Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7692. 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\cyclomo.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 -5.66515 0.20124 -0.07416 H -5.00882 0.20123 -0.96297 H -5.00858 0.20123 0.81445 C -6.61296 1.3832 -0.07402 H -6.25269 2.39283 -0.07405 C -7.89098 0.93882 -0.07411 H -8.79487 1.51926 -0.07419 C -6.613 -0.98068 -0.07402 H -6.25278 -1.99033 -0.07404 C -7.89101 -0.53625 -0.07412 H -8.79492 -1.11667 -0.0742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1049 estimate D2E/DX2 ! ! R2 R(1,3) 1.1049 estimate D2E/DX2 ! ! R3 R(1,4) 1.515 estimate D2E/DX2 ! ! R4 R(1,8) 1.515 estimate D2E/DX2 ! ! R5 R(4,5) 1.072 estimate D2E/DX2 ! ! R6 R(4,6) 1.3531 estimate D2E/DX2 ! ! R7 R(6,7) 1.0742 estimate D2E/DX2 ! ! R8 R(6,10) 1.4751 estimate D2E/DX2 ! ! R9 R(8,9) 1.072 estimate D2E/DX2 ! ! R10 R(8,10) 1.3531 estimate D2E/DX2 ! ! R11 R(10,11) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.0966 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.8209 estimate D2E/DX2 ! ! A3 A(2,1,8) 111.821 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.8204 estimate D2E/DX2 ! ! A5 A(3,1,8) 111.8205 estimate D2E/DX2 ! ! A6 A(4,1,8) 102.5459 estimate D2E/DX2 ! ! A7 A(1,4,5) 121.6359 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.5528 estimate D2E/DX2 ! ! A9 A(5,4,6) 128.8113 estimate D2E/DX2 ! ! A10 A(4,6,7) 128.1197 estimate D2E/DX2 ! ! A11 A(4,6,10) 109.1742 estimate D2E/DX2 ! ! A12 A(7,6,10) 122.7061 estimate D2E/DX2 ! ! A13 A(1,8,9) 121.6364 estimate D2E/DX2 ! ! A14 A(1,8,10) 109.5528 estimate D2E/DX2 ! ! A15 A(9,8,10) 128.8108 estimate D2E/DX2 ! ! A16 A(6,10,8) 109.1743 estimate D2E/DX2 ! ! A17 A(6,10,11) 122.7063 estimate D2E/DX2 ! ! A18 A(8,10,11) 128.1194 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0487 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 119.941 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 60.0456 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -119.9647 estimate D2E/DX2 ! ! D5 D(8,1,4,5) 179.9981 estimate D2E/DX2 ! ! D6 D(8,1,4,6) -0.0123 estimate D2E/DX2 ! ! D7 D(2,1,8,9) 60.0486 estimate D2E/DX2 ! ! D8 D(2,1,8,10) -119.9404 estimate D2E/DX2 ! ! D9 D(3,1,8,9) -60.0459 estimate D2E/DX2 ! ! D10 D(3,1,8,10) 119.9651 estimate D2E/DX2 ! ! D11 D(4,1,8,9) -179.9983 estimate D2E/DX2 ! ! D12 D(4,1,8,10) 0.0128 estimate D2E/DX2 ! ! D13 D(1,4,6,7) -179.9908 estimate D2E/DX2 ! ! D14 D(1,4,6,10) 0.0077 estimate D2E/DX2 ! ! D15 D(5,4,6,7) -0.0021 estimate D2E/DX2 ! ! D16 D(5,4,6,10) 179.9964 estimate D2E/DX2 ! ! D17 D(4,6,10,8) 0.0008 estimate D2E/DX2 ! ! D18 D(4,6,10,11) -179.999 estimate D2E/DX2 ! ! D19 D(7,6,10,8) 179.9994 estimate D2E/DX2 ! ! D20 D(7,6,10,11) -0.0004 estimate D2E/DX2 ! ! D21 D(1,8,10,6) -0.0089 estimate D2E/DX2 ! ! D22 D(1,8,10,11) 179.9908 estimate D2E/DX2 ! ! D23 D(9,8,10,6) -179.9969 estimate D2E/DX2 ! ! D24 D(9,8,10,11) 0.0029 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 63 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.665149 0.201238 -0.074161 2 1 0 -5.008815 0.201225 -0.962969 3 1 0 -5.008581 0.201228 0.814449 4 6 0 -6.612956 1.383198 -0.074025 5 1 0 -6.252686 2.392827 -0.074049 6 6 0 -7.890979 0.938815 -0.074110 7 1 0 -8.794870 1.519262 -0.074188 8 6 0 -6.613002 -0.980684 -0.074020 9 1 0 -6.252779 -1.990331 -0.074043 10 6 0 -7.891007 -0.536252 -0.074118 11 1 0 -8.794917 -1.116668 -0.074196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104877 0.000000 3 H 1.104857 1.777418 0.000000 4 C 1.515047 2.181868 2.181847 0.000000 5 H 2.268978 2.672174 2.672140 1.071982 0.000000 6 C 2.344854 3.104993 3.105123 1.353078 2.190469 7 H 3.395930 4.106259 4.106443 2.186152 2.688088 8 C 1.515046 2.181870 2.181848 2.363882 3.392699 9 H 2.268983 2.672181 2.672148 3.392702 4.383158 10 C 2.344853 3.104989 3.105126 2.306014 3.356129 11 H 3.395928 4.106255 4.106444 3.318175 4.333531 6 7 8 9 10 6 C 0.000000 7 H 1.074215 0.000000 8 C 2.306014 3.318174 0.000000 9 H 3.356128 4.333529 1.071983 0.000000 10 C 1.475067 2.245463 1.353077 2.190465 0.000000 11 H 2.245465 2.635930 2.186148 2.688076 1.074214 11 11 H 0.000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 -1.227940 -0.000031 0.000061 2 1 0 -1.884274 -0.000047 0.888869 3 1 0 -1.884508 -0.000044 -0.888549 4 6 0 -0.280139 1.181934 -0.000075 5 1 0 -0.640415 2.191562 -0.000051 6 6 0 0.997886 0.737558 0.000010 7 1 0 1.901774 1.318010 0.000088 8 6 0 -0.280081 -1.181948 -0.000080 9 1 0 -0.640298 -2.191596 -0.000057 10 6 0 0.997922 -0.737509 0.000018 11 1 0 1.901835 -1.317920 0.000096 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3231425 8.2366987 4.2507122 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.320470412322 -0.000057914649 0.000115273294 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 H2 Shell 2 S 6 bf 5 - 5 -3.560761923873 -0.000089167005 1.679718978012 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 H3 Shell 3 S 6 bf 6 - 6 -3.561204119818 -0.000083500210 -1.679114265649 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 C4 Shell 4 SP 6 bf 7 - 10 -0.529386795857 2.233532440426 -0.000141729460 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -1.210208714589 4.141451076234 -0.000096376033 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 C6 Shell 6 SP 6 bf 12 - 15 1.885731192459 1.393783291240 0.000018897261 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 16 - 16 3.593831723541 2.490678363598 0.000166295900 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 C8 Shell 8 SP 6 bf 17 - 20 -0.529275788160 -2.233557149499 -0.000151178091 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 H9 Shell 9 S 6 bf 21 - 21 -1.209988319886 -4.141517139866 -0.000107714390 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 C10 Shell 10 SP 6 bf 22 - 25 1.885799130942 -1.393689366092 0.000034015070 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 H11 Shell 11 S 6 bf 26 - 26 3.593947392252 -2.490507441308 0.000181413709 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 26 symmetry adapted cartesian basis functions of A symmetry. There are 26 symmetry adapted basis functions of A symmetry. 26 basis functions, 156 primitive gaussians, 26 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 96.5517052604 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= 26 RedAO= F EigKep= 0.00D+00 NBF= 26 NBsUse= 26 1.00D-04 EigRej= 0.00D+00 NBFU= 26 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=889676. 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) = 0.513537007609E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.10157 -0.89912 -0.89897 -0.70819 -0.68288 Alpha occ. eigenvalues -- -0.63162 -0.54655 -0.49601 -0.47890 -0.45845 Alpha occ. eigenvalues -- -0.45419 -0.40065 -0.33802 Alpha virt. eigenvalues -- 0.01980 0.07239 0.13838 0.15772 0.17177 Alpha virt. eigenvalues -- 0.20501 0.21312 0.21666 0.22251 0.22612 Alpha virt. eigenvalues -- 0.23358 0.23683 0.23928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.10157 -0.89912 -0.89897 -0.70819 -0.68288 1 1 C 1S 0.39671 0.00098 0.53292 -0.29414 0.00000 2 1PX 0.14590 -0.00016 -0.08552 0.21845 -0.00001 3 1PY 0.00000 0.21497 -0.00040 0.00001 0.33240 4 1PZ -0.00001 0.00000 0.00000 -0.00003 0.00000 5 2 H 1S 0.13868 0.00049 0.26769 -0.21342 0.00000 6 3 H 1S 0.13868 0.00049 0.26770 -0.21342 0.00000 7 4 C 1S 0.39638 0.47091 0.07869 0.32027 0.23295 8 1PX 0.05832 0.10436 -0.26404 0.06728 -0.31227 9 1PY -0.15671 0.05674 -0.04694 0.20381 0.07993 10 1PZ 0.00002 0.00002 0.00001 -0.00001 0.00000 11 5 H 1S 0.11157 0.23125 0.05963 0.25798 0.22817 12 6 C 1S 0.39089 0.32695 -0.38815 -0.16029 -0.31922 13 1PX -0.15003 -0.12366 -0.08108 -0.27665 -0.13185 14 1PY -0.08651 0.20223 0.08152 0.21916 -0.18479 15 1PZ 0.00000 -0.00001 0.00000 -0.00003 -0.00001 16 7 H 1S 0.10546 0.15514 -0.19374 -0.14794 -0.28476 17 8 C 1S 0.39638 -0.47062 0.08042 0.32027 -0.23295 18 1PX 0.05831 -0.10533 -0.26366 0.06730 0.31227 19 1PY 0.15672 0.05691 0.04672 -0.20380 0.07994 20 1PZ 0.00002 -0.00002 0.00001 -0.00001 0.00000 21 9 H 1S 0.11157 -0.23103 0.06048 0.25797 -0.22817 22 10 C 1S 0.39089 -0.32836 -0.38695 -0.16028 0.31922 23 1PX -0.15004 0.12335 -0.08152 -0.27664 0.13187 24 1PY 0.08650 0.20194 -0.08226 -0.21917 -0.18479 25 1PZ -0.00001 0.00001 0.00000 -0.00003 0.00001 26 11 H 1S 0.10546 -0.15585 -0.19317 -0.14793 0.28476 6 7 8 9 10 O O O O O Eigenvalues -- -0.63162 -0.54655 -0.49601 -0.47890 -0.45845 1 1 C 1S -0.04387 0.00001 0.00000 -0.02500 0.00000 2 1PX 0.30645 0.00005 0.00001 0.41441 -0.00003 3 1PY 0.00001 0.00000 -0.03716 0.00001 0.58407 4 1PZ -0.00002 0.67753 0.00000 0.00000 0.00000 5 2 H 1S -0.14652 0.38069 0.00000 -0.20263 0.00001 6 3 H 1S -0.14654 -0.38064 0.00000 -0.20270 0.00000 7 4 C 1S -0.06798 -0.00002 -0.08482 0.07128 0.01077 8 1PX 0.07950 0.00004 -0.27658 -0.39564 -0.25348 9 1PY -0.35118 0.00002 0.31158 0.03379 -0.38972 10 1PZ 0.00000 0.28680 -0.00001 0.00004 0.00005 11 5 H 1S -0.26810 -0.00001 0.24552 0.17785 -0.22332 12 6 C 1S -0.07809 -0.00001 -0.01060 -0.02488 0.07830 13 1PX -0.29553 -0.00004 0.42005 0.25059 0.16817 14 1PY -0.22780 0.00004 0.04973 -0.33886 0.00589 15 1PZ -0.00003 0.20812 0.00003 0.00007 0.00004 16 7 H 1S -0.28131 -0.00001 0.28150 0.01056 0.16986 17 8 C 1S -0.06799 -0.00002 0.08482 0.07128 -0.01078 18 1PX 0.07948 0.00004 0.27655 -0.39565 0.25350 19 1PY 0.35119 -0.00002 0.31159 -0.03381 -0.38972 20 1PZ 0.00000 0.28680 0.00001 0.00003 -0.00005 21 9 H 1S -0.26811 -0.00001 -0.24551 0.17786 0.22333 22 10 C 1S -0.07808 -0.00001 0.01060 -0.02488 -0.07829 23 1PX -0.29553 -0.00004 -0.42004 0.25059 -0.16818 24 1PY 0.22778 -0.00004 0.04972 0.33887 0.00592 25 1PZ -0.00003 0.20812 -0.00004 0.00007 -0.00004 26 11 H 1S -0.28131 -0.00001 -0.28150 0.01057 -0.16988 11 12 13 14 15 O O O V V Eigenvalues -- -0.45419 -0.40065 -0.33802 0.01980 0.07239 1 1 C 1S 0.11600 -0.00002 0.00000 0.00002 0.00000 2 1PX 0.43318 -0.00008 0.00000 0.00001 0.00000 3 1PY 0.00003 0.00000 -0.00003 0.00000 -0.00007 4 1PZ -0.00007 -0.33335 0.00000 -0.04934 0.00000 5 2 H 1S -0.13978 -0.23527 0.00000 -0.15205 0.00000 6 3 H 1S -0.13976 0.23527 0.00000 0.15201 0.00000 7 4 C 1S 0.02767 -0.00002 -0.00003 -0.00002 0.00004 8 1PX -0.06366 0.00002 0.00002 0.00000 -0.00003 9 1PY -0.25192 0.00002 0.00004 0.00002 -0.00004 10 1PZ 0.00002 0.31559 0.56778 0.55610 -0.42145 11 5 H 1S -0.16401 0.00000 0.00002 0.00001 -0.00001 12 6 C 1S -0.07539 0.00001 -0.00001 0.00001 0.00000 13 1PX 0.15187 -0.00007 -0.00005 0.00003 -0.00004 14 1PY 0.43883 -0.00001 0.00001 0.00000 -0.00001 15 1PZ 0.00004 0.53804 0.42146 -0.40795 0.56778 16 7 H 1S 0.25185 -0.00002 -0.00002 -0.00001 0.00001 17 8 C 1S 0.02767 -0.00002 0.00003 -0.00003 -0.00004 18 1PX -0.06365 0.00002 -0.00001 -0.00001 0.00003 19 1PY 0.25188 -0.00002 0.00005 -0.00002 -0.00004 20 1PZ 0.00003 0.31559 -0.56778 0.55610 0.42146 21 9 H 1S -0.16400 0.00000 -0.00002 0.00001 0.00001 22 10 C 1S -0.07539 0.00001 0.00000 0.00000 0.00000 23 1PX 0.15188 -0.00008 0.00005 0.00003 0.00004 24 1PY -0.43882 0.00001 0.00000 0.00000 -0.00001 25 1PZ 0.00005 0.53804 -0.42145 -0.40794 -0.56778 26 11 H 1S 0.25184 -0.00002 0.00002 -0.00001 -0.00001 16 17 18 19 20 V V V V V Eigenvalues -- 0.13838 0.15772 0.17177 0.20501 0.21312 1 1 C 1S 0.00000 0.28297 0.00000 0.00011 -0.28238 2 1PX -0.00001 0.54531 0.00000 0.00001 -0.13508 3 1PY 0.63873 0.00001 -0.27488 0.00000 0.00000 4 1PZ 0.00000 -0.00007 0.00000 0.65375 0.00004 5 2 H 1S 0.00000 0.14225 0.00000 -0.52606 0.12439 6 3 H 1S 0.00000 0.14228 0.00000 0.52584 0.12445 7 4 C 1S -0.20020 -0.13119 0.05422 0.00000 0.43795 8 1PX 0.23133 0.40034 -0.28352 0.00002 0.13923 9 1PY 0.32223 0.20289 -0.03237 -0.00001 -0.07923 10 1PZ -0.00006 -0.00002 0.00002 -0.09434 0.00003 11 5 H 1S -0.10468 0.08165 -0.14050 0.00002 -0.23746 12 6 C 1S -0.10008 -0.05975 -0.20163 -0.00001 -0.16626 13 1PX -0.00973 0.19998 -0.17062 0.00001 0.34139 14 1PY 0.26280 -0.04614 0.53613 -0.00001 -0.08797 15 1PZ 0.00004 0.00002 -0.00003 0.02787 0.00002 16 7 H 1S -0.09194 -0.14155 0.03029 0.00000 -0.09889 17 8 C 1S 0.20020 -0.13119 -0.05422 0.00000 0.43792 18 1PX -0.23134 0.40035 0.28351 0.00002 0.13921 19 1PY 0.32222 -0.20288 -0.03235 0.00001 0.07924 20 1PZ 0.00007 -0.00002 -0.00001 -0.09434 0.00004 21 9 H 1S 0.10468 0.08166 0.14050 0.00001 -0.23744 22 10 C 1S 0.10008 -0.05975 0.20163 -0.00001 -0.16622 23 1PX 0.00972 0.19998 0.17060 0.00001 0.34137 24 1PY 0.26280 0.04615 0.53613 0.00000 0.08798 25 1PZ -0.00005 0.00003 0.00003 0.02787 0.00002 26 11 H 1S 0.09194 -0.14155 -0.03029 0.00000 -0.09891 21 22 23 24 25 V V V V V Eigenvalues -- 0.21666 0.22251 0.22612 0.23358 0.23683 1 1 C 1S 0.00001 0.43269 0.04765 0.00000 0.32681 2 1PX 0.00001 -0.28218 -0.25525 -0.00001 -0.10000 3 1PY -0.03827 -0.00001 -0.00001 0.10170 0.00000 4 1PZ 0.00000 -0.00006 -0.00003 0.00000 -0.00006 5 2 H 1S -0.00001 -0.41063 -0.15208 0.00000 -0.23218 6 3 H 1S 0.00000 -0.41079 -0.15218 0.00000 -0.23229 7 4 C 1S 0.32127 0.04896 -0.04958 -0.23558 0.09828 8 1PX 0.24692 0.01376 0.23426 0.15613 0.14431 9 1PY 0.03275 0.08540 -0.38891 -0.29127 0.19441 10 1PZ 0.00003 0.00000 0.00001 -0.00001 0.00001 11 5 H 1S -0.20421 -0.09614 0.42845 0.43911 -0.17640 12 6 C 1S -0.42284 0.16992 -0.16987 -0.22540 -0.26453 13 1PX 0.12273 0.17647 0.12006 -0.15462 -0.13805 14 1PY -0.10003 0.11735 -0.06148 0.08262 -0.22599 15 1PZ 0.00000 0.00002 0.00001 -0.00001 -0.00001 16 7 H 1S 0.29737 -0.32402 0.06265 0.23617 0.38493 17 8 C 1S -0.32131 0.04895 -0.04958 0.23557 0.09829 18 1PX -0.24693 0.01376 0.23424 -0.15610 0.14433 19 1PY 0.03273 -0.08540 0.38893 -0.29127 -0.19440 20 1PZ -0.00003 0.00000 0.00002 0.00001 0.00001 21 9 H 1S 0.20423 -0.09614 0.42847 -0.43909 -0.17640 22 10 C 1S 0.42285 0.16992 -0.16988 0.22540 -0.26454 23 1PX -0.12276 0.17647 0.12006 0.15461 -0.13804 24 1PY -0.10004 -0.11735 0.06148 0.08262 0.22598 25 1PZ -0.00001 0.00002 0.00001 0.00000 -0.00001 26 11 H 1S -0.29735 -0.32402 0.06266 -0.23617 0.38492 26 V Eigenvalues -- 0.23928 1 1 C 1S -0.00001 2 1PX 0.00000 3 1PY 0.07369 4 1PZ 0.00000 5 2 H 1S 0.00000 6 3 H 1S 0.00000 7 4 C 1S -0.12273 8 1PX -0.17752 9 1PY 0.22500 10 1PZ -0.00001 11 5 H 1S -0.13840 12 6 C 1S 0.06500 13 1PX -0.44098 14 1PY -0.22176 15 1PZ -0.00003 16 7 H 1S 0.36477 17 8 C 1S 0.12273 18 1PX 0.17750 19 1PY 0.22501 20 1PZ 0.00001 21 9 H 1S 0.13840 22 10 C 1S -0.06499 23 1PX 0.44099 24 1PY -0.22174 25 1PZ 0.00004 26 11 H 1S -0.36479 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08780 2 1PX -0.05102 1.05923 3 1PY 0.00000 0.00000 0.99845 4 1PZ 0.00001 0.00002 0.00000 1.14034 5 2 H 1S 0.51147 -0.47733 -0.00001 0.67275 0.83756 6 3 H 1S 0.51146 -0.47754 -0.00001 -0.67262 0.03652 7 4 C 1S 0.21969 0.28335 0.37616 -0.00004 -0.00087 8 1PX -0.27649 -0.24279 -0.43807 0.00005 0.00106 9 1PY -0.32348 -0.35413 -0.40086 0.00005 0.00411 10 1PZ 0.00002 0.00002 0.00004 0.17823 0.06986 11 5 H 1S -0.02265 -0.02401 -0.02806 0.00001 0.00532 12 6 C 1S -0.01802 -0.02347 0.02090 0.00000 0.02338 13 1PX 0.00569 0.00740 0.02447 0.00000 -0.02447 14 1PY 0.02845 0.01621 -0.03276 -0.00001 0.00774 15 1PZ 0.00000 0.00000 0.00001 -0.07670 -0.09474 16 7 H 1S 0.04709 0.05376 0.05505 -0.00001 -0.00342 17 8 C 1S 0.21969 0.28337 -0.37615 -0.00005 -0.00087 18 1PX -0.27651 -0.24283 0.43808 0.00005 0.00106 19 1PY 0.32346 0.35414 -0.40081 -0.00006 -0.00411 20 1PZ 0.00002 0.00002 -0.00004 0.17823 0.06986 21 9 H 1S -0.02265 -0.02401 0.02806 0.00001 0.00532 22 10 C 1S -0.01802 -0.02347 -0.02090 0.00000 0.02338 23 1PX 0.00569 0.00740 -0.02446 0.00000 -0.02446 24 1PY -0.02845 -0.01620 -0.03276 0.00001 -0.00774 25 1PZ 0.00000 0.00000 -0.00001 -0.07670 -0.09474 26 11 H 1S 0.04709 0.05376 -0.05505 -0.00001 -0.00342 6 7 8 9 10 6 3 H 1S 0.83757 7 4 C 1S -0.00087 1.11936 8 1PX 0.00105 -0.02870 0.98740 9 1PY 0.00410 0.06698 -0.02942 1.02960 10 1PZ -0.06985 -0.00002 0.00001 0.00001 1.00845 11 5 H 1S 0.00531 0.59344 -0.26307 0.73732 0.00000 12 6 C 1S 0.02339 0.31171 0.47965 -0.14182 0.00002 13 1PX -0.02449 -0.47013 -0.53759 0.18542 -0.00009 14 1PY 0.00775 0.18764 0.27952 0.04460 0.00002 15 1PZ 0.09471 -0.00007 -0.00005 0.00004 0.93757 16 7 H 1S -0.00342 -0.01861 -0.02204 0.01134 0.00000 17 8 C 1S -0.00087 -0.01342 -0.01807 0.00800 0.00001 18 1PX 0.00105 -0.01807 -0.00960 -0.00387 0.00000 19 1PY -0.00410 -0.00800 0.00386 0.00474 0.00001 20 1PZ -0.06985 0.00001 0.00000 0.00000 -0.28105 21 9 H 1S 0.00531 0.03851 -0.02982 -0.04229 0.00000 22 10 C 1S 0.02340 -0.01481 0.01116 0.02102 0.00000 23 1PX -0.02449 0.02058 -0.01529 -0.00569 0.00001 24 1PY -0.00775 0.00409 -0.02496 -0.00497 0.00000 25 1PZ 0.09471 0.00001 -0.00001 -0.00001 -0.01961 26 11 H 1S -0.00342 0.04212 0.04071 -0.01898 0.00001 11 12 13 14 15 11 5 H 1S 0.85730 12 6 C 1S -0.01866 1.11317 13 1PX 0.02568 0.06587 1.03243 14 1PY -0.00785 0.03519 0.03205 0.99801 15 1PZ 0.00001 0.00001 -0.00001 0.00000 1.02086 16 7 H 1S 0.00024 0.58959 0.66002 0.42537 0.00004 17 8 C 1S 0.03851 -0.01481 0.02058 -0.00408 0.00001 18 1PX -0.02982 0.01116 -0.01529 0.02496 -0.00001 19 1PY 0.04229 -0.02102 0.00569 -0.00497 0.00001 20 1PZ 0.00000 0.00000 0.00001 0.00000 -0.01961 21 9 H 1S -0.00524 0.05010 -0.00207 -0.06959 0.00000 22 10 C 1S 0.05010 0.25116 0.02452 -0.46537 0.00001 23 1PX -0.00207 0.02450 0.08299 -0.05308 -0.00002 24 1PY 0.06959 0.46537 0.05312 -0.68803 0.00001 25 1PZ 0.00000 0.00000 -0.00002 0.00000 0.31036 26 11 H 1S -0.00833 -0.01908 -0.00058 0.02917 0.00000 16 17 18 19 20 16 7 H 1S 0.85294 17 8 C 1S 0.04212 1.11936 18 1PX 0.04070 -0.02870 0.98740 19 1PY 0.01898 -0.06698 0.02941 1.02960 20 1PZ 0.00001 -0.00002 0.00001 -0.00001 1.00845 21 9 H 1S -0.00833 0.59344 -0.26303 -0.73734 0.00000 22 10 C 1S -0.01908 0.31171 0.47964 0.14184 0.00003 23 1PX -0.00058 -0.47012 -0.53757 -0.18545 -0.00010 24 1PY -0.02917 -0.18766 -0.27955 0.04458 -0.00002 25 1PZ 0.00000 -0.00008 -0.00006 -0.00005 0.93757 26 11 H 1S -0.00052 -0.01861 -0.02204 -0.01135 0.00000 21 22 23 24 25 21 9 H 1S 0.85730 22 10 C 1S -0.01866 1.11317 23 1PX 0.02568 0.06587 1.03243 24 1PY 0.00785 -0.03518 -0.03205 0.99801 25 1PZ 0.00001 0.00001 -0.00001 0.00000 1.02086 26 11 H 1S 0.00024 0.58958 0.66004 -0.42534 0.00004 26 26 11 H 1S 0.85294 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08780 2 1PX 0.00000 1.05923 3 1PY 0.00000 0.00000 0.99845 4 1PZ 0.00000 0.00000 0.00000 1.14034 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83756 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.83757 7 4 C 1S 0.00000 1.11936 8 1PX 0.00000 0.00000 0.98740 9 1PY 0.00000 0.00000 0.00000 1.02960 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00845 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85730 12 6 C 1S 0.00000 1.11317 13 1PX 0.00000 0.00000 1.03243 14 1PY 0.00000 0.00000 0.00000 0.99801 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.02086 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85294 17 8 C 1S 0.00000 1.11936 18 1PX 0.00000 0.00000 0.98740 19 1PY 0.00000 0.00000 0.00000 1.02960 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00845 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85730 22 10 C 1S 0.00000 1.11317 23 1PX 0.00000 0.00000 1.03243 24 1PY 0.00000 0.00000 0.00000 0.99801 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.02086 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 26 11 H 1S 0.85294 Gross orbital populations: 1 1 1 C 1S 1.08780 2 1PX 1.05923 3 1PY 0.99845 4 1PZ 1.14034 5 2 H 1S 0.83756 6 3 H 1S 0.83757 7 4 C 1S 1.11936 8 1PX 0.98740 9 1PY 1.02960 10 1PZ 1.00845 11 5 H 1S 0.85730 12 6 C 1S 1.11317 13 1PX 1.03243 14 1PY 0.99801 15 1PZ 1.02086 16 7 H 1S 0.85294 17 8 C 1S 1.11936 18 1PX 0.98740 19 1PY 1.02960 20 1PZ 1.00845 21 9 H 1S 0.85730 22 10 C 1S 1.11317 23 1PX 1.03243 24 1PY 0.99801 25 1PZ 1.02086 26 11 H 1S 0.85294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.285824 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.837558 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.837570 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144811 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857300 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164474 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852939 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.144811 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857300 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164475 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852939 Mulliken charges: 1 1 C -0.285824 2 H 0.162442 3 H 0.162430 4 C -0.144811 5 H 0.142700 6 C -0.164474 7 H 0.147061 8 C -0.144811 9 H 0.142700 10 C -0.164475 11 H 0.147061 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039048 4 C -0.002111 6 C -0.017413 8 C -0.002111 10 C -0.017414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7221 Y= 0.0000 Z= 0.0004 Tot= 0.7221 N-N= 9.655170526039D+01 E-N=-1.611111707805D+02 KE=-1.569928463877D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.101573 -1.084109 2 O -0.899125 -0.884338 3 O -0.898970 -0.896227 4 O -0.708191 -0.695596 5 O -0.682880 -0.670863 6 O -0.631622 -0.607735 7 O -0.546554 -0.531794 8 O -0.496009 -0.463653 9 O -0.478903 -0.428710 10 O -0.458446 -0.421638 11 O -0.454190 -0.428977 12 O -0.400646 -0.399464 13 O -0.338015 -0.336538 14 V 0.019798 -0.257374 15 V 0.072394 -0.217317 16 V 0.138376 -0.170875 17 V 0.157717 -0.171322 18 V 0.171768 -0.149395 19 V 0.205015 -0.211716 20 V 0.213116 -0.190474 21 V 0.216655 -0.211632 22 V 0.222510 -0.226103 23 V 0.226117 -0.178307 24 V 0.233576 -0.201491 25 V 0.236828 -0.201595 26 V 0.239283 -0.149011 Total kinetic energy from orbitals=-1.569928463877D+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 -0.000197191 0.000000123 0.000014689 2 1 0.000135951 -0.000000185 -0.000078181 3 1 0.000145145 -0.000000030 0.000085185 4 6 -0.000184898 -0.000057914 -0.000019922 5 1 0.000112677 0.000099729 0.000004169 6 6 0.000143253 0.000133017 0.000001206 7 1 -0.000113062 -0.000008742 0.000003212 8 6 -0.000184031 0.000056656 -0.000021615 9 1 0.000113235 -0.000099036 0.000004247 10 6 0.000142637 -0.000132503 0.000004182 11 1 -0.000113715 0.000008886 0.000002831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197191 RMS 0.000097675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154765 RMS 0.000056309 Search for a local minimum. Step number 1 out of a maximum of 63 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 --- 0.00817 0.01279 0.01551 0.01776 0.01891 Eigenvalues --- 0.02233 0.05347 0.07085 0.08419 0.09587 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21908 Eigenvalues --- 0.22000 0.29562 0.30114 0.33148 0.33151 Eigenvalues --- 0.34198 0.36702 0.36703 0.36981 0.36981 Eigenvalues --- 0.49629 0.53806 RFO step: Lambda=-7.10979242D-07 EMin= 8.17142364D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031590 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08792 0.00014 0.00000 0.00043 0.00043 2.08835 R2 2.08788 0.00015 0.00000 0.00047 0.00047 2.08834 R3 2.86302 0.00006 0.00000 0.00017 0.00017 2.86320 R4 2.86302 0.00006 0.00000 0.00017 0.00017 2.86319 R5 2.02575 0.00013 0.00000 0.00036 0.00036 2.02611 R6 2.55695 -0.00003 0.00000 -0.00005 -0.00005 2.55690 R7 2.02997 0.00009 0.00000 0.00025 0.00025 2.03022 R8 2.78747 0.00012 0.00000 0.00038 0.00038 2.78785 R9 2.02575 0.00013 0.00000 0.00036 0.00036 2.02611 R10 2.55694 -0.00003 0.00000 -0.00004 -0.00004 2.55690 R11 2.02997 0.00009 0.00000 0.00025 0.00025 2.03022 A1 1.86919 -0.00004 0.00000 -0.00065 -0.00065 1.86854 A2 1.95164 0.00001 0.00000 0.00011 0.00011 1.95175 A3 1.95165 0.00001 0.00000 0.00010 0.00010 1.95175 A4 1.95163 0.00001 0.00000 0.00018 0.00018 1.95182 A5 1.95164 0.00001 0.00000 0.00018 0.00018 1.95182 A6 1.78976 0.00002 0.00000 0.00012 0.00012 1.78989 A7 2.12295 -0.00007 0.00000 -0.00041 -0.00041 2.12253 A8 1.91206 -0.00001 0.00000 -0.00009 -0.00009 1.91197 A9 2.24818 0.00008 0.00000 0.00051 0.00051 2.24869 A10 2.23611 0.00007 0.00000 0.00042 0.00042 2.23653 A11 1.90545 0.00000 0.00000 0.00003 0.00003 1.90548 A12 2.14162 -0.00007 0.00000 -0.00045 -0.00045 2.14118 A13 2.12296 -0.00007 0.00000 -0.00042 -0.00042 2.12254 A14 1.91206 -0.00001 0.00000 -0.00009 -0.00009 1.91197 A15 2.24817 0.00008 0.00000 0.00051 0.00051 2.24868 A16 1.90545 0.00000 0.00000 0.00003 0.00003 1.90548 A17 2.14163 -0.00007 0.00000 -0.00045 -0.00045 2.14118 A18 2.23611 0.00007 0.00000 0.00042 0.00042 2.23653 D1 -1.04805 0.00002 0.00000 0.00029 0.00029 -1.04776 D2 2.09337 0.00002 0.00000 0.00065 0.00065 2.09401 D3 1.04799 -0.00003 0.00000 -0.00034 -0.00034 1.04766 D4 -2.09378 -0.00002 0.00000 0.00002 0.00002 -2.09376 D5 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D6 -0.00021 0.00001 0.00000 0.00040 0.00040 0.00018 D7 1.04805 -0.00002 0.00000 -0.00029 -0.00029 1.04776 D8 -2.09335 -0.00003 0.00000 -0.00066 -0.00066 -2.09402 D9 -1.04800 0.00003 0.00000 0.00034 0.00034 -1.04766 D10 2.09379 0.00002 0.00000 -0.00004 -0.00004 2.09375 D11 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14159 D12 0.00022 -0.00001 0.00000 -0.00041 -0.00041 -0.00019 D13 -3.14143 -0.00001 0.00000 -0.00028 -0.00028 3.14147 D14 0.00013 0.00000 0.00000 -0.00025 -0.00025 -0.00011 D15 -0.00004 0.00000 0.00000 0.00010 0.00010 0.00007 D16 3.14153 0.00000 0.00000 0.00014 0.00014 -3.14152 D17 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D18 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D19 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D20 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D21 -0.00016 0.00000 0.00000 0.00029 0.00029 0.00013 D22 3.14143 0.00001 0.00000 0.00029 0.00029 -3.14147 D23 -3.14154 0.00000 0.00000 -0.00012 -0.00012 3.14153 D24 0.00005 0.00000 0.00000 -0.00012 -0.00012 -0.00007 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.000860 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-3.554929D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1049 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1049 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.515 -DE/DX = 0.0001 ! ! R4 R(1,8) 1.515 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.072 -DE/DX = 0.0001 ! ! R6 R(4,6) 1.3531 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0001 ! ! R8 R(6,10) 1.4751 -DE/DX = 0.0001 ! ! R9 R(8,9) 1.072 -DE/DX = 0.0001 ! ! R10 R(8,10) 1.3531 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0742 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 107.0966 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.8209 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.821 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.8204 -DE/DX = 0.0 ! ! A5 A(3,1,8) 111.8205 -DE/DX = 0.0 ! ! A6 A(4,1,8) 102.5459 -DE/DX = 0.0 ! ! A7 A(1,4,5) 121.6359 -DE/DX = -0.0001 ! ! A8 A(1,4,6) 109.5528 -DE/DX = 0.0 ! ! A9 A(5,4,6) 128.8113 -DE/DX = 0.0001 ! ! A10 A(4,6,7) 128.1197 -DE/DX = 0.0001 ! ! A11 A(4,6,10) 109.1742 -DE/DX = 0.0 ! ! A12 A(7,6,10) 122.7061 -DE/DX = -0.0001 ! ! A13 A(1,8,9) 121.6364 -DE/DX = -0.0001 ! ! A14 A(1,8,10) 109.5528 -DE/DX = 0.0 ! ! A15 A(9,8,10) 128.8108 -DE/DX = 0.0001 ! ! A16 A(6,10,8) 109.1743 -DE/DX = 0.0 ! ! A17 A(6,10,11) 122.7063 -DE/DX = -0.0001 ! ! A18 A(8,10,11) 128.1194 -DE/DX = 0.0001 ! ! D1 D(2,1,4,5) -60.0487 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 119.941 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 60.0456 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -119.9647 -DE/DX = 0.0 ! ! D5 D(8,1,4,5) -180.0019 -DE/DX = 0.0 ! ! D6 D(8,1,4,6) -0.0123 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) 60.0486 -DE/DX = 0.0 ! ! D8 D(2,1,8,10) -119.9404 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) -60.0459 -DE/DX = 0.0 ! ! D10 D(3,1,8,10) 119.9651 -DE/DX = 0.0 ! ! D11 D(4,1,8,9) 180.0017 -DE/DX = 0.0 ! ! D12 D(4,1,8,10) 0.0128 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 180.0092 -DE/DX = 0.0 ! ! D14 D(1,4,6,10) 0.0077 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -0.0021 -DE/DX = 0.0 ! ! D16 D(5,4,6,10) -180.0036 -DE/DX = 0.0 ! ! D17 D(4,6,10,8) 0.0008 -DE/DX = 0.0 ! ! D18 D(4,6,10,11) 180.001 -DE/DX = 0.0 ! ! D19 D(7,6,10,8) 179.9994 -DE/DX = 0.0 ! ! D20 D(7,6,10,11) -0.0004 -DE/DX = 0.0 ! ! D21 D(1,8,10,6) -0.0089 -DE/DX = 0.0 ! ! D22 D(1,8,10,11) -180.0092 -DE/DX = 0.0 ! ! D23 D(9,8,10,6) 180.0031 -DE/DX = 0.0 ! ! D24 D(9,8,10,11) 0.0029 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.665149 0.201238 -0.074161 2 1 0 -5.008815 0.201225 -0.962969 3 1 0 -5.008581 0.201228 0.814449 4 6 0 -6.612956 1.383198 -0.074025 5 1 0 -6.252686 2.392827 -0.074049 6 6 0 -7.890979 0.938815 -0.074110 7 1 0 -8.794870 1.519262 -0.074188 8 6 0 -6.613002 -0.980684 -0.074020 9 1 0 -6.252779 -1.990331 -0.074043 10 6 0 -7.891007 -0.536252 -0.074118 11 1 0 -8.794917 -1.116668 -0.074196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104877 0.000000 3 H 1.104857 1.777418 0.000000 4 C 1.515047 2.181868 2.181847 0.000000 5 H 2.268978 2.672174 2.672140 1.071982 0.000000 6 C 2.344854 3.104993 3.105123 1.353078 2.190469 7 H 3.395930 4.106259 4.106443 2.186152 2.688088 8 C 1.515046 2.181870 2.181848 2.363882 3.392699 9 H 2.268983 2.672181 2.672148 3.392702 4.383158 10 C 2.344853 3.104989 3.105126 2.306014 3.356129 11 H 3.395928 4.106255 4.106444 3.318175 4.333531 6 7 8 9 10 6 C 0.000000 7 H 1.074215 0.000000 8 C 2.306014 3.318174 0.000000 9 H 3.356128 4.333529 1.071983 0.000000 10 C 1.475067 2.245463 1.353077 2.190465 0.000000 11 H 2.245465 2.635930 2.186148 2.688076 1.074214 11 11 H 0.000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 -1.227940 -0.000031 0.000061 2 1 0 -1.884274 -0.000047 0.888869 3 1 0 -1.884508 -0.000044 -0.888549 4 6 0 -0.280139 1.181934 -0.000075 5 1 0 -0.640415 2.191562 -0.000051 6 6 0 0.997886 0.737558 0.000010 7 1 0 1.901774 1.318010 0.000088 8 6 0 -0.280081 -1.181948 -0.000080 9 1 0 -0.640298 -2.191596 -0.000057 10 6 0 0.997922 -0.737509 0.000018 11 1 0 1.901835 -1.317920 0.000096 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3231425 8.2366987 4.2507122 1|1| IMPERIAL COLLEGE-CHWS-134|FOpt|RPM6|ZDO|C5H6|EFR114|04-Nov-2016|0 ||# opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ||Title Card Required||0,1|C,-5.66514912,0.20123839,-0.07416086|H,-5.0 0881512,0.20122539,-0.96296886|H,-5.00858112,0.20122839,0.81444914|C,- 6.61295612,1.38319839,-0.07402486|H,-6.25268612,2.39282739,-0.07404886 |C,-7.89097912,0.93881539,-0.07410986|H,-8.79487012,1.51926239,-0.0741 8786|C,-6.61300212,-0.98068361,-0.07401986|H,-6.25277912,-1.99033061,- 0.07404286|C,-7.89100712,-0.53625161,-0.07411786|H,-8.79491712,-1.1166 6761,-0.07419586||Version=EM64W-G09RevD.01|State=1-A|HF=0.0513537|RMSD =2.389e-009|RMSF=9.767e-005|Dipole=0.2840969,-0.0000065,-0.0001641|PG= C01 [X(C5H6)]||@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" 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 04:21:51 2016.