -0.00007 2.15039 A6 2.00505 0.00003 0.00000 0.00017 0.00017 2.00522 A7 2.02784 0.00005 0.00000 0.00019 0.00019 2.02803 A8 2.12768 -0.00002 0.00000 -0.00010 -0.00010 2.12758 A9 2.12766 -0.00002 0.00000 -0.00009 -0.00009 2.12757 A10 2.12767 -0.00002 0.00000 -0.00009 -0.00009 2.12758 A11 2.00504 0.00003 0.00000 0.00017 0.00017 2.00521 A12 2.15048 -0.00001 0.00000 -0.00008 -0.00008 2.15040 A13 2.12767 -0.00002 0.00000 -0.00009 -0.00009 2.12758 A14 2.15047 -0.00001 0.00000 -0.00008 -0.00008 2.15039 A15 2.00504 0.00003 0.00000 0.00017 0.00017 2.00521 A16 2.02784 0.00004 0.00000 0.00018 0.00018 2.02803 A17 2.12767 -0.00002 0.00000 -0.00009 -0.00009 2.12758 A18 2.12767 -0.00002 0.00000 -0.00009 -0.00009 2.12758 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14159 D3 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14158 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00024 0.00000 0.00000 -0.00017 -0.00017 0.00007 D6 -3.14140 0.00000 0.00000 0.00008 0.00008 -3.14132 D7 -3.14139 0.00000 0.00000 -0.00012 -0.00012 -3.14151 D8 0.00016 0.00000 0.00000 0.00012 0.00012 0.00028 D9 -0.00022 0.00000 0.00000 0.00015 0.00015 -0.00006 D10 3.14143 0.00000 0.00000 -0.00009 -0.00009 3.14133 D11 3.14140 0.00000 0.00000 0.00012 0.00012 3.14152 D12 -0.00015 0.00000 0.00000 -0.00012 -0.00012 -0.00027 D13 0.00021 0.00000 0.00000 -0.00015 -0.00015 0.00006 D14 -3.14140 0.00000 0.00000 -0.00012 -0.00012 -3.14152 D15 -3.14143 0.00000 0.00000 0.00009 0.00009 -3.14134 D16 0.00014 0.00000 0.00000 0.00013 0.00013 0.00027 D17 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D18 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 D19 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00024 0.00000 0.00000 0.00017 0.00017 -0.00007 D22 3.14139 0.00000 0.00000 -0.00008 -0.00008 3.14131 D23 3.14139 0.00000 0.00000 0.00012 0.00012 3.14151 D24 -0.00016 0.00000 0.00000 -0.00012 -0.00012 -0.00029 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000411 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-9.446810D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3337 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.4988 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0937 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4988 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0937 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4988 -DE/DX = 0.0001 ! ! R7 R(3,11) 1.209 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3337 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.0937 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4988 -DE/DX = 0.0001 ! ! R11 R(5,10) 1.0937 -DE/DX = 0.0 ! ! R12 R(6,12) 1.209 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.9066 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.2127 -DE/DX = 0.0 ! ! A3 A(6,1,7) 114.8807 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.9067 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.2125 -DE/DX = 0.0 ! ! A6 A(3,2,8) 114.8808 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.1868 -DE/DX = 0.0 ! ! A8 A(2,3,11) 121.9073 -DE/DX = 0.0 ! ! A9 A(4,3,11) 121.906 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.9064 -DE/DX = 0.0 ! ! A11 A(3,4,9) 114.8801 -DE/DX = 0.0 ! ! A12 A(5,4,9) 123.2135 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.9067 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.213 -DE/DX = 0.0 ! ! A15 A(6,5,10) 114.8803 -DE/DX = 0.0 ! ! A16 A(1,6,5) 116.1868 -DE/DX = 0.0 ! ! A17 A(1,6,12) 121.9066 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.9066 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0006 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0018 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0016 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0137 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9888 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9884 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0092 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0124 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 179.9905 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9887 -DE/DX = 0.0 ! ! D12 D(8,2,3,11) -0.0085 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0122 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.9891 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) -179.9906 -DE/DX = 0.0 ! ! D16 D(11,3,4,9) 0.008 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0009 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -180.0013 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0024 -DE/DX = 0.0 ! ! D20 D(9,4,5,10) 0.0002 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0138 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 179.9886 -DE/DX = 0.0 ! ! D23 D(10,5,6,1) 179.9882 -DE/DX = 0.0 ! ! D24 D(10,5,6,12) -0.0094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666854 -1.272360 0.000128 2 6 0 -0.666849 -1.272361 0.000119 3 6 0 -1.459028 -0.000007 -0.000032 4 6 0 -0.666849 1.272361 0.000118 5 6 0 0.666851 1.272360 0.000130 6 6 0 1.459030 0.000001 -0.000026 7 1 0 1.265931 -2.187400 0.000211 8 1 0 -1.265921 -2.187406 0.000201 9 1 0 -1.265936 2.187393 0.000192 10 1 0 1.265933 2.187398 0.000218 11 8 0 -2.668049 0.000004 -0.000211 12 8 0 2.668042 0.000003 -0.000219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333703 0.000000 3 C 2.477550 1.498810 0.000000 4 C 2.873042 2.544722 1.498822 0.000000 5 C 2.544720 2.873040 2.477555 1.333700 0.000000 6 C 1.498815 2.477553 2.918058 2.477552 1.498815 7 H 1.093705 2.138442 3.494294 3.963027 3.511244 8 H 2.138441 1.093707 2.195906 3.511250 3.963028 9 H 3.963025 3.511240 2.195906 1.093704 2.138446 10 H 3.511242 3.963026 3.494303 2.138443 1.093706 11 O 3.569382 2.371437 1.209021 2.371433 3.569376 12 O 2.371426 3.569371 4.127070 3.569369 2.371425 6 7 8 9 10 6 C 0.000000 7 H 2.195908 0.000000 8 H 3.494296 2.531852 0.000000 9 H 3.494299 5.054618 4.374799 0.000000 10 H 2.195903 4.374798 5.054621 2.531869 0.000000 11 O 4.127079 4.501215 2.598216 2.598190 4.501212 12 O 1.209012 2.598201 4.501202 4.501206 2.598193 11 12 11 O 0.000000 12 O 5.336091 0.000000 Stoichiometry C6H4O2 Framework group C1[X(C6H4O2)] Deg. of freedom 30 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 -0.666854 1.272360 0.000128 2 6 0 0.666849 1.272361 0.000119 3 6 0 1.459028 0.000007 -0.000032 4 6 0 0.666849 -1.272361 0.000118 5 6 0 -0.666851 -1.272360 0.000130 6 6 0 -1.459030 -0.000001 -0.000026 7 1 0 -1.265931 2.187400 0.000211 8 1 0 1.265921 2.187406 0.000201 9 1 0 1.265936 -2.187393 0.000192 10 1 0 -1.265933 -2.187398 0.000218 11 8 0 2.668049 -0.000004 -0.000211 12 8 0 -2.668042 -0.000003 -0.000219 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2103138 1.6482553 1.2521457 1|1| IMPERIAL COLLEGE-CHWS-134|FOpt|RPM6|ZDO|C6H4O2|EFR114|04-Nov-2016 |0||# opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfpri nt||Title Card Required||0,1|C,0.666854,-1.27236,0.000128|C,-0.666849, -1.272361,0.000119|C,-1.459028,-0.000007,-0.000032|C,-0.666849,1.27236 1,0.000118|C,0.666851,1.27236,0.00013|C,1.45903,0.000001,-0.000026|H,1 .265931,-2.1874,0.000211|H,-1.265921,-2.187406,0.000201|H,-1.265936,2. 187393,0.000192|H,1.265933,2.187398,0.000218|O,-2.668049,0.000004,-0.0 00211|O,2.668042,0.000003,-0.000219||Version=EM64W-G09RevD.01|State=1- A|HF=-0.0436315|RMSD=5.092e-009|RMSF=4.699e-005|Dipole=0.0000179,-0.00 00229,0.0003222|PG=C01 [X(C6H4O2)]||@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 04 04:26:37 2016.