Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5516. 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 20-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\carbon_op+freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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 1.75042 1.47043 0. C 0.62062 0.74378 0.00001 C 0.62059 -0.74379 0.00001 C 1.74255 -1.45517 -0.19907 H -0.67428 2.50565 0.00002 H 1.76204 2.55004 -0.00002 C -0.69077 1.41592 0.00001 C -0.6908 -1.41591 0.00001 H 1.74763 -2.52208 -0.36458 C -1.84117 -0.74411 -0.19521 C -1.84884 0.72915 -0.00001 H -0.68092 -2.49278 0.16744 H -2.80841 -1.24358 -0.19464 H -2.81604 1.22869 -0.00001 H 2.73183 -1.02177 -0.21047 H 2.74014 1.03788 -0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 estimate D2E/DX2 ! ! R2 R(1,6) 1.0797 estimate D2E/DX2 ! ! R3 R(1,16) 1.0801 estimate D2E/DX2 ! ! R4 R(2,3) 1.4876 estimate D2E/DX2 ! ! R5 R(2,7) 1.4736 estimate D2E/DX2 ! ! R6 R(3,4) 1.3433 estimate D2E/DX2 ! ! R7 R(3,8) 1.4736 estimate D2E/DX2 ! ! R8 R(4,9) 1.0797 estimate D2E/DX2 ! ! R9 R(4,15) 1.0801 estimate D2E/DX2 ! ! R10 R(5,7) 1.0898 estimate D2E/DX2 ! ! R11 R(7,11) 1.3464 estimate D2E/DX2 ! ! R12 R(8,10) 1.3464 estimate D2E/DX2 ! ! R13 R(8,12) 1.0898 estimate D2E/DX2 ! ! R14 R(10,11) 1.4862 estimate D2E/DX2 ! ! R15 R(10,13) 1.0886 estimate D2E/DX2 ! ! R16 R(11,14) 1.0886 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.3644 estimate D2E/DX2 ! ! A2 A(2,1,16) 123.645 estimate D2E/DX2 ! ! A3 A(6,1,16) 112.9906 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.7488 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.1154 estimate D2E/DX2 ! ! A6 A(3,2,7) 117.1358 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.9756 estimate D2E/DX2 ! ! A8 A(2,3,8) 117.1378 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.1146 estimate D2E/DX2 ! ! A10 A(3,4,9) 123.3645 estimate D2E/DX2 ! ! A11 A(3,4,15) 123.645 estimate D2E/DX2 ! ! A12 A(9,4,15) 112.9905 estimate D2E/DX2 ! ! A13 A(2,7,5) 116.2702 estimate D2E/DX2 ! ! A14 A(2,7,11) 122.1939 estimate D2E/DX2 ! ! A15 A(5,7,11) 121.5359 estimate D2E/DX2 ! ! A16 A(3,8,10) 122.193 estimate D2E/DX2 ! ! A17 A(3,8,12) 116.2706 estimate D2E/DX2 ! ! A18 A(10,8,12) 121.5364 estimate D2E/DX2 ! ! A19 A(8,10,11) 118.6851 estimate D2E/DX2 ! ! A20 A(8,10,13) 122.0162 estimate D2E/DX2 ! ! A21 A(11,10,13) 116.7557 estimate D2E/DX2 ! ! A22 A(7,11,10) 120.0807 estimate D2E/DX2 ! ! A23 A(7,11,14) 122.0157 estimate D2E/DX2 ! ! A24 A(10,11,14) 117.3538 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 179.9989 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -0.0005 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 0.0007 estimate D2E/DX2 ! ! D4 D(16,1,2,7) -179.9988 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -10.061 estimate D2E/DX2 ! ! D6 D(1,2,3,8) -179.9994 estimate D2E/DX2 ! ! D7 D(7,2,3,4) 169.9385 estimate D2E/DX2 ! ! D8 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,7,5) -0.0012 estimate D2E/DX2 ! ! D10 D(1,2,7,11) 179.9987 estimate D2E/DX2 ! ! D11 D(3,2,7,5) 179.9993 estimate D2E/DX2 ! ! D12 D(3,2,7,11) -0.0007 estimate D2E/DX2 ! ! D13 D(2,3,4,9) -169.646 estimate D2E/DX2 ! ! D14 D(2,3,4,15) 10.3538 estimate D2E/DX2 ! ! D15 D(8,3,4,9) -0.0002 estimate D2E/DX2 ! ! D16 D(8,3,4,15) 179.9996 estimate D2E/DX2 ! ! D17 D(2,3,8,10) 9.8652 estimate D2E/DX2 ! ! D18 D(2,3,8,12) -170.1347 estimate D2E/DX2 ! ! D19 D(4,3,8,10) -160.27 estimate D2E/DX2 ! ! D20 D(4,3,8,12) 19.73 estimate D2E/DX2 ! ! D21 D(2,7,11,10) -8.7299 estimate D2E/DX2 ! ! D22 D(2,7,11,14) -179.9996 estimate D2E/DX2 ! ! D23 D(5,7,11,10) 171.2701 estimate D2E/DX2 ! ! D24 D(5,7,11,14) 0.0004 estimate D2E/DX2 ! ! D25 D(3,8,10,11) -18.6787 estimate D2E/DX2 ! ! D26 D(3,8,10,13) 179.9994 estimate D2E/DX2 ! ! D27 D(12,8,10,11) 161.3213 estimate D2E/DX2 ! ! D28 D(12,8,10,13) -0.0006 estimate D2E/DX2 ! ! D29 D(8,10,11,7) 18.2409 estimate D2E/DX2 ! ! D30 D(8,10,11,14) -170.0906 estimate D2E/DX2 ! ! D31 D(13,10,11,7) -179.4631 estimate D2E/DX2 ! ! D32 D(13,10,11,14) -7.7946 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750417 1.470429 -0.000004 2 6 0 0.620616 0.743783 0.000007 3 6 0 0.620585 -0.743786 0.000006 4 6 0 1.742547 -1.455175 -0.199073 5 1 0 -0.674280 2.505645 0.000022 6 1 0 1.762039 2.550041 -0.000020 7 6 0 -0.690767 1.415920 0.000009 8 6 0 -0.690802 -1.415914 0.000006 9 1 0 1.747633 -2.522076 -0.364579 10 6 0 -1.841173 -0.744113 -0.195208 11 6 0 -1.848835 0.729154 -0.000005 12 1 0 -0.680922 -2.492776 0.167444 13 1 0 -2.808415 -1.243575 -0.194641 14 1 0 -2.816040 1.228691 -0.000010 15 1 0 2.731834 -1.021767 -0.210474 16 1 0 2.740144 1.037877 -0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343304 0.000000 3 C 2.485813 1.487569 0.000000 4 C 2.932379 2.476646 1.343318 0.000000 5 H 2.636442 2.186530 3.497925 4.644220 0.000000 6 H 1.079675 2.136683 3.486003 4.010206 2.436723 7 C 2.441792 1.473599 2.526653 3.768797 1.089850 8 C 3.780281 2.526679 1.473598 2.441794 3.921594 9 H 4.009117 3.474036 2.136697 1.079674 5.592546 10 C 4.223957 2.883114 2.469486 3.653583 3.458422 11 C 3.674793 2.469494 2.875341 4.208199 2.129671 12 H 4.652574 3.492471 2.186532 2.661607 5.001229 13 H 5.309110 3.968089 3.470694 4.555880 4.318458 14 H 4.572851 3.470697 3.962456 5.293720 2.493541 15 H 2.686729 2.760201 2.139847 1.080121 4.908009 16 H 1.080121 2.139834 2.768908 2.692606 3.716535 6 7 8 9 10 6 H 0.000000 7 C 2.702312 0.000000 8 C 4.663178 2.831834 0.000000 9 H 5.085222 4.646131 2.702311 0.000000 10 C 4.885968 2.455053 1.346394 4.008661 0.000000 11 C 4.044013 1.346391 2.437695 4.861892 1.486162 12 H 5.605899 3.912293 1.089846 2.486320 2.129676 13 H 5.942933 3.405178 2.133511 4.735083 1.088586 14 H 4.764953 2.133504 3.392723 5.918469 2.209168 15 H 3.707102 4.207234 3.451679 1.800924 4.581453 16 H 1.800925 3.451676 4.218113 3.713656 4.919558 11 12 13 14 15 11 C 0.000000 12 H 3.431165 0.000000 13 H 2.202348 2.493558 0.000000 14 H 1.088587 4.293726 2.479927 0.000000 15 H 4.908416 3.735451 5.544709 5.990639 0.000000 16 H 4.599352 4.919070 6.002450 5.559460 2.070384 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.774031 -1.442498 0.006665 2 6 0 -0.632655 -0.734495 0.028032 3 6 0 -0.608595 0.751782 0.085154 4 6 0 -1.719936 1.488102 -0.079955 5 1 0 0.633595 -2.515471 -0.047113 6 1 0 -1.803091 -2.520987 -0.034741 7 6 0 0.667682 -1.426954 -0.005376 8 6 0 0.713460 1.402421 0.103364 9 1 0 -1.708644 2.560528 -0.204339 10 6 0 1.851802 0.720377 -0.124167 11 6 0 1.836677 -0.759246 0.014271 12 1 0 0.721843 2.472061 0.312085 13 1 0 2.826976 1.203964 -0.110027 14 1 0 2.795673 -1.273769 -0.010522 15 1 0 -2.716140 1.071280 -0.102258 16 1 0 -2.756629 -0.994542 0.028990 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2101106 2.3572594 1.3639907 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.352433535262 -2.725926326750 0.012595587734 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 -1.195545311564 -1.387993829353 0.052972952516 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 -1.150078800313 1.420662949966 0.160917099186 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 -3.250207111502 2.812105608531 -0.151093808202 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 17 - 17 1.197320853106 -4.753551476320 -0.089030293308 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 H6 Shell 6 S 6 bf 18 - 18 -3.407348015834 -4.763974931228 -0.065650067365 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 1.261735943480 -2.696553116492 -0.010158821429 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 C8 Shell 8 SP 6 bf 23 - 26 1.348243595559 2.650191106322 0.195328934951 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 27 - 27 -3.228869919773 4.838697434069 -0.386144110944 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 28 - 31 3.499399289610 1.361315511250 -0.234641399250 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 C11 Shell 11 SP 6 bf 32 - 35 3.470815791217 -1.434767231602 0.026967854854 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.364085501944 4.671518546322 0.589754396883 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 5.342210271316 2.275162385303 -0.207920642039 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 5.283056999055 -2.407073669269 -0.019883071689 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 H15 Shell 15 S 6 bf 39 - 39 -5.132760858372 2.024426591907 -0.193239871691 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -5.209273998794 -1.879412912023 0.054783257991 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6094263686 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.947222424447E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 1.0038 ********************************************************************** 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08473 -1.00701 -0.98652 -0.89916 -0.82970 Alpha occ. eigenvalues -- -0.76189 -0.71694 -0.62400 -0.60045 -0.59050 Alpha occ. eigenvalues -- -0.52627 -0.52047 -0.50424 -0.48758 -0.48074 Alpha occ. eigenvalues -- -0.44684 -0.42388 -0.39384 -0.39179 -0.31654 Alpha virt. eigenvalues -- -0.02355 0.03994 0.04112 0.09595 0.14297 Alpha virt. eigenvalues -- 0.14653 0.15567 0.16929 0.19336 0.20040 Alpha virt. eigenvalues -- 0.20197 0.21486 0.21771 0.22062 0.22177 Alpha virt. eigenvalues -- 0.22516 0.22662 0.23025 0.23123 0.24293 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08473 -1.00701 -0.98652 -0.89916 -0.82970 1 1 C 1S 0.19688 -0.33332 0.30271 0.35261 0.29436 2 1PX 0.09090 -0.06495 0.11072 0.03759 -0.11279 3 1PY 0.06312 -0.08374 0.00579 0.00882 -0.01180 4 1PZ 0.00104 -0.00180 0.00081 0.00147 -0.00192 5 2 C 1S 0.40012 -0.29080 0.30258 0.14590 -0.17389 6 1PX 0.04737 0.18662 0.00315 -0.16872 -0.24215 7 1PY 0.04531 -0.01673 -0.20434 -0.09538 -0.07190 8 1PZ -0.00116 0.00069 -0.00456 0.00066 -0.00686 9 3 C 1S 0.40356 -0.28335 -0.30542 -0.14523 -0.17540 10 1PX 0.04641 0.18833 -0.00386 0.16114 -0.24217 11 1PY -0.04450 0.01588 -0.20298 -0.09746 0.07918 12 1PZ -0.01512 0.01736 0.01259 0.01644 -0.01645 13 4 C 1S 0.20114 -0.32883 -0.30928 -0.34697 0.29945 14 1PX 0.09020 -0.05884 -0.11013 -0.03673 -0.11399 15 1PY -0.06629 0.08519 0.01050 0.00893 0.01614 16 1PZ 0.00935 -0.01232 -0.01170 -0.00606 -0.00830 17 5 H 1S 0.10906 0.03570 0.17688 -0.11602 -0.07861 18 6 H 1S 0.06534 -0.11373 0.13813 0.15688 0.14505 19 7 C 1S 0.34582 0.14828 0.38410 -0.28340 -0.19605 20 1PX -0.00722 0.17985 -0.03610 -0.19401 0.16454 21 1PY 0.11547 0.05505 0.00304 -0.01200 -0.01752 22 1PZ 0.00231 -0.00080 0.00109 0.00062 -0.00669 23 8 C 1S 0.35117 0.16196 -0.37367 0.28091 -0.20066 24 1PX -0.01100 0.17820 0.04131 0.19127 0.16667 25 1PY -0.11459 -0.05945 -0.00124 -0.01397 0.01201 26 1PZ -0.01569 -0.01329 0.00822 -0.01423 -0.01403 27 9 H 1S 0.06696 -0.11153 -0.13998 -0.15465 0.14797 28 10 C 1S 0.31919 0.37631 -0.16828 0.28938 0.28790 29 1PX -0.11519 -0.03601 0.08179 -0.06712 0.18235 30 1PY -0.03867 -0.05253 -0.11848 0.18448 -0.11466 31 1PZ 0.02769 0.02769 -0.01772 0.02630 -0.00029 32 11 C 1S 0.31802 0.37132 0.18168 -0.29029 0.28891 33 1PX -0.11462 -0.03342 -0.08823 0.07601 0.18471 34 1PY 0.04249 0.05692 -0.11744 0.18730 0.10875 35 1PZ -0.00669 -0.00986 -0.00272 0.00369 -0.01672 36 12 H 1S 0.11105 0.04262 -0.17237 0.11692 -0.08226 37 13 H 1S 0.09398 0.14570 -0.06742 0.14220 0.19592 38 14 H 1S 0.09319 0.14313 0.07278 -0.14236 0.19610 39 15 H 1S 0.07296 -0.14908 -0.09198 -0.13707 0.20342 40 16 H 1S 0.07166 -0.14982 0.08869 0.14001 0.20035 6 7 8 9 10 O O O O O Eigenvalues -- -0.76189 -0.71694 -0.62400 -0.60045 -0.59050 1 1 C 1S 0.16568 0.25675 -0.08961 -0.03515 -0.03438 2 1PX -0.05782 -0.21536 0.26126 -0.17536 0.27367 3 1PY -0.17930 -0.06189 0.09545 0.30214 0.22575 4 1PZ -0.00609 0.00146 0.00547 0.01403 0.01579 5 2 C 1S -0.22130 -0.19434 0.09830 -0.01820 0.21431 6 1PX 0.03508 -0.16422 -0.14373 -0.16572 -0.13486 7 1PY -0.30823 0.11460 -0.08020 0.25600 -0.08966 8 1PZ -0.01206 0.01182 0.00338 0.01766 0.01518 9 3 C 1S -0.21734 0.19667 0.09866 -0.03826 -0.21050 10 1PX 0.04685 0.16295 -0.14331 -0.16580 0.15086 11 1PY 0.30953 0.10671 0.08442 -0.25891 -0.07467 12 1PZ 0.00473 0.02482 0.01130 0.00533 0.03833 13 4 C 1S 0.16548 -0.25452 -0.08645 -0.03131 0.03881 14 1PX -0.05068 0.20989 0.25254 -0.20865 -0.25681 15 1PY 0.18057 -0.07055 -0.10268 -0.27838 0.25885 16 1PZ -0.01345 0.03054 0.04360 0.01173 -0.03884 17 5 H 1S 0.25211 -0.08138 0.18757 0.08053 -0.24649 18 6 H 1S 0.18492 0.16533 -0.10777 -0.20710 -0.18109 19 7 C 1S 0.27583 -0.14602 0.00762 0.06794 -0.17581 20 1PX 0.02610 0.28563 -0.06560 0.27786 0.00756 21 1PY -0.21100 0.01527 -0.28447 -0.09336 0.22264 22 1PZ -0.00368 0.00308 -0.00561 0.01048 0.02389 23 8 C 1S 0.27855 0.14145 0.00759 0.08258 0.16975 24 1PX 0.02882 -0.28226 -0.05465 0.28120 -0.02702 25 1PY 0.20928 0.02036 0.28516 0.11081 0.20888 26 1PZ 0.01675 0.03733 0.04766 0.00032 0.07611 27 9 H 1S 0.18423 -0.16660 -0.10758 -0.19303 0.19943 28 10 C 1S -0.10511 -0.24143 0.02981 -0.04367 -0.18760 29 1PX -0.10917 -0.08679 0.35035 -0.12072 -0.13554 30 1PY 0.20312 -0.14167 0.13948 0.29639 -0.09195 31 1PZ 0.01105 0.00416 -0.01582 0.02538 0.04683 32 11 C 1S -0.10325 0.24388 0.02940 -0.02864 0.18742 33 1PX -0.11315 0.08806 0.34714 -0.12134 0.15171 34 1PY -0.20147 -0.14260 -0.14814 -0.29731 -0.06099 35 1PZ 0.01187 0.00437 -0.00031 0.02738 0.02558 36 12 H 1S 0.25241 0.08000 0.18955 0.10723 0.24097 37 13 H 1S -0.05378 -0.19676 0.26336 -0.00924 -0.20704 38 14 H 1S -0.05151 0.20051 0.26314 0.00458 0.20714 39 15 H 1S 0.07181 -0.20897 -0.17856 0.18998 0.10975 40 16 H 1S 0.07229 0.21225 -0.18221 0.17863 -0.11932 11 12 13 14 15 O O O O O Eigenvalues -- -0.52627 -0.52047 -0.50424 -0.48758 -0.48074 1 1 C 1S 0.01755 0.03038 0.04036 -0.00689 0.02532 2 1PX -0.20432 0.29405 -0.17893 -0.03656 0.12262 3 1PY -0.06358 0.11564 0.43614 0.23941 -0.22174 4 1PZ 0.02662 -0.02644 -0.01059 0.21102 0.17202 5 2 C 1S 0.04697 -0.03725 0.02330 -0.06432 0.03857 6 1PX 0.23284 -0.27304 -0.12691 -0.08740 -0.05136 7 1PY 0.05528 -0.21361 0.06788 -0.13417 0.13193 8 1PZ 0.04896 -0.06089 -0.04630 0.30599 0.27786 9 3 C 1S -0.02540 -0.06846 -0.01132 -0.01478 0.06742 10 1PX -0.10892 -0.32789 0.17062 -0.00103 -0.02964 11 1PY -0.02119 0.23486 0.01563 0.14295 -0.13476 12 1PZ 0.07275 -0.08026 -0.06394 0.33943 0.20463 13 4 C 1S -0.02325 0.01599 -0.04316 -0.00942 0.02704 14 1PX 0.05968 0.36390 0.17065 -0.04495 0.12201 15 1PY -0.01788 -0.10125 0.46035 -0.08178 0.26483 16 1PZ 0.05499 0.01673 -0.08660 0.23349 0.11107 17 5 H 1S -0.26843 -0.13481 0.07782 0.15477 -0.09365 18 6 H 1S 0.05085 -0.08000 -0.28930 -0.18505 0.17282 19 7 C 1S 0.06916 -0.01283 0.06515 0.04999 -0.05151 20 1PX -0.00615 0.22030 0.10447 -0.06224 0.18352 21 1PY 0.42170 0.16315 -0.07378 -0.17661 0.07393 22 1PZ 0.05180 -0.03485 -0.05416 0.24297 0.26582 23 8 C 1S -0.05821 -0.03894 -0.06651 0.01700 -0.06462 24 1PX -0.06867 0.19365 -0.11796 -0.09240 0.17543 25 1PY 0.43848 0.04648 -0.07188 -0.03357 -0.18751 26 1PZ 0.14353 -0.07450 -0.08139 0.30151 0.12458 27 9 H 1S -0.02008 -0.06683 0.31681 -0.08711 0.20306 28 10 C 1S -0.03858 0.04085 0.05679 0.03118 -0.01004 29 1PX 0.36533 -0.20785 0.15555 0.00680 -0.00670 30 1PY 0.02145 -0.04728 0.04568 -0.26284 0.30411 31 1PZ 0.02212 -0.02634 -0.09312 0.26176 0.18954 32 11 C 1S 0.01928 0.05652 -0.06267 0.00208 -0.01647 33 1PX -0.24814 -0.33762 -0.12457 -0.05239 -0.04097 34 1PY 0.03299 0.06092 -0.02299 0.28488 -0.28253 35 1PZ 0.03760 -0.03589 -0.06101 0.22164 0.25949 36 12 H 1S 0.30143 0.00035 -0.09014 0.02478 -0.15840 37 13 H 1S 0.22467 -0.13448 0.15414 -0.06807 0.09326 38 14 H 1S -0.15962 -0.21289 -0.11032 -0.14186 0.06130 39 15 H 1S -0.04244 -0.21512 -0.24076 0.05663 -0.16376 40 16 H 1S 0.12372 -0.15589 0.24692 0.10341 -0.15267 16 17 18 19 20 O O O O O Eigenvalues -- -0.44684 -0.42388 -0.39384 -0.39179 -0.31654 1 1 C 1S 0.03621 -0.02306 0.00657 -0.00487 0.00295 2 1PX 0.31188 0.01799 0.01504 0.01242 0.00573 3 1PY -0.08437 -0.19465 0.03342 -0.03548 -0.01095 4 1PZ -0.01951 -0.08324 -0.38388 0.29036 0.45869 5 2 C 1S -0.06092 0.02192 -0.01708 -0.00408 -0.01082 6 1PX -0.29232 -0.11443 -0.02244 -0.02965 0.00488 7 1PY 0.02062 0.36680 -0.01556 0.04179 -0.04099 8 1PZ -0.01258 -0.07074 -0.39126 0.28529 0.23530 9 3 C 1S 0.06543 0.02428 -0.00335 -0.01773 -0.00530 10 1PX 0.28596 -0.12880 0.05656 0.02273 0.02090 11 1PY 0.00282 -0.36050 0.03316 -0.05597 0.01578 12 1PZ 0.05476 0.01564 -0.29895 -0.39177 -0.23138 13 4 C 1S -0.03476 -0.02133 0.00157 -0.01188 0.01526 14 1PX -0.30739 0.03721 0.01485 -0.00146 0.05048 15 1PY -0.06037 0.20580 -0.05013 -0.05160 -0.06585 16 1PZ 0.00627 -0.01907 -0.29047 -0.40127 -0.43991 17 5 H 1S 0.01978 0.23438 0.00091 0.05370 -0.01902 18 6 H 1S 0.08301 0.16312 -0.01262 0.02064 -0.00706 19 7 C 1S -0.02863 -0.02857 0.00410 -0.00652 0.00388 20 1PX 0.34334 0.10996 0.01855 0.02068 0.00398 21 1PY -0.05111 -0.28148 -0.00460 -0.07505 0.02862 22 1PZ -0.06620 -0.11405 0.17895 0.43244 -0.36266 23 8 C 1S 0.02507 -0.03064 0.00248 0.00220 0.00960 24 1PX -0.33165 0.13518 -0.01717 -0.06674 0.03570 25 1PY -0.05316 0.25371 -0.08073 0.14874 -0.08257 26 1PZ 0.00933 0.14036 0.28360 -0.35604 0.34968 27 9 H 1S -0.07206 0.17124 -0.01791 -0.01001 -0.00971 28 10 C 1S 0.03041 0.01613 -0.03909 0.01496 -0.03216 29 1PX 0.27241 -0.05934 0.08663 0.00588 0.03923 30 1PY -0.00292 -0.27454 0.01345 -0.09310 0.01713 31 1PZ -0.08900 0.07611 0.46615 -0.20501 0.32186 32 11 C 1S -0.02755 0.01618 0.00570 0.02747 -0.02118 33 1PX -0.28473 -0.05594 -0.02288 -0.02064 -0.00371 34 1PY -0.02171 0.27006 0.00995 0.10670 -0.04143 35 1PZ -0.08221 -0.08594 0.40620 0.29317 -0.32345 36 12 H 1S -0.02931 0.22802 -0.02834 0.07726 -0.01772 37 13 H 1S 0.22393 -0.14451 0.04894 -0.02279 0.02013 38 14 H 1S -0.21968 -0.14430 -0.02514 -0.04968 0.00672 39 15 H 1S 0.21019 -0.12242 0.01432 0.01635 -0.00039 40 16 H 1S -0.22013 -0.11232 -0.00177 -0.01993 0.00306 21 22 23 24 25 V V V V V Eigenvalues -- -0.02355 0.03994 0.04112 0.09595 0.14297 1 1 C 1S 0.00011 0.00081 0.00181 0.00138 0.01873 2 1PX 0.00315 -0.00071 0.00240 -0.00029 0.02082 3 1PY -0.01806 0.01401 -0.01105 0.01197 0.09743 4 1PZ 0.43693 -0.34219 0.29195 -0.28367 0.00322 5 2 C 1S 0.01214 0.01614 0.01231 0.00708 0.08804 6 1PX -0.00582 0.00757 0.00874 0.01130 -0.10958 7 1PY 0.03833 0.00410 0.01843 -0.01729 0.45454 8 1PZ -0.24691 0.38278 -0.31914 0.46278 0.02508 9 3 C 1S -0.00804 -0.01430 -0.03123 -0.04192 -0.08455 10 1PX 0.02412 0.03143 0.02633 0.02929 0.13789 11 1PY -0.00071 0.00993 -0.00795 -0.02030 0.45477 12 1PZ -0.24910 -0.29515 -0.41684 -0.43662 -0.01351 13 4 C 1S -0.01264 -0.00180 0.01212 0.02273 -0.01618 14 1PX -0.04932 -0.01929 -0.01579 0.00586 -0.01100 15 1PY 0.05378 0.02858 0.03364 0.01490 0.09518 16 1PZ 0.43382 0.25935 0.37634 0.26742 -0.01328 17 5 H 1S 0.01566 -0.00296 -0.00903 0.00401 0.20520 18 6 H 1S 0.00471 0.00311 0.00011 -0.00102 0.13766 19 7 C 1S -0.00112 0.00104 -0.00961 -0.01358 0.06442 20 1PX 0.00748 0.01575 0.01316 0.00724 -0.07794 21 1PY 0.00532 -0.00672 -0.02149 0.00131 0.18432 22 1PZ -0.35794 0.21651 0.43894 -0.35483 0.01351 23 8 C 1S -0.00063 0.01266 0.01105 0.00262 -0.07465 24 1PX -0.04046 -0.01198 0.03454 0.01321 0.09848 25 1PY 0.06320 0.04625 -0.08118 -0.07086 0.17539 26 1PZ -0.35931 -0.30241 0.39087 0.31513 0.08213 27 9 H 1S -0.00726 -0.01222 -0.00777 -0.01066 -0.13856 28 10 C 1S -0.04198 -0.05033 0.02472 0.02182 -0.10961 29 1PX 0.03697 0.05274 -0.00509 -0.01442 -0.01918 30 1PY 0.01004 -0.01200 -0.03888 -0.01705 0.35420 31 1PZ 0.33214 0.48641 -0.21217 -0.30936 -0.04821 32 11 C 1S 0.02772 -0.00852 -0.03717 -0.00361 0.11532 33 1PX 0.00149 0.00042 -0.00205 0.00037 0.02528 34 1PY 0.04777 0.00131 -0.05742 -0.01656 0.34867 35 1PZ 0.33057 -0.44163 -0.29454 0.33134 -0.02751 36 12 H 1S -0.00677 -0.01577 0.02559 0.03522 -0.19984 37 13 H 1S 0.01493 0.01386 -0.00269 -0.00002 -0.07723 38 14 H 1S -0.01693 -0.00732 0.00915 -0.00087 0.07113 39 15 H 1S 0.00838 0.01004 -0.00191 -0.00060 0.08886 40 16 H 1S -0.00270 -0.00037 0.00098 0.00152 -0.08512 26 27 28 29 30 V V V V V Eigenvalues -- 0.14653 0.15567 0.16929 0.19336 0.20040 1 1 C 1S 0.05381 0.05234 -0.04987 0.12952 -0.16958 2 1PX 0.15116 0.02858 0.00954 0.09260 -0.26589 3 1PY 0.00865 -0.03905 -0.05358 0.17835 -0.13320 4 1PZ 0.00261 -0.00488 -0.00129 0.00923 0.00064 5 2 C 1S 0.14745 -0.35931 0.25269 -0.19667 0.22907 6 1PX 0.39511 -0.13178 0.28763 0.03122 -0.23461 7 1PY -0.13498 -0.34313 -0.12231 0.12640 -0.05901 8 1PZ -0.01487 -0.00873 -0.01049 -0.00334 -0.01181 9 3 C 1S 0.17039 0.34658 -0.24951 -0.19457 -0.22300 10 1PX 0.40637 0.11646 -0.27792 0.02115 0.22332 11 1PY 0.10166 -0.35654 -0.11031 -0.12555 -0.06309 12 1PZ 0.03177 -0.04502 -0.00051 0.03648 0.04815 13 4 C 1S 0.05061 -0.04825 0.05247 0.12740 0.16389 14 1PX 0.15000 -0.03026 -0.00437 0.08177 0.25184 15 1PY -0.01588 -0.03849 -0.05528 -0.18019 -0.13871 16 1PZ 0.00593 0.03642 0.00106 0.01926 0.02820 17 5 H 1S -0.01065 0.02571 0.11063 0.08123 0.04159 18 6 H 1S -0.05991 -0.12931 -0.02788 0.09238 -0.00275 19 7 C 1S -0.17087 0.08210 -0.17994 0.26648 -0.20097 20 1PX 0.38261 -0.11540 0.37731 0.16645 -0.22198 21 1PY -0.15959 0.08651 -0.07496 0.28644 -0.12018 22 1PZ -0.01074 0.01797 0.00851 0.00901 -0.00039 23 8 C 1S -0.17867 -0.08177 0.17164 0.26996 0.21515 24 1PX 0.39774 0.10402 -0.36906 0.15157 0.21705 25 1PY 0.15094 0.07403 -0.06083 -0.27764 -0.11271 26 1PZ -0.01212 0.03237 0.04225 -0.07770 -0.04429 27 9 H 1S -0.05223 0.12952 0.02655 0.09369 0.00610 28 10 C 1S 0.01461 -0.19833 -0.13082 -0.18135 -0.32657 29 1PX 0.12395 0.02230 -0.11743 0.34569 0.16434 30 1PY -0.02079 0.38085 0.30998 -0.11569 -0.05350 31 1PZ -0.01909 -0.04177 -0.01133 -0.04848 -0.05518 32 11 C 1S 0.01035 0.20224 0.13733 -0.18447 0.33856 33 1PX 0.12358 -0.02308 0.12574 0.34996 -0.15107 34 1PY 0.00953 0.37563 0.30162 0.11190 -0.05782 35 1PZ 0.00927 -0.04038 -0.03269 0.00737 -0.01244 36 12 H 1S -0.00269 -0.01954 -0.11107 0.07262 -0.06137 37 13 H 1S -0.16686 -0.04308 0.09781 -0.11766 0.14627 38 14 H 1S -0.16439 0.04810 -0.10676 -0.11211 -0.17199 39 15 H 1S 0.14092 -0.01484 -0.10467 -0.10924 0.05425 40 16 H 1S 0.14038 0.01099 0.10962 -0.10685 -0.05750 31 32 33 34 35 V V V V V Eigenvalues -- 0.20197 0.21486 0.21771 0.22062 0.22177 1 1 C 1S 0.09440 -0.08683 -0.09291 -0.02821 0.01714 2 1PX 0.24985 -0.26223 -0.10632 0.31551 0.13626 3 1PY 0.13228 -0.13727 -0.30057 -0.25555 -0.17829 4 1PZ 0.00734 -0.00175 -0.01097 -0.00998 -0.00954 5 2 C 1S -0.17228 0.17953 0.15961 -0.12093 0.00893 6 1PX 0.18840 -0.21990 -0.18288 -0.05482 0.05500 7 1PY 0.11643 -0.11200 -0.12063 0.12713 0.01079 8 1PZ -0.00552 -0.00839 -0.00387 0.00233 0.00486 9 3 C 1S -0.19131 -0.21219 0.10555 -0.09800 0.05117 10 1PX 0.19753 0.24299 -0.12547 -0.08720 -0.06123 11 1PY -0.12413 -0.14802 0.09373 -0.12625 0.06765 12 1PZ 0.04196 0.02757 -0.00287 0.00485 -0.01301 13 4 C 1S 0.10730 0.10310 -0.06308 -0.04091 -0.01956 14 1PX 0.26443 0.27923 -0.01072 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0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84907 37 13 H 1S 0.00000 0.85426 38 14 H 1S 0.00000 0.00000 0.85459 39 15 H 1S 0.00000 0.00000 0.00000 0.84148 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84174 Gross orbital populations: 1 1 1 C 1S 1.12354 2 1PX 1.07422 3 1PY 1.12042 4 1PZ 1.05109 5 2 C 1S 1.08957 6 1PX 0.94757 7 1PY 0.94767 8 1PZ 0.95000 9 3 C 1S 1.09032 10 1PX 0.94734 11 1PY 0.95006 12 1PZ 0.95206 13 4 C 1S 1.12388 14 1PX 1.07722 15 1PY 1.11910 16 1PZ 1.04423 17 5 H 1S 0.84857 18 6 H 1S 0.84338 19 7 C 1S 1.11381 20 1PX 0.98010 21 1PY 1.07130 22 1PZ 1.01051 23 8 C 1S 1.11421 24 1PX 0.98192 25 1PY 1.07395 26 1PZ 0.99819 27 9 H 1S 0.84343 28 10 C 1S 1.11438 29 1PX 1.04382 30 1PY 0.98686 31 1PZ 0.99339 32 11 C 1S 1.11347 33 1PX 1.04280 34 1PY 0.98729 35 1PZ 0.98920 36 12 H 1S 0.84907 37 13 H 1S 0.85426 38 14 H 1S 0.85459 39 15 H 1S 0.84148 40 16 H 1S 0.84174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.369275 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.934807 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.939773 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.364429 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848567 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843381 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 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 C 4.175725 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.168274 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843427 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.138455 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.132755 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849067 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 13 14 15 16 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 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854255 0.000000 0.000000 0.000000 14 H 0.000000 0.854591 0.000000 0.000000 15 H 0.000000 0.000000 0.841477 0.000000 16 H 0.000000 0.000000 0.000000 0.841741 Mulliken charges: 1 1 C -0.369275 2 C 0.065193 3 C 0.060227 4 C -0.364429 5 H 0.151433 6 H 0.156619 7 C -0.175725 8 C -0.168274 9 H 0.156573 10 C -0.138455 11 C -0.132755 12 H 0.150933 13 H 0.145745 14 H 0.145409 15 H 0.158523 16 H 0.158259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054397 2 C 0.065193 3 C 0.060227 4 C -0.049333 7 C -0.024292 8 C -0.017341 10 C 0.007290 11 C 0.012653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2691 Y= 0.0269 Z= 0.0302 Tot= 0.2721 N-N= 1.866094263686D+02 E-N=-3.230544139010D+02 KE=-2.478876867878D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.084731 -1.079972 2 O -1.007013 -0.997708 3 O -0.986519 -0.982394 4 O -0.899159 -0.888562 5 O -0.829704 -0.830380 6 O -0.761893 -0.750651 7 O -0.716940 -0.713302 8 O -0.624002 -0.602971 9 O -0.600451 -0.557226 10 O -0.590504 -0.591064 11 O -0.526274 -0.505972 12 O -0.520473 -0.478361 13 O -0.504244 -0.505775 14 O -0.487579 -0.471470 15 O -0.480737 -0.466174 16 O -0.446845 -0.424309 17 O -0.423879 -0.420381 18 O -0.393841 -0.398105 19 O -0.391788 -0.391775 20 O -0.316537 -0.337831 21 V -0.023550 -0.291005 22 V 0.039944 -0.250400 23 V 0.041123 -0.253373 24 V 0.095954 -0.217884 25 V 0.142969 -0.195693 26 V 0.146528 -0.192570 27 V 0.155671 -0.204550 28 V 0.169292 -0.185562 29 V 0.193361 -0.178761 30 V 0.200401 -0.186891 31 V 0.201966 -0.206927 32 V 0.214859 -0.187543 33 V 0.217708 -0.200045 34 V 0.220616 -0.217579 35 V 0.221772 -0.214862 36 V 0.225164 -0.214499 37 V 0.226619 -0.183810 38 V 0.230246 -0.198534 39 V 0.231232 -0.222795 40 V 0.242931 -0.220994 Total kinetic energy from orbitals=-2.478876867878D+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 0.000133108 0.000252702 0.000266143 2 6 -0.000079041 0.000706554 0.004581700 3 6 -0.000771574 0.001692232 -0.011456141 4 6 0.000314721 -0.001539989 0.003406712 5 1 -0.000090615 0.000130711 0.003294227 6 1 0.000068577 -0.000130727 -0.000545965 7 6 -0.000998620 -0.001555887 0.002530432 8 6 0.000619394 -0.001023116 -0.002537504 9 1 0.000255457 -0.000413981 0.002736939 10 6 -0.001929648 0.016566868 0.033809207 11 6 0.000972391 -0.013014200 -0.025956117 12 1 0.000617158 -0.001099583 -0.005347775 13 1 0.000665598 0.000976119 -0.006253771 14 1 0.000384556 -0.001849238 0.002612096 15 1 -0.000114845 0.000150316 -0.001587739 16 1 -0.000046618 0.000151219 0.000447556 ------------------------------------------------------------------- Cartesian Forces: Max 0.033809207 RMS 0.007297534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017915845 RMS 0.003136341 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01018 0.01455 0.01504 0.01755 0.01845 Eigenvalues --- 0.02013 0.02083 0.02159 0.02444 0.02839 Eigenvalues --- 0.02839 0.02839 0.02839 0.15207 0.15845 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21576 0.22032 0.24248 0.24578 Eigenvalues --- 0.25000 0.32376 0.33764 0.33977 0.34830 Eigenvalues --- 0.34830 0.34976 0.34977 0.35153 0.35980 Eigenvalues --- 0.35980 0.36034 0.36034 0.53135 0.54825 Eigenvalues --- 0.56468 0.56471 RFO step: Lambda=-1.16106254D-02 EMin= 1.01838036D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04582681 RMS(Int)= 0.00519478 Iteration 2 RMS(Cart)= 0.00488223 RMS(Int)= 0.00264291 Iteration 3 RMS(Cart)= 0.00003182 RMS(Int)= 0.00264270 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00264270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53848 0.00028 0.00000 0.00048 0.00048 2.53896 R2 2.04029 -0.00013 0.00000 -0.00035 -0.00035 2.03994 R3 2.04113 -0.00010 0.00000 -0.00028 -0.00028 2.04085 R4 2.81110 0.00049 0.00000 0.00114 0.00082 2.81192 R5 2.78470 0.00002 0.00000 0.00000 -0.00058 2.78412 R6 2.53850 0.00066 0.00000 0.00115 0.00115 2.53965 R7 2.78470 -0.00029 0.00000 -0.00096 -0.00069 2.78401 R8 2.04029 -0.00001 0.00000 -0.00002 -0.00002 2.04026 R9 2.04113 -0.00003 0.00000 -0.00008 -0.00008 2.04106 R10 2.05952 0.00013 0.00000 0.00036 0.00036 2.05988 R11 2.54431 -0.00117 0.00000 -0.00195 -0.00220 2.54211 R12 2.54432 -0.00002 0.00000 0.00024 0.00084 2.54515 R13 2.05951 0.00027 0.00000 0.00075 0.00075 2.06026 R14 2.80844 -0.01792 0.00000 -0.05122 -0.05089 2.75755 R15 2.05713 -0.00104 0.00000 -0.00288 -0.00288 2.05424 R16 2.05713 -0.00119 0.00000 -0.00329 -0.00329 2.05384 A1 2.15311 0.00001 0.00000 0.00008 0.00008 2.15319 A2 2.15801 0.00012 0.00000 0.00067 0.00067 2.15869 A3 1.97206 -0.00013 0.00000 -0.00075 -0.00075 1.97130 A4 2.14237 0.00091 0.00000 0.00173 0.00284 2.14522 A5 2.09641 0.00044 0.00000 -0.00008 0.00108 2.09749 A6 2.04441 -0.00135 0.00000 -0.00165 -0.00411 2.04029 A7 2.12888 0.00256 0.00000 0.01412 0.01332 2.14220 A8 2.04444 -0.00163 0.00000 0.00146 -0.00192 2.04252 A9 2.09639 -0.00046 0.00000 0.00114 0.00011 2.09650 A10 2.15312 -0.00001 0.00000 -0.00005 -0.00013 2.15298 A11 2.15801 0.00010 0.00000 0.00057 0.00048 2.15850 A12 1.97206 -0.00009 0.00000 -0.00051 -0.00059 1.97147 A13 2.02930 0.00013 0.00000 -0.00162 -0.00050 2.02880 A14 2.13269 -0.00008 0.00000 0.00434 0.00191 2.13460 A15 2.12120 -0.00006 0.00000 -0.00273 -0.00159 2.11961 A16 2.13267 -0.00117 0.00000 -0.00038 -0.00151 2.13116 A17 2.02931 0.00040 0.00000 -0.00093 -0.00054 2.02877 A18 2.12121 0.00078 0.00000 0.00131 0.00166 2.12287 A19 2.07145 0.00432 0.00000 0.03969 0.02825 2.09970 A20 2.12959 -0.00031 0.00000 0.02353 0.01282 2.14241 A21 2.03777 -0.00152 0.00000 0.01313 0.00232 2.04009 A22 2.09580 0.00197 0.00000 0.01792 0.01151 2.10731 A23 2.12958 0.00060 0.00000 0.01066 0.00637 2.13595 A24 2.04821 -0.00180 0.00000 -0.00465 -0.00883 2.03938 D1 3.14157 -0.00094 0.00000 -0.02291 -0.02255 3.11902 D2 -0.00001 0.00000 0.00000 -0.00035 -0.00071 -0.00072 D3 0.00001 -0.00085 0.00000 -0.02079 -0.02043 -0.02041 D4 -3.14157 0.00009 0.00000 0.00177 0.00141 -3.14016 D5 -0.17560 0.00030 0.00000 0.02404 0.02504 -0.15056 D6 -3.14158 -0.00264 0.00000 -0.08394 -0.08314 3.05847 D7 2.96599 -0.00061 0.00000 0.00211 0.00387 2.96985 D8 0.00000 -0.00355 0.00000 -0.10587 -0.10431 -0.10431 D9 -0.00002 -0.00074 0.00000 -0.00956 -0.00955 -0.00958 D10 3.14157 -0.00035 0.00000 0.00906 0.01013 -3.13148 D11 3.14158 0.00015 0.00000 0.01177 0.01101 -3.13060 D12 -0.00001 0.00054 0.00000 0.03038 0.03069 0.03068 D13 -2.96088 -0.00383 0.00000 -0.11481 -0.11484 -3.07572 D14 0.18071 -0.00282 0.00000 -0.08951 -0.08954 0.09117 D15 0.00000 -0.00091 0.00000 -0.00361 -0.00358 -0.00358 D16 3.14159 0.00011 0.00000 0.02170 0.02173 -3.11987 D17 0.17218 -0.00070 0.00000 -0.00697 -0.00570 0.16648 D18 -2.96941 -0.00135 0.00000 -0.03546 -0.03516 -3.00457 D19 -2.79724 -0.00391 0.00000 -0.11421 -0.11230 -2.90954 D20 0.34435 -0.00456 0.00000 -0.14270 -0.14176 0.20259 D21 -0.15236 0.00520 0.00000 0.14826 0.14715 -0.00521 D22 -3.14159 -0.00079 0.00000 -0.04016 -0.04197 3.09963 D23 2.98923 0.00561 0.00000 0.16784 0.16784 -3.12611 D24 0.00001 -0.00039 0.00000 -0.02057 -0.02128 -0.02127 D25 -0.32600 0.00565 0.00000 0.18028 0.18077 -0.14523 D26 3.14158 -0.00301 0.00000 -0.09440 -0.09585 3.04573 D27 2.81559 0.00634 0.00000 0.21025 0.21181 3.02740 D28 -0.00001 -0.00232 0.00000 -0.06443 -0.06481 -0.06482 D29 0.31836 -0.00818 0.00000 -0.25547 -0.25629 0.06207 D30 -2.96864 -0.00227 0.00000 -0.07446 -0.07610 -3.04474 D31 -3.13222 0.00018 0.00000 0.00648 0.00615 -3.12608 D32 -0.13604 0.00609 0.00000 0.18749 0.18634 0.05030 Item Value Threshold Converged? Maximum Force 0.017916 0.000450 NO RMS Force 0.003136 0.000300 NO Maximum Displacement 0.219380 0.001800 NO RMS Displacement 0.048596 0.001200 NO Predicted change in Energy=-7.854580D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.749430 1.475832 0.032138 2 6 0 0.621799 0.746507 -0.008904 3 6 0 0.622105 -0.740767 -0.055414 4 6 0 1.742494 -1.462256 -0.229525 5 1 0 -0.678635 2.503721 -0.013303 6 1 0 1.758273 2.555200 0.045681 7 6 0 -0.691300 1.414014 -0.037101 8 6 0 -0.687155 -1.412917 0.011427 9 1 0 1.747349 -2.537790 -0.323713 10 6 0 -1.846284 -0.733072 -0.079117 11 6 0 -1.846952 0.726106 -0.066896 12 1 0 -0.667195 -2.498504 0.110092 13 1 0 -2.814955 -1.224834 -0.118425 14 1 0 -2.816776 1.216372 -0.049215 15 1 0 2.732278 -1.031591 -0.267350 16 1 0 2.740107 1.046339 0.053079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343559 0.000000 3 C 2.488341 1.488002 0.000000 4 C 2.949725 2.486618 1.343925 0.000000 5 H 2.637067 2.186080 3.495769 4.651623 0.000000 6 H 1.079490 2.136802 3.487764 4.026902 2.438165 7 C 2.442494 1.473291 2.523579 3.772706 1.090040 8 C 3.779186 2.525250 1.473232 2.442066 3.916725 9 H 4.029366 3.486055 2.137159 1.079661 5.603444 10 C 4.221469 2.878458 2.468515 3.665196 3.441593 11 C 3.675032 2.469516 2.871949 4.207078 2.127850 12 H 4.652043 3.493675 2.186167 2.644948 5.003760 13 H 5.305646 3.963516 3.471552 4.564982 4.298492 14 H 4.574295 3.470763 3.956808 5.290983 2.496037 15 H 2.709770 2.771742 2.140637 1.080081 4.919075 16 H 1.079974 2.140320 2.773347 2.714433 3.717010 6 7 8 9 10 6 H 0.000000 7 C 2.703620 0.000000 8 C 4.661249 2.827351 0.000000 9 H 5.106380 4.652516 2.702677 0.000000 10 C 4.880691 2.438388 1.346837 4.028775 0.000000 11 C 4.044243 1.345227 2.434479 4.861890 1.459230 12 H 5.605976 3.915360 1.090244 2.453518 2.131385 13 H 5.935487 3.388222 2.140041 4.751906 1.087060 14 H 4.767865 2.134680 3.384099 5.916106 2.177861 15 H 3.729845 4.213654 3.451904 1.800527 4.592143 16 H 1.800199 3.452226 4.218507 3.738118 4.921256 11 12 13 14 15 11 C 0.000000 12 H 3.438207 0.000000 13 H 2.178498 2.507455 0.000000 14 H 1.086845 4.294925 2.442187 0.000000 15 H 4.909076 3.721655 5.552596 5.991070 0.000000 16 H 4.599788 4.917202 6.003862 5.560424 2.102506 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.763458 -1.459019 0.055385 2 6 0 -0.629013 -0.739682 0.028176 3 6 0 -0.614844 0.748245 0.032828 4 6 0 -1.729566 1.486137 -0.105175 5 1 0 0.653620 -2.508225 -0.049621 6 1 0 -1.783000 -2.538077 0.031902 7 6 0 0.676987 -1.418520 -0.036070 8 6 0 0.701678 1.404965 0.109652 9 1 0 -1.724536 2.564276 -0.162280 10 6 0 1.853000 0.717438 -0.015786 11 6 0 1.839143 -0.741232 -0.053742 12 1 0 0.693566 2.486648 0.245773 13 1 0 2.826132 1.200847 -0.047841 14 1 0 2.804124 -1.241196 -0.062617 15 1 0 -2.723940 1.066650 -0.147892 16 1 0 -2.749527 -1.020918 0.100975 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2118428 2.3575319 1.3633880 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6862157989 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\carbon_op+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000037 0.000068 -0.002945 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.881710969446E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0036 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 -0.000143152 -0.000451470 0.000317797 2 6 0.000360885 -0.000382622 -0.000938926 3 6 0.000511540 0.000667751 -0.001519830 4 6 -0.000232819 0.000188769 0.003335743 5 1 0.000000445 0.000191140 -0.000105247 6 1 0.000007388 -0.000002770 0.000102072 7 6 0.001046306 0.001551350 0.001613079 8 6 -0.000554688 -0.001425003 -0.002883829 9 1 0.000053592 0.000036840 0.000609289 10 6 0.000893159 0.001274657 0.004371163 11 6 -0.000766500 -0.001647289 -0.001241836 12 1 -0.000155301 -0.000049066 -0.001544160 13 1 -0.000047793 -0.001222396 0.000837336 14 1 -0.000591941 0.001134246 -0.001473171 15 1 -0.000292995 0.000153107 -0.001762286 16 1 -0.000088126 -0.000017244 0.000282807 ------------------------------------------------------------------- Cartesian Forces: Max 0.004371163 RMS 0.001216221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001777693 RMS 0.000674569 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.55D-03 DEPred=-7.85D-03 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 5.74D-01 DXNew= 5.0454D-01 1.7222D+00 Trust test= 8.34D-01 RLast= 5.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01022 0.01374 0.01466 0.01763 0.01791 Eigenvalues --- 0.02005 0.02096 0.02363 0.02657 0.02801 Eigenvalues --- 0.02839 0.02839 0.03129 0.15979 0.15994 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16073 0.21911 0.22308 0.24323 0.24917 Eigenvalues --- 0.25003 0.32194 0.33476 0.34006 0.34830 Eigenvalues --- 0.34831 0.34976 0.35022 0.35172 0.35980 Eigenvalues --- 0.35980 0.36034 0.36034 0.53207 0.54916 Eigenvalues --- 0.56470 0.56493 RFO step: Lambda=-9.96070976D-04 EMin= 1.02159777D-02 Quartic linear search produced a step of 0.15342. Iteration 1 RMS(Cart)= 0.03247194 RMS(Int)= 0.00087205 Iteration 2 RMS(Cart)= 0.00112340 RMS(Int)= 0.00055243 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00055243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53896 -0.00042 0.00007 -0.00090 -0.00083 2.53813 R2 2.03994 0.00000 -0.00005 0.00003 -0.00003 2.03991 R3 2.04085 -0.00007 -0.00004 -0.00019 -0.00024 2.04062 R4 2.81192 -0.00034 0.00013 -0.00148 -0.00123 2.81068 R5 2.78412 0.00030 -0.00009 0.00075 0.00077 2.78488 R6 2.53965 -0.00088 0.00018 -0.00189 -0.00171 2.53794 R7 2.78401 0.00031 -0.00011 0.00108 0.00097 2.78497 R8 2.04026 -0.00009 0.00000 -0.00028 -0.00029 2.03998 R9 2.04106 -0.00015 -0.00001 -0.00046 -0.00047 2.04059 R10 2.05988 0.00019 0.00006 0.00059 0.00065 2.06052 R11 2.54211 0.00165 -0.00034 0.00354 0.00320 2.54531 R12 2.54515 -0.00036 0.00013 -0.00054 -0.00053 2.54462 R13 2.06026 -0.00009 0.00012 -0.00037 -0.00026 2.06000 R14 2.75755 0.00072 -0.00781 0.00711 -0.00081 2.75673 R15 2.05424 0.00057 -0.00044 0.00211 0.00166 2.05591 R16 2.05384 0.00102 -0.00051 0.00362 0.00312 2.05695 A1 2.15319 0.00004 0.00001 0.00031 0.00031 2.15350 A2 2.15869 -0.00007 0.00010 -0.00053 -0.00045 2.15823 A3 1.97130 0.00002 -0.00012 0.00024 0.00011 1.97141 A4 2.14522 -0.00060 0.00044 -0.00307 -0.00254 2.14268 A5 2.09749 0.00020 0.00017 0.00076 0.00102 2.09850 A6 2.04029 0.00040 -0.00063 0.00282 0.00170 2.04199 A7 2.14220 -0.00031 0.00204 -0.00198 -0.00014 2.14206 A8 2.04252 0.00043 -0.00030 0.00342 0.00208 2.04460 A9 2.09650 -0.00010 0.00002 -0.00011 -0.00032 2.09619 A10 2.15298 0.00001 -0.00002 0.00032 0.00010 2.15308 A11 2.15850 -0.00002 0.00007 0.00004 -0.00008 2.15841 A12 1.97147 0.00002 -0.00009 0.00045 0.00016 1.97162 A13 2.02880 0.00033 -0.00008 0.00137 0.00153 2.03033 A14 2.13460 -0.00062 0.00029 -0.00234 -0.00265 2.13195 A15 2.11961 0.00030 -0.00024 0.00129 0.00129 2.12090 A16 2.13116 -0.00039 -0.00023 0.00051 -0.00071 2.13045 A17 2.02877 0.00037 -0.00008 0.00158 0.00175 2.03052 A18 2.12287 0.00003 0.00025 -0.00116 -0.00065 2.12222 A19 2.09970 0.00064 0.00433 0.00393 0.00522 2.10492 A20 2.14241 -0.00142 0.00197 -0.00999 -0.00970 2.13270 A21 2.04009 0.00083 0.00036 0.00676 0.00543 2.04552 A22 2.10731 -0.00031 0.00177 -0.00067 -0.00048 2.10683 A23 2.13595 -0.00059 0.00098 -0.00483 -0.00424 2.13171 A24 2.03938 0.00090 -0.00136 0.00680 0.00506 2.04444 D1 3.11902 0.00026 -0.00346 0.01961 0.01621 3.13523 D2 -0.00072 -0.00009 -0.00011 -0.00957 -0.00975 -0.01047 D3 -0.02041 -0.00007 -0.00313 0.00643 0.00336 -0.01706 D4 -3.14016 -0.00042 0.00022 -0.02275 -0.02260 3.12043 D5 -0.15056 0.00005 0.00384 0.00625 0.01030 -0.14026 D6 3.05847 -0.00044 -0.01275 -0.01638 -0.02900 3.02947 D7 2.96985 0.00038 0.00059 0.03451 0.03546 3.00531 D8 -0.10431 -0.00010 -0.01600 0.01188 -0.00384 -0.10814 D9 -0.00958 0.00066 -0.00147 0.05811 0.05667 0.04709 D10 -3.13148 0.00054 0.00155 0.03988 0.04163 -3.08986 D11 -3.13060 0.00035 0.00169 0.03071 0.03222 -3.09837 D12 0.03068 0.00023 0.00471 0.01248 0.01718 0.04786 D13 -3.07572 -0.00078 -0.01762 -0.02372 -0.04134 -3.11707 D14 0.09117 -0.00178 -0.01374 -0.06641 -0.08015 0.01102 D15 -0.00358 -0.00026 -0.00055 -0.00028 -0.00083 -0.00441 D16 -3.11987 -0.00126 0.00333 -0.04297 -0.03964 3.12367 D17 0.16648 -0.00091 -0.00087 -0.05426 -0.05486 0.11163 D18 -3.00457 -0.00050 -0.00539 -0.01890 -0.02413 -3.02871 D19 -2.90954 -0.00137 -0.01723 -0.07619 -0.09307 -3.00261 D20 0.20259 -0.00096 -0.02175 -0.04083 -0.06235 0.14024 D21 -0.00521 0.00051 0.02258 0.00122 0.02359 0.01838 D22 3.09963 0.00051 -0.00644 0.04458 0.03785 3.13747 D23 -3.12611 0.00039 0.02575 -0.01795 0.00778 -3.11834 D24 -0.02127 0.00038 -0.00326 0.02541 0.02203 0.00076 D25 -0.14523 0.00167 0.02773 0.07004 0.09781 -0.04743 D26 3.04573 0.00053 -0.01471 0.05233 0.03760 3.08333 D27 3.02740 0.00123 0.03250 0.03274 0.06544 3.09284 D28 -0.06482 0.00009 -0.00994 0.01503 0.00524 -0.05958 D29 0.06207 -0.00144 -0.03932 -0.04305 -0.08257 -0.02050 D30 -3.04474 -0.00141 -0.01168 -0.08387 -0.09595 -3.14068 D31 -3.12608 -0.00043 0.00094 -0.02682 -0.02571 3.13140 D32 0.05030 -0.00040 0.02859 -0.06763 -0.03909 0.01121 Item Value Threshold Converged? Maximum Force 0.001778 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.150486 0.001800 NO RMS Displacement 0.032389 0.001200 NO Predicted change in Energy=-6.415661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.748680 1.471922 0.045452 2 6 0 0.620337 0.747074 -0.028129 3 6 0 0.620605 -0.739199 -0.084736 4 6 0 1.744916 -1.460354 -0.224591 5 1 0 -0.678353 2.507474 -0.051079 6 1 0 1.760397 2.550738 0.081285 7 6 0 -0.692001 1.417178 -0.050831 8 6 0 -0.687325 -1.414941 -0.016801 9 1 0 1.754902 -2.537903 -0.288845 10 6 0 -1.847128 -0.731030 -0.035239 11 6 0 -1.848845 0.727466 -0.064987 12 1 0 -0.666794 -2.502762 0.050721 13 1 0 -2.814079 -1.229636 -0.038791 14 1 0 -2.818090 1.222657 -0.077959 15 1 0 2.730400 -1.024835 -0.296576 16 1 0 2.736959 1.038509 0.084560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343122 0.000000 3 C 2.485670 1.487350 0.000000 4 C 2.944687 2.485159 1.343019 0.000000 5 H 2.640487 2.187722 3.497043 4.652526 0.000000 6 H 1.079475 2.136566 3.485739 4.022768 2.442723 7 C 2.443192 1.473697 2.524687 3.774777 1.090382 8 C 3.777827 2.526741 1.473745 2.441523 3.922575 9 H 4.023741 3.485153 2.136265 1.079509 5.606523 10 C 4.217741 2.876321 2.468243 3.670224 3.442992 11 C 3.675404 2.469534 2.872225 4.210362 2.130416 12 H 4.651091 3.496334 2.187670 2.641733 5.011283 13 H 5.303233 3.962664 3.469826 4.568608 4.304354 14 H 4.575232 3.471518 3.958983 5.295382 2.495987 15 H 2.704543 2.768410 2.139556 1.079832 4.914985 16 H 1.079848 2.139561 2.769090 2.706297 3.720297 6 7 8 9 10 6 H 0.000000 7 C 2.704934 0.000000 8 C 4.661286 2.832328 0.000000 9 H 5.102088 4.656893 2.701764 0.000000 10 C 4.878301 2.439131 1.346557 4.037787 0.000000 11 C 4.046275 1.346919 2.437491 4.868238 1.458801 12 H 5.606251 3.921336 1.090107 2.445640 2.130636 13 H 5.935611 3.392489 2.134924 4.759168 1.087940 14 H 4.769874 2.135141 3.391286 5.924402 2.182083 15 H 3.724032 4.211489 3.451275 1.800286 4.594386 16 H 1.800145 3.452461 4.213718 3.727545 4.915229 11 12 13 14 15 11 C 0.000000 12 H 3.441657 0.000000 13 H 2.182341 2.497938 0.000000 14 H 1.088493 4.303879 2.452609 0.000000 15 H 4.908531 3.720995 5.554245 5.990388 0.000000 16 H 4.598772 4.911952 5.997809 5.560475 2.098261 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.756623 -1.462709 0.074431 2 6 0 -0.624995 -0.741915 0.012376 3 6 0 -0.617198 0.745407 0.007445 4 6 0 -1.738838 1.477125 -0.093608 5 1 0 0.662950 -2.507517 -0.087487 6 1 0 -1.774257 -2.542039 0.072904 7 6 0 0.683013 -1.417981 -0.049529 8 6 0 0.695403 1.411220 0.082924 9 1 0 -1.743253 2.556296 -0.120263 10 6 0 1.850860 0.722040 0.026653 11 6 0 1.843642 -0.734525 -0.053765 12 1 0 0.682079 2.496127 0.188439 13 1 0 2.820615 1.215177 0.028681 14 1 0 2.809733 -1.234252 -0.095702 15 1 0 -2.727656 1.049766 -0.168705 16 1 0 -2.741798 -1.025528 0.140572 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2139214 2.3563342 1.3628654 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6786040649 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\carbon_op+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000097 -0.000022 -0.002059 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.874343640270E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0035 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 0.000174953 0.000134739 0.000712954 2 6 -0.000670989 -0.000180572 0.000381454 3 6 -0.000429566 0.000096700 -0.000143169 4 6 0.000374113 -0.000217432 -0.000364001 5 1 -0.000024498 -0.000212281 -0.000204292 6 1 0.000013342 0.000028766 -0.000094659 7 6 -0.000150972 0.000147306 -0.000502174 8 6 0.000146112 -0.000148194 0.000778850 9 1 0.000104741 -0.000065006 0.000550715 10 6 0.000281368 0.000585317 -0.001343994 11 6 0.000198655 -0.000143086 0.000786695 12 1 -0.000060963 0.000029850 -0.001150432 13 1 -0.000173338 -0.000347115 0.001282917 14 1 0.000062511 0.000292426 -0.000380264 15 1 0.000076483 -0.000022667 0.000003675 16 1 0.000078049 0.000021248 -0.000314275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001343994 RMS 0.000443919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000784654 RMS 0.000252635 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -7.37D-04 DEPred=-6.42D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 8.4853D-01 8.0228D-01 Trust test= 1.15D+00 RLast= 2.67D-01 DXMaxT set to 8.02D-01 ITU= 1 1 0 Eigenvalues --- 0.00988 0.01026 0.01463 0.01771 0.01799 Eigenvalues --- 0.01993 0.02058 0.02315 0.02745 0.02823 Eigenvalues --- 0.02839 0.03120 0.03219 0.15951 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16011 0.21955 0.22388 0.24386 0.24966 Eigenvalues --- 0.25021 0.32196 0.33468 0.34019 0.34830 Eigenvalues --- 0.34839 0.34970 0.35004 0.35218 0.35980 Eigenvalues --- 0.35984 0.36034 0.36035 0.53377 0.54969 Eigenvalues --- 0.56470 0.56731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.89139913D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25277 -0.25277 Iteration 1 RMS(Cart)= 0.01894541 RMS(Int)= 0.00023336 Iteration 2 RMS(Cart)= 0.00031322 RMS(Int)= 0.00008858 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53813 0.00034 -0.00021 0.00085 0.00065 2.53878 R2 2.03991 0.00003 -0.00001 0.00008 0.00008 2.03999 R3 2.04062 0.00005 -0.00006 0.00020 0.00014 2.04076 R4 2.81068 0.00009 -0.00031 0.00050 0.00025 2.81093 R5 2.78488 -0.00015 0.00019 -0.00073 -0.00047 2.78441 R6 2.53794 0.00061 -0.00043 0.00156 0.00113 2.53907 R7 2.78497 -0.00013 0.00025 -0.00051 -0.00028 2.78470 R8 2.03998 0.00003 -0.00007 0.00014 0.00007 2.04005 R9 2.04059 0.00006 -0.00012 0.00026 0.00014 2.04073 R10 2.06052 -0.00021 0.00016 -0.00082 -0.00066 2.05986 R11 2.54531 -0.00041 0.00081 -0.00138 -0.00056 2.54474 R12 2.54462 0.00014 -0.00013 0.00046 0.00026 2.54488 R13 2.06000 -0.00010 -0.00007 -0.00032 -0.00039 2.05962 R14 2.75673 0.00001 -0.00020 -0.00118 -0.00144 2.75530 R15 2.05591 0.00031 0.00042 0.00086 0.00128 2.05719 R16 2.05695 0.00008 0.00079 -0.00012 0.00067 2.05762 A1 2.15350 -0.00001 0.00008 -0.00009 -0.00004 2.15345 A2 2.15823 0.00005 -0.00011 0.00046 0.00032 2.15855 A3 1.97141 -0.00003 0.00003 -0.00023 -0.00024 1.97117 A4 2.14268 -0.00007 -0.00064 0.00010 -0.00054 2.14214 A5 2.09850 -0.00016 0.00026 -0.00078 -0.00051 2.09799 A6 2.04199 0.00023 0.00043 0.00070 0.00105 2.04304 A7 2.14206 0.00005 -0.00004 0.00072 0.00062 2.14268 A8 2.04460 -0.00022 0.00053 -0.00133 -0.00108 2.04352 A9 2.09619 0.00017 -0.00008 0.00093 0.00079 2.09698 A10 2.15308 0.00004 0.00003 0.00041 0.00036 2.15344 A11 2.15841 0.00003 -0.00002 0.00036 0.00026 2.15867 A12 1.97162 -0.00007 0.00004 -0.00050 -0.00055 1.97107 A13 2.03033 0.00003 0.00039 0.00024 0.00067 2.03100 A14 2.13195 -0.00002 -0.00067 -0.00012 -0.00091 2.13103 A15 2.12090 -0.00002 0.00033 -0.00016 0.00021 2.12111 A16 2.13045 -0.00005 -0.00018 0.00015 -0.00034 2.13011 A17 2.03052 0.00006 0.00044 0.00007 0.00061 2.03112 A18 2.12222 -0.00001 -0.00016 -0.00020 -0.00027 2.12195 A19 2.10492 0.00013 0.00132 0.00078 0.00166 2.10657 A20 2.13270 -0.00032 -0.00245 -0.00139 -0.00381 2.12889 A21 2.04552 0.00020 0.00137 0.00079 0.00219 2.04771 A22 2.10683 -0.00007 -0.00012 -0.00022 -0.00063 2.10621 A23 2.13171 -0.00027 -0.00107 -0.00140 -0.00241 2.12930 A24 2.04444 0.00034 0.00128 0.00189 0.00324 2.04767 D1 3.13523 -0.00012 0.00410 -0.00733 -0.00323 3.13200 D2 -0.01047 -0.00004 -0.00246 -0.00118 -0.00365 -0.01412 D3 -0.01706 0.00023 0.00085 0.00973 0.01059 -0.00647 D4 3.12043 0.00031 -0.00571 0.01588 0.01016 3.13059 D5 -0.14026 0.00011 0.00260 0.00991 0.01253 -0.12773 D6 3.02947 -0.00002 -0.00733 -0.00332 -0.01064 3.01883 D7 3.00531 0.00003 0.00896 0.00395 0.01294 3.01826 D8 -0.10814 -0.00010 -0.00097 -0.00928 -0.01022 -0.11837 D9 0.04709 0.00011 0.01432 0.00702 0.02134 0.06844 D10 -3.08986 0.00027 0.01052 0.01588 0.02642 -3.06344 D11 -3.09837 0.00019 0.00815 0.01282 0.02094 -3.07744 D12 0.04786 0.00034 0.00434 0.02169 0.02602 0.07387 D13 -3.11707 -0.00054 -0.01045 -0.02685 -0.03731 3.12881 D14 0.01102 -0.00005 -0.02026 -0.00026 -0.02052 -0.00951 D15 -0.00441 -0.00041 -0.00021 -0.01328 -0.01349 -0.01790 D16 3.12367 0.00007 -0.01002 0.01331 0.00330 3.12697 D17 0.11163 -0.00019 -0.01387 -0.00561 -0.01944 0.09218 D18 -3.02871 -0.00037 -0.00610 -0.01768 -0.02375 -3.05246 D19 -3.00261 -0.00032 -0.02353 -0.01847 -0.04197 -3.04458 D20 0.14024 -0.00049 -0.01576 -0.03055 -0.04628 0.09396 D21 0.01838 -0.00030 0.00596 -0.01877 -0.01282 0.00555 D22 3.13747 -0.00009 0.00957 -0.00409 0.00544 -3.14027 D23 -3.11834 -0.00014 0.00197 -0.00945 -0.00749 -3.12583 D24 0.00076 0.00007 0.00557 0.00523 0.01077 0.01153 D25 -0.04743 0.00023 0.02472 0.00935 0.03407 -0.01336 D26 3.08333 0.00060 0.00950 0.02968 0.03921 3.12255 D27 3.09284 0.00041 0.01654 0.02205 0.03860 3.13145 D28 -0.05958 0.00078 0.00132 0.04238 0.04375 -0.01583 D29 -0.02050 0.00000 -0.02087 0.00284 -0.01805 -0.03855 D30 -3.14068 -0.00018 -0.02425 -0.01109 -0.03541 3.10709 D31 3.13140 -0.00035 -0.00650 -0.01649 -0.02293 3.10847 D32 0.01121 -0.00053 -0.00988 -0.03042 -0.04029 -0.02907 Item Value Threshold Converged? Maximum Force 0.000785 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.093116 0.001800 NO RMS Displacement 0.018940 0.001200 NO Predicted change in Energy=-1.182844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.746949 1.470851 0.053912 2 6 0 0.618758 0.746704 -0.033782 3 6 0 0.619934 -0.739230 -0.101583 4 6 0 1.746773 -1.460688 -0.224209 5 1 0 -0.678596 2.507720 -0.073205 6 1 0 1.758730 2.549517 0.095079 7 6 0 -0.692682 1.417849 -0.060851 8 6 0 -0.687895 -1.414962 -0.034751 9 1 0 1.760157 -2.539460 -0.262858 10 6 0 -1.846778 -0.729085 -0.022469 11 6 0 -1.849479 0.728500 -0.058873 12 1 0 -0.668861 -2.504096 0.001446 13 1 0 -2.812801 -1.229955 0.009352 14 1 0 -2.817729 1.226118 -0.080119 15 1 0 2.732571 -1.024936 -0.291451 16 1 0 2.735532 1.037511 0.087817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343464 0.000000 3 C 2.485719 1.487480 0.000000 4 C 2.944702 2.486214 1.343616 0.000000 5 H 2.640932 2.187661 3.497095 4.653330 0.000000 6 H 1.079516 2.136885 3.485885 4.022913 2.443486 7 C 2.442903 1.473446 2.525393 3.776718 1.090032 8 C 3.776803 2.525894 1.473599 2.442457 3.922881 9 H 4.022824 3.486279 2.137041 1.079548 5.608700 10 C 4.214312 2.873490 2.468001 3.672812 3.441530 11 C 3.673976 2.468432 2.872987 4.213420 2.129976 12 H 4.651784 3.496699 2.187775 2.641005 5.012382 13 H 5.299779 3.960384 3.469408 4.571379 4.304865 14 H 4.573198 3.470076 3.959872 5.298526 2.493680 15 H 2.705490 2.770073 2.140306 1.079906 4.915623 16 H 1.079921 2.140114 2.769195 2.704811 3.720714 6 7 8 9 10 6 H 0.000000 7 C 2.704516 0.000000 8 C 4.660464 2.832935 0.000000 9 H 5.101550 4.660206 2.703606 0.000000 10 C 4.874704 2.437773 1.346695 4.042923 0.000000 11 C 4.044624 1.346621 2.438091 4.873463 1.458042 12 H 5.607225 3.922513 1.089902 2.443610 2.130429 13 H 5.932171 3.392742 2.133401 4.764541 1.088616 14 H 4.767186 2.133766 3.393163 5.930431 2.183779 15 H 3.724847 4.213399 3.452188 1.800053 4.596772 16 H 1.800099 3.452449 4.213015 3.724118 4.912289 11 12 13 14 15 11 C 0.000000 12 H 3.441973 0.000000 13 H 2.183618 2.493989 0.000000 14 H 1.088845 4.305670 2.457707 0.000000 15 H 4.911599 3.720677 5.557307 5.993141 0.000000 16 H 4.597753 4.913281 5.994294 5.559000 2.097032 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.749076 -1.469093 0.083921 2 6 0 -0.620759 -0.743805 0.008088 3 6 0 -0.620062 0.743609 -0.005959 4 6 0 -1.747037 1.470581 -0.088077 5 1 0 0.672752 -2.504032 -0.111456 6 1 0 -1.762318 -2.548525 0.086234 7 6 0 0.688996 -1.415341 -0.059911 8 6 0 0.689749 1.414678 0.068584 9 1 0 -1.758926 2.550063 -0.087548 10 6 0 1.847431 0.727208 0.041317 11 6 0 1.846991 -0.728110 -0.047760 12 1 0 0.673177 2.501818 0.144349 13 1 0 2.814700 1.225268 0.078910 14 1 0 2.813978 -1.225970 -0.099300 15 1 0 -2.734407 1.038905 -0.158459 16 1 0 -2.736352 -1.035899 0.146048 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2138959 2.3563001 1.3627504 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6764359808 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\carbon_op+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000010 -0.000026 -0.002011 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.873106947516E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0035 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 -0.000023954 -0.000016758 -0.000344654 2 6 0.000048298 -0.000029103 -0.000509694 3 6 0.000236272 -0.000266951 0.000727214 4 6 -0.000117957 0.000153903 0.000412985 5 1 0.000022463 -0.000040250 -0.000296024 6 1 -0.000024606 -0.000016189 0.000263801 7 6 0.000180200 0.000168516 0.000225897 8 6 0.000193328 0.000143616 0.000279033 9 1 -0.000048366 0.000041573 -0.000340429 10 6 -0.000154021 -0.000315672 -0.000707862 11 6 -0.000233645 0.000186552 0.000117674 12 1 -0.000024387 0.000007069 -0.000329134 13 1 -0.000068867 0.000016687 0.000362954 14 1 0.000048288 -0.000044315 0.000113544 15 1 -0.000021834 0.000011984 -0.000062030 16 1 -0.000011212 -0.000000662 0.000086724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727214 RMS 0.000240544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393220 RMS 0.000117913 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.24D-04 DEPred=-1.18D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.3493D+00 4.2586D-01 Trust test= 1.05D+00 RLast= 1.42D-01 DXMaxT set to 8.02D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00828 0.01024 0.01495 0.01761 0.01794 Eigenvalues --- 0.02013 0.02036 0.02286 0.02818 0.02823 Eigenvalues --- 0.02916 0.03177 0.03433 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16008 Eigenvalues --- 0.16022 0.21984 0.22416 0.24377 0.24974 Eigenvalues --- 0.25022 0.32192 0.33462 0.34021 0.34828 Eigenvalues --- 0.34836 0.34957 0.35017 0.35218 0.35980 Eigenvalues --- 0.35985 0.36034 0.36036 0.53383 0.54989 Eigenvalues --- 0.56471 0.56882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.93496672D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99744 0.04776 -0.04520 Iteration 1 RMS(Cart)= 0.00499867 RMS(Int)= 0.00002542 Iteration 2 RMS(Cart)= 0.00001950 RMS(Int)= 0.00001984 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53878 -0.00007 -0.00004 -0.00001 -0.00005 2.53873 R2 2.03999 -0.00001 0.00000 -0.00001 -0.00001 2.03998 R3 2.04076 -0.00001 -0.00001 0.00000 -0.00001 2.04075 R4 2.81093 -0.00005 -0.00006 -0.00006 -0.00011 2.81082 R5 2.78441 0.00002 0.00004 -0.00004 0.00002 2.78443 R6 2.53907 -0.00027 -0.00008 -0.00027 -0.00035 2.53872 R7 2.78470 -0.00002 0.00004 -0.00013 -0.00009 2.78461 R8 2.04005 -0.00003 -0.00001 -0.00006 -0.00007 2.03997 R9 2.04073 -0.00001 -0.00002 0.00000 -0.00002 2.04071 R10 2.05986 -0.00004 0.00003 -0.00020 -0.00017 2.05969 R11 2.54474 0.00023 0.00015 0.00019 0.00034 2.54509 R12 2.54488 0.00014 -0.00002 0.00029 0.00025 2.54513 R13 2.05962 -0.00002 -0.00001 -0.00008 -0.00009 2.05953 R14 2.75530 0.00023 -0.00003 0.00029 0.00025 2.75555 R15 2.05719 0.00006 0.00007 0.00024 0.00031 2.05750 R16 2.05762 -0.00007 0.00014 -0.00025 -0.00011 2.05751 A1 2.15345 -0.00001 0.00001 -0.00010 -0.00009 2.15336 A2 2.15855 0.00001 -0.00002 0.00010 0.00007 2.15863 A3 1.97117 0.00001 0.00001 0.00001 0.00001 1.97118 A4 2.14214 -0.00001 -0.00011 -0.00005 -0.00017 2.14198 A5 2.09799 -0.00005 0.00005 -0.00034 -0.00030 2.09770 A6 2.04304 0.00006 0.00007 0.00037 0.00043 2.04347 A7 2.14268 -0.00009 -0.00001 -0.00030 -0.00031 2.14237 A8 2.04352 0.00000 0.00010 -0.00010 -0.00007 2.04345 A9 2.09698 0.00009 -0.00002 0.00037 0.00034 2.09732 A10 2.15344 -0.00001 0.00000 -0.00005 -0.00006 2.15338 A11 2.15867 -0.00001 0.00000 -0.00001 -0.00003 2.15864 A12 1.97107 0.00002 0.00001 0.00008 0.00007 1.97115 A13 2.03100 -0.00002 0.00007 -0.00015 -0.00007 2.03093 A14 2.13103 0.00000 -0.00012 0.00009 -0.00004 2.13099 A15 2.12111 0.00002 0.00006 0.00007 0.00013 2.12124 A16 2.13011 0.00011 -0.00003 0.00062 0.00051 2.13061 A17 2.03112 -0.00004 0.00008 -0.00023 -0.00013 2.03100 A18 2.12195 -0.00007 -0.00003 -0.00040 -0.00040 2.12155 A19 2.10657 -0.00011 0.00023 -0.00024 -0.00010 2.10647 A20 2.12889 0.00010 -0.00043 0.00037 -0.00004 2.12885 A21 2.04771 0.00001 0.00024 -0.00010 0.00016 2.04787 A22 2.10621 -0.00004 -0.00002 -0.00006 -0.00014 2.10607 A23 2.12930 0.00004 -0.00019 0.00006 -0.00011 2.12919 A24 2.04767 0.00000 0.00022 0.00001 0.00025 2.04792 D1 3.13200 0.00027 0.00074 0.00940 0.01014 -3.14104 D2 -0.01412 0.00019 -0.00043 0.00478 0.00435 -0.00977 D3 -0.00647 -0.00003 0.00012 0.00119 0.00132 -0.00515 D4 3.13059 -0.00011 -0.00105 -0.00343 -0.00448 3.12611 D5 -0.12773 -0.00013 0.00043 -0.00596 -0.00552 -0.13325 D6 3.01883 0.00006 -0.00128 0.00130 0.00002 3.01885 D7 3.01826 -0.00005 0.00157 -0.00147 0.00010 3.01836 D8 -0.11837 0.00014 -0.00015 0.00579 0.00565 -0.11272 D9 0.06844 0.00013 0.00251 0.00735 0.00986 0.07830 D10 -3.06344 0.00007 0.00181 0.00560 0.00742 -3.05602 D11 -3.07744 0.00006 0.00140 0.00299 0.00438 -3.07305 D12 0.07387 -0.00001 0.00071 0.00124 0.00194 0.07582 D13 3.12881 0.00039 -0.00177 0.01116 0.00938 3.13819 D14 -0.00951 0.00005 -0.00357 0.00294 -0.00063 -0.01013 D15 -0.01790 0.00019 0.00000 0.00368 0.00367 -0.01423 D16 3.12697 -0.00015 -0.00180 -0.00454 -0.00634 3.12063 D17 0.09218 -0.00015 -0.00243 -0.00816 -0.01059 0.08160 D18 -3.05246 -0.00021 -0.00103 -0.01330 -0.01433 -3.06679 D19 -3.04458 0.00004 -0.00410 -0.00110 -0.00519 -3.04977 D20 0.09396 -0.00002 -0.00270 -0.00624 -0.00893 0.08503 D21 0.00555 -0.00013 0.00110 -0.00634 -0.00524 0.00031 D22 -3.14027 -0.00007 0.00170 -0.00367 -0.00197 3.14094 D23 -3.12583 -0.00020 0.00037 -0.00817 -0.00780 -3.13363 D24 0.01153 -0.00014 0.00097 -0.00551 -0.00454 0.00699 D25 -0.01336 0.00002 0.00433 0.00336 0.00769 -0.00566 D26 3.12255 0.00021 0.00160 0.00955 0.01116 3.13371 D27 3.13145 0.00008 0.00286 0.00876 0.01162 -3.14011 D28 -0.01583 0.00027 0.00012 0.01495 0.01509 -0.00074 D29 -0.03855 0.00013 -0.00369 0.00413 0.00044 -0.03811 D30 3.10709 0.00008 -0.00425 0.00159 -0.00267 3.10441 D31 3.10847 -0.00005 -0.00110 -0.00178 -0.00287 3.10561 D32 -0.02907 -0.00010 -0.00166 -0.00433 -0.00598 -0.03506 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.022535 0.001800 NO RMS Displacement 0.004999 0.001200 NO Predicted change in Energy=-1.551875D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.746740 1.470770 0.053673 2 6 0 0.618841 0.746554 -0.036756 3 6 0 0.620280 -0.739543 -0.099540 4 6 0 1.747237 -1.460712 -0.220764 5 1 0 -0.678075 2.507540 -0.085003 6 1 0 1.757943 2.549210 0.100385 7 6 0 -0.692499 1.417881 -0.064700 8 6 0 -0.687868 -1.414915 -0.036458 9 1 0 1.760382 -2.539264 -0.264228 10 6 0 -1.846825 -0.729002 -0.019729 11 6 0 -1.849580 0.728693 -0.056977 12 1 0 -0.669421 -2.504303 -0.010479 13 1 0 -2.812726 -1.229929 0.019627 14 1 0 -2.817684 1.226517 -0.077057 15 1 0 2.732671 -1.024622 -0.290926 16 1 0 2.735165 1.037482 0.092387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343437 0.000000 3 C 2.485532 1.487424 0.000000 4 C 2.944300 2.485791 1.343432 0.000000 5 H 2.640804 2.187553 3.497068 4.652696 0.000000 6 H 1.079510 2.136804 3.485706 4.022776 2.443417 7 C 2.442682 1.473456 2.525685 3.776634 1.089943 8 C 3.776587 2.525754 1.473553 2.442498 3.922767 9 H 4.022638 3.485895 2.136809 1.079508 5.607889 10 C 4.214035 2.873510 2.468419 3.673295 3.441720 11 C 3.673750 2.468568 2.873628 4.213954 2.130142 12 H 4.652220 3.496910 2.187610 2.640745 5.012404 13 H 5.299402 3.960469 3.469901 4.572123 4.305387 14 H 4.572824 3.470114 3.960492 5.299090 2.493795 15 H 2.705141 2.769467 2.140115 1.079897 4.914443 16 H 1.079917 2.140128 2.769006 2.704633 3.720583 6 7 8 9 10 6 H 0.000000 7 C 2.704039 0.000000 8 C 4.659936 2.832941 0.000000 9 H 5.101522 4.659983 2.703695 0.000000 10 C 4.873957 2.437949 1.346826 4.043362 0.000000 11 C 4.043918 1.346802 2.438247 4.873841 1.458173 12 H 5.607351 3.922627 1.089854 2.443267 2.130273 13 H 5.931225 3.393136 2.133633 4.765318 1.088780 14 H 4.766274 2.133819 3.393366 5.930838 2.184012 15 H 3.724983 4.212931 3.452124 1.800055 4.597034 16 H 1.800097 3.452284 4.212838 3.724311 4.911993 11 12 13 14 15 11 C 0.000000 12 H 3.441976 0.000000 13 H 2.183968 2.493731 0.000000 14 H 1.088788 4.305635 2.458353 0.000000 15 H 4.911809 3.720528 5.557879 5.993314 0.000000 16 H 4.597559 4.913861 5.993793 5.558649 2.097430 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.748253 -1.469618 0.084563 2 6 0 -0.620534 -0.743792 0.005510 3 6 0 -0.620597 0.743597 -0.004539 4 6 0 -1.747945 1.469750 -0.085771 5 1 0 0.673089 -2.503271 -0.121628 6 1 0 -1.760440 -2.549025 0.093161 7 6 0 0.689363 -1.415033 -0.062901 8 6 0 0.689232 1.414984 0.065784 9 1 0 -1.760064 2.549178 -0.090808 10 6 0 1.847304 0.727737 0.043437 11 6 0 1.847455 -0.727722 -0.045485 12 1 0 0.672709 2.502784 0.130591 13 1 0 2.814358 1.225976 0.088225 14 1 0 2.814498 -1.225501 -0.095519 15 1 0 -2.734826 1.037420 -0.158796 16 1 0 -2.735473 -1.036976 0.151189 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2141375 2.3561399 1.3627278 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6759519696 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\carbon_op+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000006 -0.000186 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872961066390E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0035 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 -0.000007274 0.000004445 0.000171256 2 6 0.000017277 -0.000000195 0.000084214 3 6 -0.000039930 -0.000073631 -0.000044230 4 6 -0.000002577 0.000024859 -0.000229324 5 1 0.000004330 -0.000006864 -0.000132597 6 1 0.000001921 0.000004872 -0.000053300 7 6 -0.000002997 -0.000021176 -0.000045289 8 6 0.000027321 0.000171329 0.000182399 9 1 -0.000004322 -0.000002603 -0.000013362 10 6 -0.000044420 -0.000266156 -0.000256467 11 6 -0.000003242 0.000176104 0.000070076 12 1 -0.000009369 -0.000021151 -0.000009007 13 1 0.000011080 0.000064023 0.000036297 14 1 0.000032346 -0.000056523 0.000127367 15 1 0.000020422 -0.000004137 0.000199881 16 1 -0.000000566 0.000006805 -0.000087913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266156 RMS 0.000095184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179755 RMS 0.000047796 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.46D-05 DEPred=-1.55D-05 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-02 DXNew= 1.3493D+00 1.2222D-01 Trust test= 9.40D-01 RLast= 4.07D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00780 0.01024 0.01475 0.01759 0.01898 Eigenvalues --- 0.02008 0.02102 0.02178 0.02711 0.02824 Eigenvalues --- 0.02849 0.03010 0.04222 0.15994 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16009 Eigenvalues --- 0.16039 0.21969 0.22390 0.24379 0.24947 Eigenvalues --- 0.25023 0.32126 0.33447 0.34020 0.34833 Eigenvalues --- 0.34840 0.34979 0.35015 0.35223 0.35980 Eigenvalues --- 0.35985 0.36034 0.36037 0.53388 0.55075 Eigenvalues --- 0.56470 0.56977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.18848353D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05988 0.01213 -0.12868 0.05667 Iteration 1 RMS(Cart)= 0.00235630 RMS(Int)= 0.00002078 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00002033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53873 0.00001 0.00009 -0.00011 -0.00002 2.53871 R2 2.03998 0.00000 0.00001 0.00000 0.00000 2.03998 R3 2.04075 -0.00001 0.00002 -0.00005 -0.00002 2.04072 R4 2.81082 0.00001 0.00008 -0.00008 -0.00002 2.81081 R5 2.78443 0.00000 -0.00008 0.00011 0.00001 2.78443 R6 2.53872 0.00001 0.00016 -0.00025 -0.00009 2.53863 R7 2.78461 -0.00003 -0.00008 -0.00001 -0.00008 2.78453 R8 2.03997 0.00000 0.00002 -0.00002 -0.00001 2.03997 R9 2.04071 0.00000 0.00004 -0.00003 0.00000 2.04071 R10 2.05969 0.00000 -0.00009 0.00008 -0.00001 2.05968 R11 2.54509 -0.00001 -0.00020 0.00028 0.00007 2.54516 R12 2.54513 -0.00005 0.00006 -0.00015 -0.00006 2.54507 R13 2.05953 0.00002 -0.00002 0.00007 0.00006 2.05958 R14 2.75555 0.00009 -0.00004 0.00053 0.00050 2.75605 R15 2.05750 -0.00004 0.00002 -0.00010 -0.00008 2.05741 R16 2.05751 -0.00006 -0.00014 -0.00004 -0.00017 2.05734 A1 2.15336 0.00000 -0.00003 0.00001 -0.00002 2.15334 A2 2.15863 0.00000 0.00005 -0.00004 0.00001 2.15864 A3 1.97118 0.00000 -0.00002 0.00004 0.00001 1.97120 A4 2.14198 0.00003 0.00010 0.00000 0.00010 2.14208 A5 2.09770 -0.00002 -0.00011 0.00003 -0.00008 2.09762 A6 2.04347 -0.00001 0.00000 -0.00002 -0.00001 2.04346 A7 2.14237 -0.00003 0.00003 -0.00022 -0.00018 2.14218 A8 2.04345 -0.00001 -0.00020 0.00014 -0.00001 2.04345 A9 2.09732 0.00003 0.00010 0.00009 0.00019 2.09751 A10 2.15338 0.00000 0.00002 -0.00006 -0.00004 2.15334 A11 2.15864 0.00000 0.00002 -0.00003 0.00000 2.15864 A12 1.97115 0.00000 -0.00004 0.00009 0.00005 1.97120 A13 2.03093 -0.00001 -0.00004 -0.00001 -0.00006 2.03087 A14 2.13099 0.00001 0.00008 -0.00006 0.00003 2.13102 A15 2.12124 0.00000 -0.00005 0.00008 0.00003 2.12127 A16 2.13061 0.00006 0.00005 0.00020 0.00033 2.13094 A17 2.03100 -0.00002 -0.00006 0.00001 -0.00008 2.03091 A18 2.12155 -0.00004 -0.00001 -0.00021 -0.00025 2.12131 A19 2.10647 -0.00005 -0.00018 -0.00020 -0.00028 2.10619 A20 2.12885 0.00008 0.00027 0.00022 0.00047 2.12932 A21 2.04787 -0.00003 -0.00014 -0.00003 -0.00019 2.04768 A22 2.10607 0.00000 -0.00003 0.00001 0.00003 2.10610 A23 2.12919 0.00004 0.00006 0.00019 0.00023 2.12942 A24 2.04792 -0.00004 -0.00004 -0.00020 -0.00026 2.04767 D1 -3.14104 -0.00006 -0.00054 -0.00036 -0.00091 3.14124 D2 -0.00977 -0.00003 0.00055 -0.00067 -0.00012 -0.00989 D3 -0.00515 0.00006 0.00065 0.00111 0.00176 -0.00339 D4 3.12611 0.00009 0.00174 0.00081 0.00255 3.12867 D5 -0.13325 0.00004 -0.00001 0.00175 0.00173 -0.13152 D6 3.01885 0.00003 0.00088 0.00032 0.00119 3.02004 D7 3.01836 0.00001 -0.00107 0.00204 0.00096 3.01933 D8 -0.11272 -0.00001 -0.00018 0.00061 0.00042 -0.11229 D9 0.07830 0.00002 -0.00108 0.00326 0.00217 0.08047 D10 -3.05602 0.00002 -0.00001 0.00172 0.00170 -3.05432 D11 -3.07305 0.00005 -0.00006 0.00297 0.00292 -3.07013 D12 0.07582 0.00005 0.00102 0.00143 0.00245 0.07827 D13 3.13819 0.00000 0.00022 0.00138 0.00160 3.13979 D14 -0.01013 0.00016 0.00303 0.00218 0.00521 -0.00493 D15 -0.01423 0.00002 -0.00070 0.00286 0.00216 -0.01207 D16 3.12063 0.00018 0.00210 0.00366 0.00576 3.12639 D17 0.08160 0.00000 0.00107 -0.00239 -0.00132 0.08027 D18 -3.06679 0.00000 -0.00120 -0.00056 -0.00177 -3.06856 D19 -3.04977 -0.00001 0.00194 -0.00378 -0.00185 -3.05161 D20 0.08503 -0.00001 -0.00033 -0.00195 -0.00230 0.08274 D21 0.00031 -0.00008 -0.00257 -0.00182 -0.00439 -0.00407 D22 3.14094 -0.00008 -0.00187 -0.00186 -0.00372 3.13721 D23 -3.13363 -0.00009 -0.00145 -0.00344 -0.00488 -3.13851 D24 0.00699 -0.00008 -0.00074 -0.00347 -0.00422 0.00277 D25 -0.00566 -0.00003 -0.00263 0.00215 -0.00048 -0.00615 D26 3.13371 0.00004 0.00136 0.00063 0.00198 3.13569 D27 -3.14011 -0.00003 -0.00023 0.00022 -0.00001 -3.14013 D28 -0.00074 0.00004 0.00376 -0.00129 0.00245 0.00171 D29 -0.03811 0.00007 0.00341 0.00001 0.00342 -0.03468 D30 3.10441 0.00007 0.00273 0.00004 0.00279 3.10720 D31 3.10561 0.00001 -0.00037 0.00145 0.00107 3.10668 D32 -0.03506 0.00000 -0.00104 0.00149 0.00044 -0.03462 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.013160 0.001800 NO RMS Displacement 0.002356 0.001200 NO Predicted change in Energy=-2.332171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.746717 1.470730 0.053310 2 6 0 0.618845 0.746460 -0.036845 3 6 0 0.620221 -0.739613 -0.099996 4 6 0 1.747358 -1.460633 -0.219895 5 1 0 -0.677878 2.507452 -0.087991 6 1 0 1.757883 2.549198 0.099459 7 6 0 -0.692457 1.417854 -0.065108 8 6 0 -0.687994 -1.414873 -0.038117 9 1 0 1.760495 -2.539113 -0.265057 10 6 0 -1.847056 -0.729219 -0.020609 11 6 0 -1.849651 0.728807 -0.055183 12 1 0 -0.669627 -2.504338 -0.014124 13 1 0 -2.813016 -1.229864 0.019683 14 1 0 -2.817764 1.226537 -0.072059 15 1 0 2.733237 -1.024611 -0.283962 16 1 0 2.735270 1.037586 0.089950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343425 0.000000 3 C 2.485581 1.487414 0.000000 4 C 2.944068 2.485621 1.343386 0.000000 5 H 2.640723 2.187510 3.496946 4.652404 0.000000 6 H 1.079512 2.136785 3.485732 4.022542 2.443320 7 C 2.442620 1.473459 2.525669 3.776552 1.089935 8 C 3.776623 2.525706 1.473510 2.442555 3.922655 9 H 4.022486 3.485747 2.136743 1.079505 5.607569 10 C 4.214315 2.873772 2.468576 3.673486 3.442028 11 C 3.673702 2.468627 2.873766 4.214173 2.130189 12 H 4.652358 3.496908 2.187541 2.640734 5.012341 13 H 5.299576 3.960647 3.470128 4.572490 4.305570 14 H 4.572727 3.470157 3.960589 5.299347 2.494014 15 H 2.704386 2.769190 2.140072 1.079897 4.914222 16 H 1.079904 2.140114 2.769106 2.704269 3.720450 6 7 8 9 10 6 H 0.000000 7 C 2.703921 0.000000 8 C 4.659946 2.832859 0.000000 9 H 5.101351 4.659887 2.703796 0.000000 10 C 4.874220 2.438238 1.346794 4.043500 0.000000 11 C 4.043766 1.346842 2.438258 4.874064 1.458438 12 H 5.607489 3.922590 1.089884 2.443290 2.130124 13 H 5.931340 3.393283 2.133844 4.765733 1.088736 14 H 4.766067 2.133911 3.393246 5.931089 2.184011 15 H 3.724303 4.212946 3.452183 1.800084 4.597358 16 H 1.800096 3.452240 4.213038 3.724109 4.912386 11 12 13 14 15 11 C 0.000000 12 H 3.442001 0.000000 13 H 2.184048 2.493902 0.000000 14 H 1.088697 4.305494 2.458118 0.000000 15 H 4.912197 3.720469 5.558350 5.993845 0.000000 16 H 4.597598 4.914201 5.994143 5.558609 2.095822 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.748387 -1.469453 0.084127 2 6 0 -0.620630 -0.743667 0.005441 3 6 0 -0.620511 0.743712 -0.004808 4 6 0 -1.747962 1.469773 -0.084645 5 1 0 0.672618 -2.503141 -0.124779 6 1 0 -1.760633 -2.548867 0.092039 7 6 0 0.689169 -1.415064 -0.063356 8 6 0 0.689425 1.414913 0.064394 9 1 0 -1.760004 2.549191 -0.091260 10 6 0 1.847555 0.727804 0.042766 11 6 0 1.847459 -0.728071 -0.043660 12 1 0 0.673046 2.502855 0.127342 13 1 0 2.814721 1.225642 0.088541 14 1 0 2.814510 -1.225944 -0.090537 15 1 0 -2.735246 1.037384 -0.151628 16 1 0 -2.735726 -1.036806 0.148719 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2143791 2.3560019 1.3626417 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6752027140 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\carbon_op+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000002 0.000042 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872931366708E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0035 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 0.000006734 0.000024542 -0.000007096 2 6 -0.000004848 0.000012149 0.000010254 3 6 -0.000069102 -0.000008867 -0.000036567 4 6 0.000047181 -0.000039210 0.000011961 5 1 -0.000004777 -0.000002347 -0.000025040 6 1 0.000001366 0.000002679 -0.000004227 7 6 -0.000080329 -0.000068935 0.000004123 8 6 -0.000012990 0.000086161 0.000006172 9 1 0.000000768 -0.000007210 -0.000028914 10 6 0.000000806 -0.000009378 0.000051511 11 6 0.000069790 0.000019457 -0.000039304 12 1 -0.000000063 -0.000022019 0.000004799 13 1 0.000020122 0.000040221 -0.000042015 14 1 0.000012670 -0.000026589 0.000053732 15 1 0.000010858 -0.000000715 0.000033436 16 1 0.000001814 0.000000060 0.000007176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086161 RMS 0.000032395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098696 RMS 0.000023506 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.97D-06 DEPred=-2.33D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 1.3493D+00 4.5106D-02 Trust test= 1.27D+00 RLast= 1.50D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00756 0.01006 0.01335 0.01746 0.01847 Eigenvalues --- 0.01949 0.02018 0.02181 0.02559 0.02826 Eigenvalues --- 0.02861 0.03237 0.04302 0.15907 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16004 Eigenvalues --- 0.16014 0.21942 0.22328 0.24379 0.24948 Eigenvalues --- 0.25050 0.32627 0.33514 0.34016 0.34831 Eigenvalues --- 0.34842 0.34967 0.35006 0.35244 0.35979 Eigenvalues --- 0.35989 0.36034 0.36042 0.53500 0.55207 Eigenvalues --- 0.56475 0.57394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.12225453D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27854 -0.27095 -0.02796 0.02590 -0.00552 Iteration 1 RMS(Cart)= 0.00120775 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53871 0.00002 -0.00002 0.00007 0.00005 2.53875 R2 2.03998 0.00000 0.00000 0.00001 0.00001 2.03999 R3 2.04072 0.00000 -0.00001 0.00002 0.00000 2.04073 R4 2.81081 0.00003 -0.00002 0.00013 0.00011 2.81092 R5 2.78443 0.00000 0.00002 -0.00001 0.00001 2.78444 R6 2.53863 0.00007 -0.00006 0.00020 0.00014 2.53877 R7 2.78453 -0.00002 -0.00001 -0.00006 -0.00007 2.78446 R8 2.03997 0.00001 -0.00001 0.00003 0.00003 2.04000 R9 2.04071 0.00001 -0.00001 0.00003 0.00003 2.04074 R10 2.05968 0.00000 0.00001 -0.00002 -0.00001 2.05967 R11 2.54516 -0.00010 0.00005 -0.00026 -0.00021 2.54495 R12 2.54507 -0.00004 -0.00002 -0.00006 -0.00009 2.54498 R13 2.05958 0.00002 0.00002 0.00006 0.00008 2.05966 R14 2.75605 -0.00007 0.00017 -0.00033 -0.00017 2.75588 R15 2.05741 -0.00004 -0.00004 -0.00010 -0.00013 2.05728 R16 2.05734 -0.00002 -0.00004 -0.00005 -0.00010 2.05724 A1 2.15334 0.00000 0.00000 0.00001 0.00000 2.15335 A2 2.15864 0.00000 0.00000 0.00001 0.00001 2.15865 A3 1.97120 0.00000 0.00001 -0.00002 -0.00001 1.97119 A4 2.14208 0.00003 0.00002 0.00013 0.00015 2.14222 A5 2.09762 -0.00001 -0.00001 -0.00008 -0.00009 2.09753 A6 2.04346 -0.00002 -0.00001 -0.00005 -0.00006 2.04340 A7 2.14218 0.00002 -0.00007 0.00013 0.00006 2.14225 A8 2.04345 -0.00003 0.00003 -0.00011 -0.00008 2.04336 A9 2.09751 0.00000 0.00004 -0.00001 0.00002 2.09753 A10 2.15334 0.00000 -0.00002 0.00003 0.00001 2.15336 A11 2.15864 0.00000 -0.00001 0.00002 0.00001 2.15865 A12 1.97120 0.00000 0.00003 -0.00005 -0.00002 1.97117 A13 2.03087 0.00000 -0.00002 0.00001 -0.00001 2.03086 A14 2.13102 0.00002 0.00001 0.00008 0.00009 2.13111 A15 2.12127 -0.00001 0.00001 -0.00009 -0.00008 2.12119 A16 2.13094 0.00002 0.00010 0.00007 0.00017 2.13111 A17 2.03091 -0.00001 -0.00003 -0.00004 -0.00007 2.03085 A18 2.12131 -0.00001 -0.00007 -0.00003 -0.00010 2.12121 A19 2.10619 0.00000 -0.00008 0.00004 -0.00005 2.10614 A20 2.12932 0.00003 0.00016 0.00010 0.00026 2.12958 A21 2.04768 -0.00003 -0.00007 -0.00015 -0.00021 2.04746 A22 2.10610 0.00001 0.00002 0.00002 0.00003 2.10614 A23 2.12942 0.00001 0.00009 0.00005 0.00014 2.12956 A24 2.04767 -0.00003 -0.00011 -0.00007 -0.00018 2.04749 D1 3.14124 0.00000 -0.00002 0.00012 0.00010 3.14134 D2 -0.00989 0.00000 0.00002 -0.00011 -0.00008 -0.00997 D3 -0.00339 -0.00001 0.00030 -0.00036 -0.00006 -0.00345 D4 3.12867 -0.00001 0.00035 -0.00059 -0.00024 3.12843 D5 -0.13152 0.00001 0.00024 0.00094 0.00118 -0.13034 D6 3.02004 0.00001 0.00039 0.00039 0.00078 3.02082 D7 3.01933 0.00001 0.00020 0.00115 0.00136 3.02068 D8 -0.11229 0.00000 0.00035 0.00061 0.00096 -0.11134 D9 0.08047 0.00000 0.00056 -0.00001 0.00055 0.08101 D10 -3.05432 0.00001 0.00022 0.00046 0.00068 -3.05364 D11 -3.07013 0.00001 0.00060 -0.00022 0.00037 -3.06975 D12 0.07827 0.00001 0.00026 0.00024 0.00051 0.07878 D13 3.13979 0.00002 0.00105 0.00025 0.00130 3.14109 D14 -0.00493 0.00003 0.00142 0.00001 0.00143 -0.00350 D15 -0.01207 0.00003 0.00090 0.00082 0.00171 -0.01036 D16 3.12639 0.00003 0.00127 0.00057 0.00184 3.12824 D17 0.08027 -0.00001 -0.00036 -0.00099 -0.00134 0.07893 D18 -3.06856 0.00000 -0.00025 -0.00083 -0.00108 -3.06964 D19 -3.05161 -0.00002 -0.00021 -0.00152 -0.00173 -3.05335 D20 0.08274 -0.00001 -0.00011 -0.00137 -0.00147 0.08126 D21 -0.00407 -0.00001 -0.00087 -0.00076 -0.00163 -0.00570 D22 3.13721 -0.00003 -0.00095 -0.00093 -0.00189 3.13532 D23 -3.13851 -0.00001 -0.00122 -0.00027 -0.00149 -3.14000 D24 0.00277 -0.00002 -0.00131 -0.00044 -0.00175 0.00103 D25 -0.00615 0.00000 -0.00023 0.00051 0.00028 -0.00587 D26 3.13569 -0.00001 0.00004 -0.00021 -0.00017 3.13552 D27 -3.14013 0.00000 -0.00034 0.00035 0.00001 -3.14012 D28 0.00171 -0.00002 -0.00007 -0.00037 -0.00044 0.00127 D29 -0.03468 0.00000 0.00087 0.00038 0.00125 -0.03343 D30 3.10720 0.00002 0.00095 0.00055 0.00150 3.10870 D31 3.10668 0.00002 0.00060 0.00107 0.00168 3.10836 D32 -0.03462 0.00003 0.00068 0.00124 0.00192 -0.03270 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.005987 0.001800 NO RMS Displacement 0.001208 0.001200 NO Predicted change in Energy=-3.053999D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.746671 1.470935 0.052506 2 6 0 0.618876 0.746461 -0.037343 3 6 0 0.620251 -0.739682 -0.100263 4 6 0 1.747496 -1.460881 -0.218923 5 1 0 -0.677980 2.507338 -0.088683 6 1 0 1.757674 2.549412 0.098564 7 6 0 -0.692489 1.417757 -0.065256 8 6 0 -0.688041 -1.414773 -0.039064 9 1 0 1.760486 -2.539335 -0.265070 10 6 0 -1.847063 -0.729162 -0.020826 11 6 0 -1.849599 0.728803 -0.054243 12 1 0 -0.669772 -2.504302 -0.015943 13 1 0 -2.813094 -1.229569 0.018807 14 1 0 -2.817740 1.226428 -0.069118 15 1 0 2.733605 -1.025027 -0.280794 16 1 0 2.735299 1.037954 0.089104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343449 0.000000 3 C 2.485756 1.487475 0.000000 4 C 2.944353 2.485782 1.343461 0.000000 5 H 2.640643 2.187500 3.496952 4.652596 0.000000 6 H 1.079517 2.136812 3.485886 4.022854 2.443203 7 C 2.442580 1.473463 2.525679 3.776730 1.089929 8 C 3.776707 2.525662 1.473473 2.442604 3.922437 9 H 4.022848 3.485913 2.136831 1.079519 5.607685 10 C 4.214347 2.873776 2.468615 3.673623 3.441844 11 C 3.673596 2.468595 2.873800 4.214371 2.130038 12 H 4.652568 3.496932 2.187500 2.640665 5.012174 13 H 5.299557 3.960589 3.470162 4.572636 4.305198 14 H 4.572572 3.470116 3.960598 5.299570 2.493929 15 H 2.704617 2.769390 2.140158 1.079911 4.914613 16 H 1.079906 2.140142 2.769346 2.704591 3.720372 6 7 8 9 10 6 H 0.000000 7 C 2.703846 0.000000 8 C 4.659960 2.832654 0.000000 9 H 5.101724 4.659998 2.703886 0.000000 10 C 4.874160 2.438088 1.346746 4.043610 0.000000 11 C 4.043561 1.346730 2.438106 4.874206 1.458350 12 H 5.607641 3.922434 1.089928 2.443244 2.130061 13 H 5.931187 3.392987 2.133893 4.765889 1.088666 14 H 4.765797 2.133849 3.393001 5.931232 2.183776 15 H 3.724644 4.213285 3.452245 1.800094 4.597569 16 H 1.800096 3.452218 4.213260 3.724607 4.912517 11 12 13 14 15 11 C 0.000000 12 H 3.441864 0.000000 13 H 2.183776 2.493989 0.000000 14 H 1.088645 4.305222 2.457574 0.000000 15 H 4.912535 3.720400 5.558549 5.994271 0.000000 16 H 4.597544 4.914583 5.994270 5.558489 2.095881 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.748160 -1.469843 0.083513 2 6 0 -0.620566 -0.743733 0.005078 3 6 0 -0.620622 0.743708 -0.004993 4 6 0 -1.748254 1.469765 -0.083576 5 1 0 0.673020 -2.502935 -0.125311 6 1 0 -1.760115 -2.549265 0.091372 7 6 0 0.689379 -1.414889 -0.063384 8 6 0 0.689304 1.414924 0.063456 9 1 0 -1.760292 2.549190 -0.091218 10 6 0 1.847485 0.727970 0.042547 11 6 0 1.847517 -0.727889 -0.042665 12 1 0 0.672884 2.502961 0.125493 13 1 0 2.814654 1.225712 0.087605 14 1 0 2.814680 -1.225613 -0.087552 15 1 0 -2.735691 1.037345 -0.148308 16 1 0 -2.735625 -1.037475 0.148073 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2143285 2.3560251 1.3625783 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6751364495 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\carbon_op+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000001 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872927886785E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0035 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 -0.000014453 -0.000009351 -0.000004094 2 6 0.000028263 -0.000012321 0.000003615 3 6 0.000027374 0.000001981 -0.000021933 4 6 -0.000024893 0.000017956 0.000022523 5 1 0.000003563 0.000011341 0.000002178 6 1 0.000000043 -0.000001085 -0.000010066 7 6 0.000029488 0.000017566 0.000015020 8 6 0.000018081 -0.000006105 -0.000016514 9 1 -0.000002322 0.000003491 0.000001238 10 6 -0.000017819 -0.000020586 0.000049368 11 6 -0.000027055 0.000005842 -0.000028011 12 1 0.000001542 -0.000010676 -0.000001996 13 1 -0.000001605 -0.000003533 -0.000021441 14 1 -0.000012703 0.000005423 0.000009396 15 1 -0.000005462 0.000001567 -0.000001765 16 1 -0.000002042 -0.000001511 0.000002483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049368 RMS 0.000015759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045785 RMS 0.000010942 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -3.48D-07 DEPred=-3.05D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.84D-03 DXMaxT set to 8.02D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00609 0.00893 0.01416 0.01745 0.01861 Eigenvalues --- 0.01973 0.02031 0.02158 0.02663 0.02827 Eigenvalues --- 0.02899 0.03210 0.04312 0.15903 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16062 0.21952 0.22357 0.24385 0.24945 Eigenvalues --- 0.25085 0.33200 0.33556 0.33998 0.34763 Eigenvalues --- 0.34842 0.34973 0.35058 0.35678 0.35980 Eigenvalues --- 0.36007 0.36034 0.36141 0.53549 0.55610 Eigenvalues --- 0.56470 0.60834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.99689330D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03789 -0.00055 -0.04184 0.00107 0.00343 Iteration 1 RMS(Cart)= 0.00072164 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53875 -0.00002 0.00000 -0.00003 -0.00003 2.53872 R2 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R3 2.04073 0.00000 0.00000 0.00000 0.00000 2.04072 R4 2.81092 -0.00002 0.00000 -0.00004 -0.00004 2.81088 R5 2.78444 0.00001 0.00000 0.00002 0.00003 2.78447 R6 2.53877 -0.00004 0.00000 -0.00006 -0.00006 2.53872 R7 2.78446 0.00000 0.00000 0.00000 -0.00001 2.78445 R8 2.04000 0.00000 0.00000 -0.00001 -0.00001 2.03999 R9 2.04074 0.00000 0.00000 -0.00001 -0.00001 2.04073 R10 2.05967 0.00001 0.00000 0.00003 0.00003 2.05970 R11 2.54495 0.00005 0.00000 0.00006 0.00006 2.54501 R12 2.54498 0.00002 -0.00001 0.00004 0.00003 2.54501 R13 2.05966 0.00001 0.00001 0.00004 0.00004 2.05971 R14 2.75588 0.00003 0.00002 0.00008 0.00010 2.75598 R15 2.05728 0.00000 -0.00001 0.00000 -0.00001 2.05727 R16 2.05724 0.00001 -0.00001 0.00003 0.00002 2.05726 A1 2.15335 0.00000 0.00000 0.00000 0.00000 2.15335 A2 2.15865 0.00000 0.00000 -0.00001 -0.00001 2.15863 A3 1.97119 0.00000 0.00000 0.00001 0.00001 1.97120 A4 2.14222 -0.00001 0.00001 -0.00002 0.00000 2.14222 A5 2.09753 0.00000 0.00000 -0.00001 -0.00002 2.09751 A6 2.04340 0.00001 -0.00001 0.00003 0.00002 2.04342 A7 2.14225 -0.00001 -0.00001 -0.00003 -0.00004 2.14221 A8 2.04336 0.00001 0.00000 0.00005 0.00005 2.04341 A9 2.09753 0.00000 0.00000 -0.00001 -0.00001 2.09753 A10 2.15336 0.00000 0.00000 0.00000 0.00000 2.15335 A11 2.15865 0.00000 0.00000 -0.00002 -0.00002 2.15863 A12 1.97117 0.00000 0.00000 0.00002 0.00002 1.97120 A13 2.03086 0.00000 0.00000 -0.00002 -0.00003 2.03083 A14 2.13111 0.00000 0.00001 0.00000 0.00001 2.13113 A15 2.12119 0.00001 0.00000 0.00002 0.00001 2.12121 A16 2.13111 0.00000 0.00002 0.00002 0.00004 2.13114 A17 2.03085 0.00000 -0.00001 -0.00002 -0.00002 2.03082 A18 2.12121 0.00000 -0.00001 0.00000 -0.00001 2.12120 A19 2.10614 -0.00001 -0.00002 -0.00001 -0.00003 2.10611 A20 2.12958 0.00000 0.00004 0.00000 0.00004 2.12962 A21 2.04746 0.00001 -0.00002 0.00001 -0.00001 2.04745 A22 2.10614 -0.00001 0.00001 -0.00002 -0.00001 2.10612 A23 2.12956 0.00001 0.00002 0.00002 0.00004 2.12960 A24 2.04749 0.00000 -0.00003 0.00000 -0.00003 2.04746 D1 3.14134 -0.00001 -0.00006 -0.00025 -0.00031 3.14103 D2 -0.00997 -0.00001 -0.00001 -0.00024 -0.00025 -0.01022 D3 -0.00345 0.00000 0.00002 -0.00011 -0.00009 -0.00354 D4 3.12843 0.00000 0.00007 -0.00010 -0.00003 3.12840 D5 -0.13034 0.00001 0.00009 0.00099 0.00108 -0.12926 D6 3.02082 0.00001 0.00011 0.00079 0.00090 3.02173 D7 3.02068 0.00001 0.00004 0.00098 0.00102 3.02171 D8 -0.11134 0.00000 0.00006 0.00078 0.00085 -0.11049 D9 0.08101 0.00000 -0.00002 -0.00030 -0.00032 0.08070 D10 -3.05364 -0.00001 -0.00003 -0.00038 -0.00042 -3.05406 D11 -3.06975 0.00000 0.00003 -0.00029 -0.00026 -3.07001 D12 0.07878 -0.00001 0.00001 -0.00037 -0.00036 0.07842 D13 3.14109 0.00000 0.00020 -0.00003 0.00017 3.14126 D14 -0.00350 0.00000 0.00032 -0.00014 0.00018 -0.00331 D15 -0.01036 0.00000 0.00018 0.00017 0.00035 -0.01001 D16 3.12824 0.00000 0.00030 0.00007 0.00037 3.12860 D17 0.07893 -0.00001 0.00001 -0.00080 -0.00078 0.07815 D18 -3.06964 0.00000 0.00004 -0.00074 -0.00070 -3.07035 D19 -3.05335 -0.00001 0.00003 -0.00099 -0.00095 -3.05430 D20 0.08126 -0.00001 0.00006 -0.00093 -0.00088 0.08039 D21 -0.00570 0.00000 -0.00016 -0.00010 -0.00026 -0.00596 D22 3.13532 0.00000 -0.00022 -0.00019 -0.00041 3.13492 D23 -3.14000 0.00000 -0.00018 -0.00018 -0.00036 -3.14036 D24 0.00103 0.00000 -0.00024 -0.00027 -0.00051 0.00051 D25 -0.00587 0.00001 -0.00016 0.00034 0.00018 -0.00568 D26 3.13552 -0.00001 -0.00012 -0.00018 -0.00030 3.13522 D27 -3.14012 0.00000 -0.00019 0.00028 0.00010 -3.14002 D28 0.00127 -0.00001 -0.00014 -0.00023 -0.00038 0.00089 D29 -0.03343 0.00000 0.00024 0.00013 0.00037 -0.03307 D30 3.10870 0.00000 0.00029 0.00022 0.00051 3.10921 D31 3.10836 0.00001 0.00020 0.00063 0.00082 3.10918 D32 -0.03270 0.00001 0.00025 0.00071 0.00097 -0.03173 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002841 0.001800 NO RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-5.400270D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.746699 1.470923 0.051856 2 6 0 0.618878 0.746451 -0.037434 3 6 0 0.620236 -0.739674 -0.100268 4 6 0 1.747531 -1.460862 -0.218180 5 1 0 -0.677953 2.507375 -0.088103 6 1 0 1.757739 2.549414 0.097567 7 6 0 -0.692498 1.417774 -0.064861 8 6 0 -0.688068 -1.414784 -0.039619 9 1 0 1.760535 -2.539309 -0.264410 10 6 0 -1.847119 -0.729203 -0.021045 11 6 0 -1.849647 0.728831 -0.053756 12 1 0 -0.669788 -2.504348 -0.017119 13 1 0 -2.813166 -1.229620 0.017906 14 1 0 -2.817810 1.226459 -0.067893 15 1 0 2.733679 -1.025001 -0.279291 16 1 0 2.735333 1.037932 0.088105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343433 0.000000 3 C 2.485719 1.487453 0.000000 4 C 2.944196 2.485711 1.343432 0.000000 5 H 2.640598 2.187508 3.496966 4.652612 0.000000 6 H 1.079516 2.136798 3.485851 4.022701 2.443121 7 C 2.442565 1.473477 2.525690 3.776744 1.089945 8 C 3.776740 2.525678 1.473469 2.442571 3.922471 9 H 4.022708 3.485846 2.136799 1.079516 5.607702 10 C 4.214427 2.873842 2.468649 3.673649 3.441930 11 C 3.673629 2.468641 2.873846 4.214437 2.130085 12 H 4.652628 3.496966 2.187499 2.640591 5.012232 13 H 5.299665 3.960662 3.470196 4.572654 4.305287 14 H 4.572618 3.470181 3.960667 5.299681 2.494020 15 H 2.704335 2.769282 2.140118 1.079907 4.914618 16 H 1.079905 2.140118 2.769297 2.704355 3.720328 6 7 8 9 10 6 H 0.000000 7 C 2.703822 0.000000 8 C 4.660007 2.832674 0.000000 9 H 5.101582 4.660011 2.703839 0.000000 10 C 4.874259 2.438151 1.346761 4.043622 0.000000 11 C 4.043595 1.346759 2.438144 4.874272 1.458403 12 H 5.607723 3.922479 1.089950 2.443122 2.130086 13 H 5.931325 3.393048 2.133924 4.765891 1.088659 14 H 4.765840 2.133907 3.393046 5.931346 2.183815 15 H 3.724369 4.213291 3.452207 1.800101 4.597598 16 H 1.800099 3.452203 4.213289 3.724400 4.912591 11 12 13 14 15 11 C 0.000000 12 H 3.441926 0.000000 13 H 2.183811 2.494038 0.000000 14 H 1.088657 4.305287 2.457582 0.000000 15 H 4.912603 3.720322 5.558569 5.994397 0.000000 16 H 4.597576 4.914639 5.994377 5.558532 2.095394 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.748230 -1.469776 0.082897 2 6 0 -0.620591 -0.743708 0.004996 3 6 0 -0.620602 0.743712 -0.005013 4 6 0 -1.748263 1.469751 -0.082847 5 1 0 0.672946 -2.503006 -0.124708 6 1 0 -1.760246 -2.549199 0.090427 7 6 0 0.689359 -1.414934 -0.062984 8 6 0 0.689342 1.414943 0.062861 9 1 0 -1.760296 2.549171 -0.090589 10 6 0 1.847544 0.727986 0.042287 11 6 0 1.847549 -0.727967 -0.042198 12 1 0 0.672923 2.503039 0.124262 13 1 0 2.814729 1.225746 0.086646 14 1 0 2.814734 -1.225739 -0.086351 15 1 0 -2.735737 1.037313 -0.146801 16 1 0 -2.735697 -1.037365 0.147113 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2144466 2.3559955 1.3625397 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6749373502 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\carbon_op+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872927138453E-01 A.U. after 8 cycles NFock= 7 Conv=0.74D-08 -V/T= 1.0035 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 0.000002700 0.000006685 -0.000016825 2 6 -0.000006519 -0.000004657 -0.000000845 3 6 -0.000005843 0.000010384 -0.000001432 4 6 0.000004579 -0.000007860 0.000016120 5 1 -0.000000042 0.000001656 0.000010846 6 1 0.000000644 -0.000000123 -0.000000389 7 6 -0.000000024 -0.000001533 0.000008496 8 6 -0.000006500 -0.000005360 -0.000016235 9 1 0.000000877 -0.000000029 0.000005149 10 6 0.000006365 0.000012580 0.000017124 11 6 0.000003929 -0.000010922 -0.000008929 12 1 -0.000000611 0.000000266 -0.000002631 13 1 0.000000678 -0.000003671 -0.000004166 14 1 -0.000001885 0.000002885 -0.000002709 15 1 0.000000247 0.000000223 -0.000007446 16 1 0.000001405 -0.000000524 0.000003870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017124 RMS 0.000006894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008822 RMS 0.000003841 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -7.48D-08 DEPred=-5.40D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 3.23D-03 DXMaxT set to 8.02D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00247 0.00823 0.01539 0.01785 0.01920 Eigenvalues --- 0.02028 0.02103 0.02222 0.02617 0.02819 Eigenvalues --- 0.02917 0.03320 0.04471 0.15992 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16058 Eigenvalues --- 0.16090 0.21965 0.22382 0.24378 0.24952 Eigenvalues --- 0.25179 0.33383 0.33820 0.34209 0.34841 Eigenvalues --- 0.34879 0.34987 0.35055 0.35877 0.35981 Eigenvalues --- 0.36024 0.36034 0.36883 0.53600 0.55644 Eigenvalues --- 0.56500 0.68329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.48502742D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.87898 -0.73126 -0.19608 0.04449 0.00388 Iteration 1 RMS(Cart)= 0.00165747 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53872 0.00001 -0.00002 0.00002 0.00000 2.53872 R2 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R3 2.04072 0.00000 0.00000 0.00001 0.00001 2.04073 R4 2.81088 0.00000 -0.00002 0.00001 -0.00001 2.81087 R5 2.78447 0.00000 0.00002 -0.00001 0.00002 2.78448 R6 2.53872 0.00001 -0.00002 0.00002 -0.00001 2.53871 R7 2.78445 0.00000 -0.00001 0.00000 -0.00001 2.78445 R8 2.03999 0.00000 0.00000 0.00000 0.00000 2.03999 R9 2.04073 0.00000 0.00000 0.00000 0.00000 2.04073 R10 2.05970 0.00000 0.00003 0.00001 0.00003 2.05973 R11 2.54501 0.00000 0.00001 0.00000 0.00001 2.54502 R12 2.54501 0.00000 0.00001 -0.00002 -0.00001 2.54500 R13 2.05971 0.00000 0.00005 0.00000 0.00005 2.05976 R14 2.75598 -0.00001 0.00004 -0.00002 0.00002 2.75600 R15 2.05727 0.00000 -0.00003 0.00000 -0.00003 2.05724 R16 2.05726 0.00000 0.00001 0.00000 0.00002 2.05728 A1 2.15335 0.00000 0.00001 0.00001 0.00001 2.15336 A2 2.15863 0.00000 -0.00001 0.00000 -0.00001 2.15862 A3 1.97120 0.00000 0.00001 -0.00001 0.00000 1.97120 A4 2.14222 0.00000 0.00001 0.00001 0.00002 2.14224 A5 2.09751 0.00000 -0.00002 -0.00004 -0.00006 2.09744 A6 2.04342 0.00000 0.00001 0.00003 0.00004 2.04346 A7 2.14221 0.00000 -0.00002 0.00000 -0.00002 2.14219 A8 2.04341 0.00000 0.00003 0.00004 0.00007 2.04348 A9 2.09753 0.00000 -0.00001 -0.00003 -0.00005 2.09748 A10 2.15335 0.00000 0.00000 0.00000 0.00000 2.15335 A11 2.15863 0.00000 -0.00001 0.00000 -0.00001 2.15862 A12 1.97120 0.00000 0.00001 0.00000 0.00001 1.97121 A13 2.03083 0.00000 -0.00002 -0.00001 -0.00003 2.03080 A14 2.13113 0.00000 0.00002 0.00002 0.00004 2.13117 A15 2.12121 0.00000 0.00000 0.00000 -0.00001 2.12120 A16 2.13114 0.00000 0.00004 0.00002 0.00006 2.13120 A17 2.03082 0.00000 -0.00003 0.00000 -0.00002 2.03080 A18 2.12120 0.00000 -0.00001 -0.00002 -0.00003 2.12116 A19 2.10611 0.00000 -0.00002 0.00001 -0.00001 2.10610 A20 2.12962 -0.00001 0.00005 -0.00002 0.00003 2.12965 A21 2.04745 0.00000 -0.00003 0.00001 -0.00002 2.04744 A22 2.10612 0.00000 -0.00001 0.00001 0.00001 2.10613 A23 2.12960 0.00000 0.00004 -0.00001 0.00004 2.12963 A24 2.04746 0.00000 -0.00004 0.00000 -0.00004 2.04742 D1 3.14103 0.00000 -0.00025 -0.00006 -0.00032 3.14071 D2 -0.01022 0.00000 -0.00024 -0.00005 -0.00029 -0.01051 D3 -0.00354 0.00000 -0.00018 -0.00004 -0.00021 -0.00375 D4 3.12840 0.00000 -0.00017 -0.00002 -0.00019 3.12821 D5 -0.12926 0.00001 0.00106 0.00153 0.00259 -0.12667 D6 3.02173 0.00001 0.00085 0.00138 0.00223 3.02396 D7 3.02171 0.00001 0.00105 0.00151 0.00257 3.02427 D8 -0.11049 0.00001 0.00084 0.00136 0.00221 -0.10828 D9 0.08070 -0.00001 -0.00034 -0.00078 -0.00112 0.07957 D10 -3.05406 -0.00001 -0.00038 -0.00091 -0.00129 -3.05534 D11 -3.07001 -0.00001 -0.00033 -0.00077 -0.00110 -3.07111 D12 0.07842 -0.00001 -0.00037 -0.00090 -0.00126 0.07716 D13 3.14126 0.00000 0.00022 -0.00023 0.00000 3.14126 D14 -0.00331 -0.00001 0.00012 -0.00007 0.00006 -0.00326 D15 -0.01001 0.00000 0.00044 -0.00007 0.00037 -0.00964 D16 3.12860 -0.00001 0.00034 0.00008 0.00043 3.12903 D17 0.07815 -0.00001 -0.00078 -0.00104 -0.00182 0.07633 D18 -3.07035 0.00000 -0.00064 -0.00088 -0.00152 -3.07187 D19 -3.05430 -0.00001 -0.00099 -0.00118 -0.00217 -3.05647 D20 0.08039 0.00000 -0.00084 -0.00103 -0.00187 0.07852 D21 -0.00596 0.00000 -0.00024 0.00000 -0.00024 -0.00620 D22 3.13492 0.00000 -0.00045 0.00001 -0.00044 3.13447 D23 -3.14036 0.00000 -0.00027 -0.00013 -0.00041 -3.14077 D24 0.00051 0.00000 -0.00049 -0.00012 -0.00061 -0.00010 D25 -0.00568 0.00000 0.00019 0.00015 0.00034 -0.00534 D26 3.13522 0.00000 -0.00042 0.00020 -0.00022 3.13500 D27 -3.14002 0.00000 0.00004 -0.00002 0.00003 -3.13999 D28 0.00089 0.00000 -0.00057 0.00004 -0.00054 0.00035 D29 -0.03307 0.00000 0.00034 0.00040 0.00075 -0.03232 D30 3.10921 0.00000 0.00055 0.00039 0.00094 3.11015 D31 3.10918 0.00000 0.00093 0.00035 0.00128 3.11046 D32 -0.03173 0.00000 0.00114 0.00034 0.00148 -0.03025 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005969 0.001800 NO RMS Displacement 0.001657 0.001200 NO Predicted change in Energy=-7.234230D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.746746 1.471009 0.050191 2 6 0 0.618870 0.746455 -0.037711 3 6 0 0.620210 -0.739676 -0.100300 4 6 0 1.747632 -1.460946 -0.216445 5 1 0 -0.677988 2.507420 -0.086162 6 1 0 1.757801 2.549519 0.095424 7 6 0 -0.692539 1.417785 -0.063800 8 6 0 -0.688151 -1.414785 -0.040993 9 1 0 1.760643 -2.539400 -0.262479 10 6 0 -1.847200 -0.729227 -0.021732 11 6 0 -1.849704 0.728853 -0.052747 12 1 0 -0.669911 -2.504402 -0.019781 13 1 0 -2.813268 -1.229663 0.016021 14 1 0 -2.817889 1.226495 -0.065489 15 1 0 2.733893 -1.025141 -0.276132 16 1 0 2.735435 1.038063 0.085590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343432 0.000000 3 C 2.485731 1.487449 0.000000 4 C 2.944054 2.485693 1.343429 0.000000 5 H 2.640469 2.187506 3.497020 4.652799 0.000000 6 H 1.079515 2.136803 3.485860 4.022586 2.442911 7 C 2.442527 1.473485 2.525723 3.776880 1.089962 8 C 3.776883 2.525722 1.473465 2.442530 3.922477 9 H 4.022603 3.485830 2.136796 1.079514 5.607887 10 C 4.214578 2.873917 2.468683 3.673710 3.441961 11 C 3.673669 2.468682 2.873902 4.214599 2.130101 12 H 4.652851 3.497049 2.187500 2.640453 5.012268 13 H 5.299861 3.960745 3.470215 4.572673 4.305305 14 H 4.572643 3.470234 3.960753 5.299916 2.494067 15 H 2.704017 2.769245 2.140108 1.079907 4.914876 16 H 1.079908 2.140113 2.769311 2.704076 3.720210 6 7 8 9 10 6 H 0.000000 7 C 2.703764 0.000000 8 C 4.660149 2.832664 0.000000 9 H 5.101490 4.660138 2.703776 0.000000 10 C 4.874416 2.438170 1.346757 4.043663 0.000000 11 C 4.043620 1.346766 2.438140 4.874430 1.458413 12 H 5.607956 3.922499 1.089977 2.442891 2.130084 13 H 5.931542 3.393058 2.133927 4.765882 1.088645 14 H 4.765839 2.133942 3.393043 5.931587 2.183804 15 H 3.724111 4.213479 3.452173 1.800106 4.597684 16 H 1.800101 3.452175 4.213481 3.724193 4.912777 11 12 13 14 15 11 C 0.000000 12 H 3.441938 0.000000 13 H 2.183797 2.494037 0.000000 14 H 1.088665 4.305286 2.457514 0.000000 15 H 4.912815 3.720189 5.558613 5.994707 0.000000 16 H 4.597635 4.914931 5.994625 5.558573 2.094673 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.748314 -1.469796 0.081325 2 6 0 -0.620601 -0.743701 0.004773 3 6 0 -0.620588 0.743716 -0.005035 4 6 0 -1.748353 1.469774 -0.081100 5 1 0 0.672985 -2.503125 -0.122691 6 1 0 -1.760351 -2.549220 0.088408 7 6 0 0.689396 -1.414985 -0.061876 8 6 0 0.689398 1.414994 0.061456 9 1 0 -1.760388 2.549195 -0.088677 10 6 0 1.847605 0.728033 0.041568 11 6 0 1.847604 -0.728030 -0.041182 12 1 0 0.673007 2.503190 0.121539 13 1 0 2.814799 1.225853 0.084698 14 1 0 2.814827 -1.225869 -0.083945 15 1 0 -2.735924 1.037343 -0.143598 16 1 0 -2.735843 -1.037396 0.144695 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2145942 2.3559821 1.3624417 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6745435919 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\carbon_op+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872926019989E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0035 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 0.000009940 0.000008910 -0.000022047 2 6 -0.000024588 -0.000002378 -0.000001298 3 6 -0.000012903 0.000013904 0.000018981 4 6 0.000012887 -0.000014684 0.000010460 5 1 -0.000002674 -0.000005921 0.000019708 6 1 0.000000167 -0.000000428 0.000008368 7 6 -0.000006008 -0.000002672 -0.000005650 8 6 -0.000006440 -0.000018603 -0.000003006 9 1 0.000002077 -0.000000884 0.000005885 10 6 0.000012116 0.000030253 -0.000023983 11 6 0.000010268 -0.000014426 0.000015082 12 1 -0.000001190 0.000011038 -0.000007688 13 1 -0.000003372 -0.000008250 0.000015849 14 1 0.000004951 0.000004208 -0.000017491 15 1 0.000002346 -0.000000750 -0.000010305 16 1 0.000002422 0.000000681 -0.000002864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030253 RMS 0.000011784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022766 RMS 0.000006960 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -1.12D-07 DEPred=-7.23D-08 R= 1.55D+00 Trust test= 1.55D+00 RLast= 7.06D-03 DXMaxT set to 8.02D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00814 0.01523 0.01757 0.01890 Eigenvalues --- 0.01995 0.02045 0.02278 0.02567 0.02876 Eigenvalues --- 0.02923 0.04124 0.05155 0.15988 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16050 Eigenvalues --- 0.16270 0.21967 0.22370 0.24398 0.24977 Eigenvalues --- 0.25169 0.33393 0.33817 0.34168 0.34842 Eigenvalues --- 0.34929 0.35046 0.35299 0.35916 0.35980 Eigenvalues --- 0.36031 0.36034 0.37452 0.53703 0.55663 Eigenvalues --- 0.56508 0.72360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.17839976D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.83448 -2.25065 0.26978 0.15385 -0.00746 Iteration 1 RMS(Cart)= 0.00399310 RMS(Int)= 0.00000367 Iteration 2 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53872 0.00001 0.00000 0.00000 0.00001 2.53873 R2 2.03999 0.00000 0.00000 0.00000 -0.00001 2.03998 R3 2.04073 0.00000 0.00001 0.00000 0.00001 2.04074 R4 2.81087 0.00000 -0.00002 -0.00001 -0.00002 2.81085 R5 2.78448 -0.00001 0.00002 0.00000 0.00001 2.78450 R6 2.53871 0.00002 -0.00001 0.00002 0.00001 2.53872 R7 2.78445 0.00000 0.00000 -0.00001 -0.00002 2.78443 R8 2.03999 0.00000 -0.00001 0.00000 -0.00001 2.03998 R9 2.04073 0.00000 0.00000 0.00000 0.00000 2.04073 R10 2.05973 -0.00001 0.00005 0.00000 0.00004 2.05977 R11 2.54502 -0.00002 0.00003 -0.00002 0.00001 2.54503 R12 2.54500 0.00000 -0.00001 0.00002 0.00001 2.54501 R13 2.05976 -0.00001 0.00006 0.00000 0.00006 2.05982 R14 2.75600 -0.00002 0.00002 -0.00002 0.00000 2.75600 R15 2.05724 0.00001 -0.00003 0.00001 -0.00002 2.05722 R16 2.05728 0.00000 0.00003 0.00000 0.00003 2.05731 A1 2.15336 0.00000 0.00002 0.00000 0.00002 2.15338 A2 2.15862 0.00000 -0.00002 0.00000 -0.00001 2.15861 A3 1.97120 0.00000 0.00000 0.00000 0.00000 1.97119 A4 2.14224 0.00000 0.00002 -0.00001 0.00002 2.14226 A5 2.09744 0.00000 -0.00010 -0.00004 -0.00014 2.09731 A6 2.04346 0.00000 0.00007 0.00005 0.00012 2.04358 A7 2.14219 0.00001 -0.00002 0.00001 -0.00001 2.14218 A8 2.04348 0.00000 0.00011 0.00004 0.00015 2.04363 A9 2.09748 0.00000 -0.00009 -0.00004 -0.00013 2.09735 A10 2.15335 0.00000 0.00000 0.00000 0.00000 2.15336 A11 2.15862 0.00000 -0.00002 0.00000 -0.00001 2.15861 A12 1.97121 0.00000 0.00001 -0.00001 0.00001 1.97122 A13 2.03080 0.00000 -0.00005 0.00000 -0.00005 2.03075 A14 2.13117 0.00000 0.00006 0.00004 0.00009 2.13126 A15 2.12120 0.00000 -0.00001 -0.00004 -0.00004 2.12116 A16 2.13120 -0.00001 0.00007 0.00003 0.00010 2.13131 A17 2.03080 0.00000 -0.00003 -0.00002 -0.00004 2.03076 A18 2.12116 0.00000 -0.00005 -0.00001 -0.00006 2.12110 A19 2.10610 0.00001 -0.00001 0.00001 0.00000 2.10610 A20 2.12965 -0.00001 0.00001 0.00000 0.00000 2.12965 A21 2.04744 0.00000 0.00000 0.00000 0.00000 2.04743 A22 2.10613 0.00000 0.00001 0.00000 0.00001 2.10614 A23 2.12963 -0.00001 0.00003 -0.00002 0.00002 2.12965 A24 2.04742 0.00001 -0.00004 0.00001 -0.00003 2.04740 D1 3.14071 0.00001 -0.00048 -0.00004 -0.00051 3.14020 D2 -0.01051 0.00001 -0.00042 0.00025 -0.00017 -0.01068 D3 -0.00375 0.00000 -0.00033 0.00010 -0.00023 -0.00398 D4 3.12821 0.00000 -0.00028 0.00039 0.00011 3.12832 D5 -0.12667 0.00001 0.00414 0.00225 0.00639 -0.12027 D6 3.02396 0.00001 0.00361 0.00211 0.00572 3.02968 D7 3.02427 0.00001 0.00409 0.00197 0.00606 3.03034 D8 -0.10828 0.00001 0.00356 0.00183 0.00539 -0.10289 D9 0.07957 -0.00001 -0.00199 -0.00149 -0.00348 0.07609 D10 -3.05534 -0.00001 -0.00227 -0.00152 -0.00379 -3.05913 D11 -3.07111 -0.00001 -0.00194 -0.00122 -0.00316 -3.07427 D12 0.07716 -0.00001 -0.00222 -0.00125 -0.00347 0.07368 D13 3.14126 0.00000 -0.00025 0.00010 -0.00015 3.14111 D14 -0.00326 -0.00001 -0.00015 -0.00002 -0.00017 -0.00342 D15 -0.00964 -0.00001 0.00030 0.00024 0.00054 -0.00910 D16 3.12903 -0.00001 0.00040 0.00012 0.00052 3.12955 D17 0.07633 0.00000 -0.00283 -0.00130 -0.00413 0.07220 D18 -3.07187 -0.00001 -0.00235 -0.00133 -0.00368 -3.07554 D19 -3.05647 0.00000 -0.00334 -0.00144 -0.00478 -3.06126 D20 0.07852 0.00000 -0.00286 -0.00147 -0.00433 0.07419 D21 -0.00620 0.00000 -0.00012 0.00001 -0.00011 -0.00631 D22 3.13447 0.00001 -0.00039 0.00013 -0.00026 3.13421 D23 -3.14077 0.00000 -0.00041 -0.00003 -0.00044 -3.14121 D24 -0.00010 0.00001 -0.00068 0.00009 -0.00059 -0.00069 D25 -0.00534 0.00000 0.00051 0.00007 0.00057 -0.00477 D26 3.13500 0.00001 -0.00024 0.00009 -0.00015 3.13485 D27 -3.13999 0.00000 0.00000 0.00009 0.00010 -3.13990 D28 0.00035 0.00001 -0.00075 0.00012 -0.00063 -0.00028 D29 -0.03232 0.00000 0.00106 0.00063 0.00168 -0.03064 D30 3.11015 0.00000 0.00131 0.00051 0.00183 3.11198 D31 3.11046 -0.00001 0.00177 0.00061 0.00238 3.11284 D32 -0.03025 -0.00001 0.00203 0.00049 0.00252 -0.02773 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.013709 0.001800 NO RMS Displacement 0.003993 0.001200 NO Predicted change in Energy=-1.107822D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.746862 1.471210 0.046090 2 6 0 0.618825 0.746462 -0.038134 3 6 0 0.620155 -0.739680 -0.100148 4 6 0 1.747867 -1.461150 -0.212208 5 1 0 -0.678110 2.507513 -0.080696 6 1 0 1.757940 2.549754 0.090409 7 6 0 -0.692646 1.417804 -0.060962 8 6 0 -0.688337 -1.414797 -0.044141 9 1 0 1.760901 -2.539625 -0.257647 10 6 0 -1.847385 -0.729265 -0.023570 11 6 0 -1.849836 0.728897 -0.050499 12 1 0 -0.670199 -2.504505 -0.026062 13 1 0 -2.813496 -1.229786 0.011598 14 1 0 -2.818033 1.226613 -0.060588 15 1 0 2.734369 -1.025481 -0.268877 16 1 0 2.735703 1.038394 0.078890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343436 0.000000 3 C 2.485737 1.487436 0.000000 4 C 2.943714 2.485676 1.343432 0.000000 5 H 2.640168 2.187500 3.497161 4.653273 0.000000 6 H 1.079511 2.136813 3.485863 4.022316 2.442418 7 C 2.442439 1.473492 2.525811 3.777215 1.089984 8 C 3.777217 2.525817 1.473456 2.442435 3.922494 9 H 4.022344 3.485813 2.136799 1.079511 5.608359 10 C 4.214920 2.874052 2.468750 3.673837 3.441976 11 C 3.673771 2.468755 2.874028 4.214964 2.130100 12 H 4.653353 3.497215 2.187490 2.640130 5.012322 13 H 5.300323 3.960916 3.470252 4.572707 4.305321 14 H 4.572687 3.470309 3.960935 5.300424 2.494068 15 H 2.703302 2.769215 2.140105 1.079909 4.915534 16 H 1.079914 2.140115 2.769322 2.703382 3.719933 6 7 8 9 10 6 H 0.000000 7 C 2.703627 0.000000 8 C 4.660477 2.832654 0.000000 9 H 5.101268 4.660453 2.703626 0.000000 10 C 4.874765 2.438181 1.346762 4.043752 0.000000 11 C 4.043690 1.346770 2.438143 4.874789 1.458413 12 H 5.608472 3.922529 1.090009 2.442358 2.130083 13 H 5.932045 3.393081 2.133925 4.765845 1.088636 14 H 4.765819 2.133969 3.393069 5.932117 2.183801 15 H 3.723548 4.213942 3.452100 1.800110 4.597868 16 H 1.800101 3.452114 4.213945 3.723669 4.913228 11 12 13 14 15 11 C 0.000000 12 H 3.441951 0.000000 13 H 2.183789 2.494003 0.000000 14 H 1.088682 4.305302 2.457463 0.000000 15 H 4.913295 3.719886 5.558706 5.995371 0.000000 16 H 4.597793 4.915619 5.995229 5.558675 2.092970 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.748502 -1.469857 0.077360 2 6 0 -0.620589 -0.743695 0.004416 3 6 0 -0.620568 0.743711 -0.004921 4 6 0 -1.748577 1.469811 -0.076923 5 1 0 0.673160 -2.503415 -0.117065 6 1 0 -1.760568 -2.549282 0.083605 7 6 0 0.689516 -1.415103 -0.058951 8 6 0 0.689504 1.415127 0.058199 9 1 0 -1.760636 2.549232 -0.083981 10 6 0 1.847731 0.728152 0.039649 11 6 0 1.847737 -0.728143 -0.038918 12 1 0 0.673167 2.503529 0.115077 13 1 0 2.814932 1.226158 0.080146 14 1 0 2.815008 -1.226146 -0.079014 15 1 0 -2.736348 1.037399 -0.136350 16 1 0 -2.736220 -1.037497 0.138119 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2149457 2.3559624 1.3622153 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6738148081 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\carbon_op+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872923772726E-01 A.U. after 9 cycles NFock= 8 Conv=0.99D-08 -V/T= 1.0035 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 0.000022421 0.000014164 -0.000031382 2 6 -0.000047924 0.000004128 -0.000009382 3 6 -0.000021800 0.000012092 0.000050022 4 6 0.000022685 -0.000022180 -0.000008495 5 1 -0.000005083 -0.000014672 0.000026774 6 1 -0.000000424 0.000000006 0.000023066 7 6 -0.000009030 -0.000003642 -0.000017464 8 6 -0.000015670 -0.000024333 0.000014049 9 1 0.000003413 -0.000002276 0.000005462 10 6 0.000024366 0.000040199 -0.000078450 11 6 0.000012746 -0.000019456 0.000040942 12 1 -0.000003190 0.000023699 -0.000010162 13 1 -0.000006072 -0.000010470 0.000041234 14 1 0.000014082 0.000002660 -0.000031348 15 1 0.000005754 -0.000002323 -0.000004577 16 1 0.000003726 0.000002406 -0.000010288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078450 RMS 0.000023157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041754 RMS 0.000012484 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -2.25D-07 DEPred=-1.11D-07 R= 2.03D+00 Trust test= 2.03D+00 RLast= 1.68D-02 DXMaxT set to 8.02D-01 ITU= 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00818 0.01458 0.01775 0.01864 Eigenvalues --- 0.01955 0.02035 0.02219 0.02616 0.02870 Eigenvalues --- 0.02980 0.04281 0.06663 0.15972 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16011 0.16035 Eigenvalues --- 0.16337 0.21951 0.22350 0.24418 0.24979 Eigenvalues --- 0.25160 0.33401 0.33849 0.34165 0.34843 Eigenvalues --- 0.34933 0.35042 0.35428 0.35951 0.35981 Eigenvalues --- 0.36033 0.36036 0.38182 0.53738 0.55665 Eigenvalues --- 0.56541 0.75858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.30660924D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.33723 -3.45766 0.53732 0.59955 -0.01643 Iteration 1 RMS(Cart)= 0.00903495 RMS(Int)= 0.00001867 Iteration 2 RMS(Cart)= 0.00003239 RMS(Int)= 0.00000505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53873 0.00003 0.00004 0.00002 0.00005 2.53878 R2 2.03998 0.00000 -0.00001 0.00000 -0.00001 2.03997 R3 2.04074 0.00000 0.00002 0.00000 0.00002 2.04077 R4 2.81085 0.00001 -0.00002 0.00000 -0.00003 2.81082 R5 2.78450 -0.00002 0.00000 0.00000 0.00000 2.78450 R6 2.53872 0.00004 0.00006 -0.00001 0.00004 2.53876 R7 2.78443 0.00000 -0.00003 0.00001 -0.00002 2.78441 R8 2.03998 0.00000 -0.00001 0.00000 -0.00001 2.03997 R9 2.04073 0.00000 0.00001 0.00000 0.00001 2.04075 R10 2.05977 -0.00002 0.00005 0.00001 0.00006 2.05983 R11 2.54503 -0.00003 -0.00003 0.00006 0.00003 2.54505 R12 2.54501 -0.00001 0.00001 -0.00001 0.00001 2.54502 R13 2.05982 -0.00002 0.00006 0.00000 0.00006 2.05988 R14 2.75600 -0.00003 -0.00008 0.00002 -0.00005 2.75595 R15 2.05722 0.00001 -0.00001 0.00001 0.00000 2.05723 R16 2.05731 -0.00001 0.00004 0.00001 0.00005 2.05736 A1 2.15338 0.00000 0.00003 0.00000 0.00003 2.15340 A2 2.15861 0.00000 -0.00001 0.00000 0.00000 2.15861 A3 1.97119 0.00000 -0.00002 0.00000 -0.00002 1.97117 A4 2.14226 0.00000 0.00003 0.00000 0.00004 2.14230 A5 2.09731 0.00000 -0.00024 -0.00006 -0.00029 2.09701 A6 2.04358 0.00000 0.00022 0.00006 0.00026 2.04384 A7 2.14218 0.00001 0.00001 -0.00001 0.00001 2.14219 A8 2.04363 -0.00001 0.00024 0.00007 0.00029 2.04392 A9 2.09735 0.00000 -0.00024 -0.00006 -0.00029 2.09706 A10 2.15336 0.00000 0.00001 0.00000 0.00001 2.15337 A11 2.15861 0.00000 -0.00001 0.00000 -0.00001 2.15860 A12 1.97122 -0.00001 -0.00001 0.00000 -0.00001 1.97121 A13 2.03075 0.00000 -0.00006 -0.00002 -0.00008 2.03067 A14 2.13126 0.00000 0.00016 0.00005 0.00020 2.13145 A15 2.12116 -0.00001 -0.00010 -0.00002 -0.00011 2.12104 A16 2.13131 0.00000 0.00016 0.00006 0.00020 2.13151 A17 2.03076 0.00000 -0.00006 -0.00001 -0.00006 2.03069 A18 2.12110 0.00000 -0.00009 -0.00005 -0.00013 2.12097 A19 2.10610 0.00001 0.00003 0.00000 0.00002 2.10612 A20 2.12965 -0.00001 -0.00005 -0.00001 -0.00005 2.12960 A21 2.04743 0.00000 0.00002 0.00001 0.00003 2.04747 A22 2.10614 0.00001 0.00003 0.00000 0.00002 2.10616 A23 2.12965 -0.00001 -0.00002 0.00000 -0.00002 2.12963 A24 2.04740 0.00001 0.00000 0.00000 0.00000 2.04740 D1 3.14020 0.00002 -0.00066 0.00040 -0.00026 3.13994 D2 -0.01068 0.00002 0.00008 0.00047 0.00055 -0.01013 D3 -0.00398 0.00001 -0.00026 0.00022 -0.00003 -0.00402 D4 3.12832 0.00001 0.00048 0.00030 0.00078 3.12910 D5 -0.12027 0.00000 0.01143 0.00304 0.01447 -0.10580 D6 3.02968 0.00001 0.01036 0.00280 0.01317 3.04285 D7 3.03034 0.00000 0.01072 0.00297 0.01369 3.04402 D8 -0.10289 0.00001 0.00965 0.00273 0.01238 -0.09051 D9 0.07609 -0.00001 -0.00669 -0.00186 -0.00855 0.06754 D10 -3.05913 -0.00001 -0.00717 -0.00210 -0.00927 -3.06840 D11 -3.07427 -0.00001 -0.00600 -0.00179 -0.00779 -3.08206 D12 0.07368 -0.00001 -0.00648 -0.00202 -0.00850 0.06518 D13 3.14111 0.00000 -0.00043 -0.00002 -0.00045 3.14065 D14 -0.00342 0.00000 -0.00054 0.00045 -0.00009 -0.00351 D15 -0.00910 -0.00001 0.00067 0.00023 0.00089 -0.00821 D16 3.12955 -0.00001 0.00056 0.00069 0.00126 3.13081 D17 0.07220 0.00000 -0.00718 -0.00186 -0.00904 0.06315 D18 -3.07554 -0.00001 -0.00650 -0.00168 -0.00818 -3.08373 D19 -3.06126 0.00001 -0.00822 -0.00209 -0.01031 -3.07157 D20 0.07419 0.00000 -0.00754 -0.00192 -0.00946 0.06473 D21 -0.00631 0.00000 0.00013 0.00025 0.00039 -0.00592 D22 3.13421 0.00001 0.00009 0.00019 0.00028 3.13449 D23 -3.14121 0.00000 -0.00038 0.00001 -0.00037 -3.14157 D24 -0.00069 0.00002 -0.00042 -0.00005 -0.00047 -0.00116 D25 -0.00477 -0.00001 0.00086 0.00009 0.00095 -0.00382 D26 3.13485 0.00001 0.00006 0.00036 0.00042 3.13527 D27 -3.13990 -0.00001 0.00014 -0.00010 0.00004 -3.13985 D28 -0.00028 0.00002 -0.00066 0.00018 -0.00048 -0.00077 D29 -0.03064 0.00001 0.00291 0.00078 0.00369 -0.02695 D30 3.11198 0.00000 0.00295 0.00084 0.00379 3.11577 D31 3.11284 -0.00001 0.00367 0.00052 0.00419 3.11703 D32 -0.02773 -0.00002 0.00371 0.00058 0.00429 -0.02343 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.030970 0.001800 NO RMS Displacement 0.009035 0.001200 NO Predicted change in Energy=-1.253321D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.747107 1.471694 0.036614 2 6 0 0.618722 0.746493 -0.039042 3 6 0 0.620050 -0.739691 -0.099697 4 6 0 1.748352 -1.461633 -0.202698 5 1 0 -0.678391 2.507663 -0.067516 6 1 0 1.758181 2.550285 0.079630 7 6 0 -0.692864 1.417825 -0.054307 8 6 0 -0.688731 -1.414800 -0.051152 9 1 0 1.761415 -2.540163 -0.246654 10 6 0 -1.847767 -0.729322 -0.028015 11 6 0 -1.850108 0.728953 -0.045709 12 1 0 -0.670837 -2.504639 -0.039984 13 1 0 -2.813951 -1.230039 0.002016 14 1 0 -2.818287 1.226837 -0.050461 15 1 0 2.735388 -1.026317 -0.252489 16 1 0 2.736303 1.039213 0.062917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343463 0.000000 3 C 2.485772 1.487422 0.000000 4 C 2.943073 2.485692 1.343455 0.000000 5 H 2.639529 2.187472 3.497470 4.654317 0.000000 6 H 1.079506 2.136847 3.485893 4.021852 2.441383 7 C 2.442259 1.473492 2.526001 3.777940 1.090015 8 C 3.777944 2.526018 1.473444 2.442239 3.922511 9 H 4.021871 3.485823 2.136822 1.079505 5.609393 10 C 4.215657 2.874321 2.468880 3.674080 3.441958 11 C 3.674016 2.468901 2.874285 4.215711 2.130072 12 H 4.654411 3.497545 2.187463 2.639472 5.012383 13 H 5.301302 3.961263 3.470324 4.572761 4.305330 14 H 4.572784 3.470431 3.961290 5.301437 2.493985 15 H 2.701914 2.769240 2.140129 1.079916 4.917023 16 H 1.079927 2.140148 2.769381 2.702005 3.719340 6 7 8 9 10 6 H 0.000000 7 C 2.703337 0.000000 8 C 4.661157 2.832630 0.000000 9 H 5.100896 4.661132 2.703309 0.000000 10 C 4.875477 2.438182 1.346767 4.043902 0.000000 11 C 4.043848 1.346785 2.438135 4.875510 1.458384 12 H 5.609518 3.922551 1.090042 2.441275 2.130037 13 H 5.933065 3.393135 2.133898 4.765735 1.088637 14 H 4.765763 2.133990 3.393119 5.933165 2.183797 15 H 3.722543 4.214976 3.451963 1.800108 4.598250 16 H 1.800095 3.451996 4.214980 3.722658 4.914233 11 12 13 14 15 11 C 0.000000 12 H 3.441922 0.000000 13 H 2.183786 2.493853 0.000000 14 H 1.088707 4.305294 2.457440 0.000000 15 H 4.914316 3.719269 5.558906 5.996734 0.000000 16 H 4.598176 4.917121 5.996544 5.558914 2.089473 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.748932 -1.469993 0.068192 2 6 0 -0.620562 -0.743692 0.003679 3 6 0 -0.620524 0.743707 -0.004537 4 6 0 -1.749008 1.469948 -0.067552 5 1 0 0.673541 -2.504046 -0.103479 6 1 0 -1.761009 -2.549419 0.073305 7 6 0 0.689753 -1.415366 -0.052054 8 6 0 0.689742 1.415389 0.050985 9 1 0 -1.761078 2.549370 -0.073298 10 6 0 1.847990 0.728375 0.035085 11 6 0 1.848003 -0.728371 -0.034023 12 1 0 0.673563 2.504173 0.100786 13 1 0 2.815199 1.226766 0.070353 14 1 0 2.815324 -1.226735 -0.068734 15 1 0 -2.737226 1.037636 -0.119994 16 1 0 -2.737087 -1.037730 0.122404 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2156252 2.3559277 1.3617368 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6720929177 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\carbon_op+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872919259452E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0035 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 0.000028221 0.000011593 -0.000025043 2 6 -0.000063177 0.000015671 -0.000010887 3 6 -0.000027403 0.000005619 0.000074156 4 6 0.000031715 -0.000025122 -0.000016310 5 1 -0.000007756 -0.000023741 0.000029283 6 1 -0.000001123 0.000000617 0.000030740 7 6 -0.000022480 -0.000012513 -0.000033945 8 6 -0.000022730 -0.000023500 0.000031246 9 1 0.000003803 -0.000003622 -0.000004345 10 6 0.000032363 0.000044429 -0.000124996 11 6 0.000023426 -0.000013120 0.000066562 12 1 -0.000004044 0.000033124 -0.000010173 13 1 -0.000007868 -0.000008476 0.000059596 14 1 0.000025078 -0.000001646 -0.000042215 15 1 0.000008509 -0.000003501 0.000000956 16 1 0.000003466 0.000004188 -0.000024625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124996 RMS 0.000032998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056846 RMS 0.000017711 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 DE= -4.51D-07 DEPred=-1.25D-07 R= 3.60D+00 Trust test= 3.60D+00 RLast= 3.78D-02 DXMaxT set to 8.02D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00831 0.01413 0.01752 0.01850 Eigenvalues --- 0.01961 0.02035 0.02183 0.02646 0.02919 Eigenvalues --- 0.02969 0.04314 0.06864 0.15936 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16014 0.16022 Eigenvalues --- 0.16272 0.21948 0.22356 0.24432 0.24975 Eigenvalues --- 0.25159 0.33408 0.33866 0.34156 0.34844 Eigenvalues --- 0.34926 0.35030 0.35390 0.35959 0.35990 Eigenvalues --- 0.36031 0.36035 0.38254 0.53781 0.55654 Eigenvalues --- 0.56521 0.75675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.10545599D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.04298 -1.91715 -2.85514 3.19907 -0.46977 Iteration 1 RMS(Cart)= 0.01703123 RMS(Int)= 0.00006704 Iteration 2 RMS(Cart)= 0.00011468 RMS(Int)= 0.00001862 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53878 0.00003 0.00010 0.00002 0.00011 2.53889 R2 2.03997 0.00000 -0.00002 0.00001 -0.00001 2.03996 R3 2.04077 0.00000 0.00004 0.00000 0.00004 2.04080 R4 2.81082 0.00002 -0.00005 0.00004 -0.00003 2.81079 R5 2.78450 -0.00002 -0.00003 -0.00003 -0.00006 2.78443 R6 2.53876 0.00006 0.00008 0.00004 0.00013 2.53889 R7 2.78441 0.00000 -0.00003 0.00000 -0.00004 2.78437 R8 2.03997 0.00000 -0.00002 0.00001 -0.00001 2.03996 R9 2.04075 0.00001 0.00002 0.00001 0.00003 2.04078 R10 2.05983 -0.00002 0.00005 -0.00001 0.00004 2.05987 R11 2.54505 -0.00006 0.00005 -0.00008 -0.00002 2.54504 R12 2.54502 -0.00002 0.00005 -0.00006 0.00000 2.54502 R13 2.05988 -0.00003 0.00002 0.00001 0.00003 2.05991 R14 2.75595 -0.00004 -0.00011 -0.00008 -0.00017 2.75577 R15 2.05723 0.00001 0.00007 -0.00003 0.00004 2.05726 R16 2.05736 -0.00002 0.00007 -0.00005 0.00002 2.05737 A1 2.15340 0.00000 0.00003 0.00000 0.00002 2.15343 A2 2.15861 0.00001 0.00001 0.00001 0.00002 2.15862 A3 1.97117 0.00000 -0.00004 0.00000 -0.00004 1.97113 A4 2.14230 0.00000 0.00001 0.00002 0.00006 2.14236 A5 2.09701 0.00000 -0.00045 -0.00005 -0.00046 2.09655 A6 2.04384 0.00000 0.00045 0.00004 0.00041 2.04425 A7 2.14219 0.00002 0.00005 0.00000 0.00009 2.14228 A8 2.04392 -0.00002 0.00045 0.00002 0.00040 2.04431 A9 2.09706 0.00000 -0.00049 -0.00003 -0.00047 2.09658 A10 2.15337 0.00000 0.00002 0.00001 0.00003 2.15340 A11 2.15860 0.00001 0.00001 0.00001 0.00002 2.15862 A12 1.97121 -0.00001 -0.00003 -0.00001 -0.00004 1.97117 A13 2.03067 0.00000 -0.00009 -0.00002 -0.00008 2.03059 A14 2.13145 0.00001 0.00031 0.00007 0.00033 2.13179 A15 2.12104 -0.00001 -0.00021 -0.00005 -0.00024 2.12080 A16 2.13151 0.00000 0.00027 0.00008 0.00031 2.13182 A17 2.03069 0.00001 -0.00008 -0.00002 -0.00008 2.03062 A18 2.12097 0.00000 -0.00019 -0.00006 -0.00023 2.12075 A19 2.10612 0.00001 0.00006 0.00000 0.00004 2.10616 A20 2.12960 -0.00001 -0.00018 0.00007 -0.00010 2.12950 A21 2.04747 0.00000 0.00011 -0.00006 0.00006 2.04753 A22 2.10616 0.00001 0.00002 0.00002 0.00003 2.10619 A23 2.12963 -0.00002 -0.00012 0.00002 -0.00009 2.12954 A24 2.04740 0.00001 0.00010 -0.00005 0.00007 2.04746 D1 3.13994 0.00003 0.00013 -0.00008 0.00005 3.13999 D2 -0.01013 0.00003 0.00179 0.00043 0.00222 -0.00791 D3 -0.00402 0.00002 0.00044 0.00044 0.00088 -0.00314 D4 3.12910 0.00002 0.00210 0.00095 0.00305 3.13215 D5 -0.10580 0.00000 0.02380 0.00350 0.02731 -0.07850 D6 3.04285 0.00001 0.02195 0.00354 0.02549 3.06834 D7 3.04402 0.00000 0.02220 0.00300 0.02520 3.06922 D8 -0.09051 0.00001 0.02035 0.00304 0.02339 -0.06712 D9 0.06754 -0.00002 -0.01499 -0.00231 -0.01730 0.05024 D10 -3.06840 -0.00001 -0.01610 -0.00260 -0.01870 -3.08710 D11 -3.08206 -0.00001 -0.01343 -0.00182 -0.01525 -3.09731 D12 0.06518 -0.00001 -0.01454 -0.00211 -0.01665 0.04853 D13 3.14065 0.00001 -0.00086 0.00084 -0.00002 3.14063 D14 -0.00351 0.00001 -0.00027 0.00068 0.00042 -0.00310 D15 -0.00821 0.00000 0.00105 0.00080 0.00185 -0.00636 D16 3.13081 0.00000 0.00164 0.00064 0.00229 3.13310 D17 0.06315 0.00000 -0.01440 -0.00210 -0.01649 0.04666 D18 -3.08373 0.00000 -0.01337 -0.00181 -0.01518 -3.09891 D19 -3.07157 0.00001 -0.01620 -0.00206 -0.01826 -3.08983 D20 0.06473 0.00001 -0.01517 -0.00177 -0.01695 0.04779 D21 -0.00592 0.00000 0.00130 0.00003 0.00132 -0.00460 D22 3.13449 0.00002 0.00154 0.00009 0.00163 3.13612 D23 -3.14157 0.00000 0.00013 -0.00028 -0.00015 3.14146 D24 -0.00116 0.00002 0.00038 -0.00022 0.00016 -0.00100 D25 -0.00382 -0.00002 0.00115 0.00001 0.00116 -0.00266 D26 3.13527 0.00002 0.00130 0.00023 0.00153 3.13679 D27 -3.13985 -0.00001 0.00007 -0.00029 -0.00022 -3.14007 D28 -0.00077 0.00003 0.00022 -0.00007 0.00015 -0.00062 D29 -0.02695 0.00001 0.00588 0.00110 0.00699 -0.01996 D30 3.11577 0.00000 0.00565 0.00105 0.00669 3.12246 D31 3.11703 -0.00002 0.00574 0.00089 0.00664 3.12367 D32 -0.02343 -0.00004 0.00551 0.00084 0.00634 -0.01709 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.059561 0.001800 NO RMS Displacement 0.017031 0.001200 NO Predicted change in Energy=-5.600831D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.747437 1.472614 0.018716 2 6 0 0.618545 0.746536 -0.040176 3 6 0 0.619921 -0.739738 -0.098258 4 6 0 1.749131 -1.462551 -0.184728 5 1 0 -0.678816 2.507668 -0.041689 6 1 0 1.758418 2.551277 0.059743 7 6 0 -0.693163 1.417727 -0.041323 8 6 0 -0.689358 -1.414714 -0.063951 9 1 0 1.762163 -2.541158 -0.226630 10 6 0 -1.848365 -0.729334 -0.036790 11 6 0 -1.850480 0.728956 -0.037043 12 1 0 -0.671913 -2.504630 -0.065548 13 1 0 -2.814686 -1.230292 -0.015895 14 1 0 -2.818548 1.227079 -0.032850 15 1 0 2.737060 -1.027924 -0.221522 16 1 0 2.737233 1.040844 0.031399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343523 0.000000 3 C 2.485855 1.487409 0.000000 4 C 2.942208 2.485797 1.343522 0.000000 5 H 2.638502 2.187404 3.497937 4.655967 0.000000 6 H 1.079499 2.136910 3.485960 4.021277 2.439734 7 C 2.441956 1.473458 2.526279 3.779070 1.090036 8 C 3.779083 2.526297 1.473425 2.441947 3.922459 9 H 4.021291 3.485909 2.136893 1.079499 5.610991 10 C 4.216806 2.874691 2.469074 3.674435 3.441809 11 C 3.674390 2.469090 2.874664 4.216837 2.129937 12 H 4.656053 3.498001 2.187408 2.638482 5.012360 13 H 5.302817 3.961757 3.470441 4.572842 4.305224 14 H 4.572873 3.470531 3.961782 5.302912 2.493680 15 H 2.699955 2.769422 2.140215 1.079934 4.919446 16 H 1.079945 2.140228 2.769529 2.700008 3.718374 6 7 8 9 10 6 H 0.000000 7 C 2.702851 0.000000 8 C 4.662188 2.832534 0.000000 9 H 5.100482 4.662160 2.702831 0.000000 10 C 4.876537 2.438110 1.346767 4.044089 0.000000 11 C 4.044053 1.346776 2.438083 4.876554 1.458292 12 H 5.611097 3.922489 1.090057 2.439673 2.129917 13 H 5.934583 3.393157 2.133856 4.765535 1.088656 14 H 4.765574 2.133935 3.393154 5.934651 2.183764 15 H 3.721226 4.216646 3.451778 1.800091 4.598848 16 H 1.800080 3.451804 4.216679 3.721301 4.915882 11 12 13 14 15 11 C 0.000000 12 H 3.441790 0.000000 13 H 2.183757 2.493568 0.000000 14 H 1.088715 4.305203 2.457433 0.000000 15 H 4.915911 3.718344 5.559237 5.998784 0.000000 16 H 4.598811 4.919559 5.998675 5.559273 2.084171 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.749608 -1.470246 0.050648 2 6 0 -0.620507 -0.743688 0.002714 3 6 0 -0.620466 0.743708 -0.003371 4 6 0 -1.749637 1.470238 -0.050063 5 1 0 0.674171 -2.504993 -0.076954 6 1 0 -1.761631 -2.549672 0.054093 7 6 0 0.690104 -1.415746 -0.038683 8 6 0 0.690123 1.415757 0.037734 9 1 0 -1.761636 2.549663 -0.054076 10 6 0 1.848386 0.728682 0.026084 11 6 0 1.848380 -0.728710 -0.025156 12 1 0 0.674241 2.505080 0.074449 13 1 0 2.815622 1.227632 0.052098 14 1 0 2.815699 -1.227647 -0.050769 15 1 0 -2.738584 1.038155 -0.089369 16 1 0 -2.738534 -1.038189 0.091085 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2166298 2.3559067 1.3610042 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6698167434 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\carbon_op+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872911772334E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0035 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 0.000023217 -0.000004089 -0.000032928 2 6 -0.000036335 0.000029750 -0.000013468 3 6 -0.000006885 -0.000018257 0.000061093 4 6 0.000018375 -0.000003390 -0.000029540 5 1 -0.000005381 -0.000020337 0.000022695 6 1 -0.000001812 0.000001059 0.000034414 7 6 -0.000024552 -0.000003656 -0.000026271 8 6 -0.000026493 -0.000018230 0.000033765 9 1 0.000002034 -0.000003057 -0.000005473 10 6 0.000026662 0.000019728 -0.000109459 11 6 0.000012399 0.000000080 0.000055552 12 1 -0.000001985 0.000028329 -0.000003058 13 1 -0.000006223 -0.000003683 0.000050563 14 1 0.000021960 -0.000004531 -0.000034574 15 1 0.000005506 -0.000003117 0.000014730 16 1 -0.000000488 0.000003402 -0.000018041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109459 RMS 0.000027790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039806 RMS 0.000013683 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 DE= -7.49D-07 DEPred=-5.60D-08 R= 1.34D+01 Trust test= 1.34D+01 RLast= 7.12D-02 DXMaxT set to 8.02D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00821 0.01357 0.01777 0.01838 Eigenvalues --- 0.01962 0.02032 0.02156 0.02664 0.02909 Eigenvalues --- 0.03036 0.04309 0.05146 0.15899 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16012 0.16018 Eigenvalues --- 0.16136 0.21950 0.22373 0.24426 0.24956 Eigenvalues --- 0.25346 0.33444 0.33878 0.34137 0.34845 Eigenvalues --- 0.34913 0.35004 0.35326 0.35936 0.35994 Eigenvalues --- 0.36022 0.36035 0.37366 0.53824 0.55714 Eigenvalues --- 0.56505 0.70791 Eigenvalue 1 is 9.52D-05 Eigenvector: D5 D7 D6 D8 D10 1 0.38372 0.35642 0.35580 0.32851 -0.26010 D19 D9 D20 D12 D17 1 -0.25849 -0.23984 -0.23869 -0.23354 -0.23133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.30149938D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.49460 -0.90838 -4.04389 5.53993 -2.08226 Iteration 1 RMS(Cart)= 0.02110863 RMS(Int)= 0.00010421 Iteration 2 RMS(Cart)= 0.00017609 RMS(Int)= 0.00002898 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53889 0.00002 0.00018 -0.00007 0.00011 2.53900 R2 2.03996 0.00000 -0.00001 0.00000 -0.00001 2.03995 R3 2.04080 0.00000 0.00004 -0.00002 0.00002 2.04082 R4 2.81079 0.00002 0.00001 0.00000 -0.00001 2.81078 R5 2.78443 -0.00001 -0.00011 0.00006 -0.00007 2.78436 R6 2.53889 0.00003 0.00018 -0.00006 0.00012 2.53901 R7 2.78437 0.00001 -0.00003 0.00002 -0.00002 2.78435 R8 2.03996 0.00000 -0.00001 0.00000 -0.00001 2.03995 R9 2.04078 0.00000 0.00005 -0.00001 0.00004 2.04082 R10 2.05987 -0.00002 0.00001 -0.00001 0.00000 2.05987 R11 2.54504 -0.00004 -0.00001 -0.00003 -0.00003 2.54500 R12 2.54502 -0.00002 -0.00004 0.00004 0.00001 2.54503 R13 2.05991 -0.00003 -0.00003 0.00000 -0.00003 2.05988 R14 2.75577 -0.00002 -0.00025 0.00007 -0.00015 2.75562 R15 2.05726 0.00001 0.00006 0.00000 0.00006 2.05732 R16 2.05737 -0.00002 -0.00002 -0.00002 -0.00004 2.05733 A1 2.15343 0.00000 0.00001 -0.00001 0.00001 2.15343 A2 2.15862 0.00000 0.00005 -0.00002 0.00003 2.15865 A3 1.97113 0.00000 -0.00006 0.00003 -0.00003 1.97110 A4 2.14236 -0.00001 0.00009 -0.00013 0.00002 2.14239 A5 2.09655 0.00001 -0.00051 0.00010 -0.00036 2.09619 A6 2.04425 0.00000 0.00044 0.00003 0.00035 2.04460 A7 2.14228 0.00000 0.00015 -0.00011 0.00010 2.14238 A8 2.04431 -0.00001 0.00039 0.00002 0.00030 2.04461 A9 2.09658 0.00001 -0.00053 0.00008 -0.00039 2.09619 A10 2.15340 0.00000 0.00003 0.00000 0.00003 2.15343 A11 2.15862 0.00000 0.00004 -0.00001 0.00003 2.15865 A12 1.97117 0.00000 -0.00007 0.00002 -0.00006 1.97111 A13 2.03059 0.00000 -0.00007 0.00001 -0.00003 2.03056 A14 2.13179 0.00000 0.00038 -0.00001 0.00030 2.13209 A15 2.12080 -0.00001 -0.00030 0.00000 -0.00027 2.12053 A16 2.13182 0.00000 0.00035 -0.00002 0.00027 2.13208 A17 2.03062 0.00000 -0.00005 -0.00003 -0.00005 2.03056 A18 2.12075 0.00000 -0.00029 0.00005 -0.00021 2.12054 A19 2.10616 0.00001 0.00005 0.00001 0.00003 2.10619 A20 2.12950 0.00000 -0.00012 0.00004 -0.00007 2.12942 A21 2.04753 0.00000 0.00008 -0.00004 0.00004 2.04757 A22 2.10619 0.00001 0.00003 0.00001 0.00001 2.10619 A23 2.12954 -0.00001 -0.00013 0.00001 -0.00011 2.12943 A24 2.04746 0.00000 0.00010 -0.00002 0.00010 2.04757 D1 3.13999 0.00003 0.00103 0.00013 0.00116 3.14115 D2 -0.00791 0.00003 0.00362 0.00041 0.00403 -0.00388 D3 -0.00314 0.00002 0.00165 -0.00006 0.00159 -0.00155 D4 3.13215 0.00001 0.00424 0.00022 0.00446 3.13661 D5 -0.07850 0.00000 0.03258 0.00130 0.03388 -0.04461 D6 3.06834 0.00001 0.03067 0.00110 0.03178 3.10012 D7 3.06922 0.00000 0.03007 0.00102 0.03110 3.10032 D8 -0.06712 0.00001 0.02816 0.00083 0.02899 -0.03813 D9 0.05024 -0.00001 -0.02117 -0.00103 -0.02220 0.02804 D10 -3.08710 -0.00001 -0.02294 -0.00107 -0.02401 -3.11111 D11 -3.09731 -0.00001 -0.01872 -0.00076 -0.01949 -3.11680 D12 0.04853 -0.00001 -0.02050 -0.00080 -0.02130 0.02723 D13 3.14063 0.00001 0.00023 0.00023 0.00046 3.14109 D14 -0.00310 0.00002 0.00126 0.00027 0.00154 -0.00156 D15 -0.00636 0.00000 0.00219 0.00043 0.00263 -0.00374 D16 3.13310 0.00001 0.00323 0.00048 0.00370 3.13680 D17 0.04666 0.00001 -0.01946 -0.00032 -0.01978 0.02688 D18 -3.09891 0.00000 -0.01793 -0.00033 -0.01826 -3.11717 D19 -3.08983 0.00001 -0.02131 -0.00052 -0.02183 -3.11166 D20 0.04779 0.00001 -0.01979 -0.00052 -0.02031 0.02748 D21 -0.00460 0.00000 0.00209 0.00022 0.00231 -0.00229 D22 3.13612 0.00001 0.00259 0.00027 0.00285 3.13897 D23 3.14146 0.00000 0.00023 0.00018 0.00040 -3.14132 D24 -0.00100 0.00002 0.00072 0.00023 0.00095 -0.00005 D25 -0.00266 -0.00002 0.00101 -0.00027 0.00074 -0.00192 D26 3.13679 0.00002 0.00260 -0.00027 0.00234 3.13913 D27 -3.14007 -0.00001 -0.00059 -0.00027 -0.00086 -3.14093 D28 -0.00062 0.00002 0.00100 -0.00027 0.00074 0.00012 D29 -0.01996 0.00001 0.00834 0.00035 0.00868 -0.01128 D30 3.12246 0.00000 0.00786 0.00030 0.00816 3.13062 D31 3.12367 -0.00002 0.00682 0.00034 0.00716 3.13083 D32 -0.01709 -0.00003 0.00635 0.00029 0.00664 -0.01045 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.075786 0.001800 NO RMS Displacement 0.021109 0.001200 NO Predicted change in Energy=-1.803650D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.747629 1.473636 -0.003741 2 6 0 0.618385 0.746592 -0.041490 3 6 0 0.619839 -0.739797 -0.096368 4 6 0 1.749876 -1.463570 -0.162625 5 1 0 -0.679102 2.507268 -0.008890 6 1 0 1.758504 2.552351 0.035798 7 6 0 -0.693354 1.417443 -0.024991 8 6 0 -0.689933 -1.414459 -0.079527 9 1 0 1.762867 -2.542254 -0.202412 10 6 0 -1.848915 -0.729213 -0.048003 11 6 0 -1.850756 0.728841 -0.026652 12 1 0 -0.672932 -2.504236 -0.096387 13 1 0 -2.815401 -1.230251 -0.037892 14 1 0 -2.818643 1.227073 -0.012020 15 1 0 2.738658 -1.029740 -0.182642 16 1 0 2.737858 1.042674 -0.008705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343581 0.000000 3 C 2.485915 1.487402 0.000000 4 C 2.941501 2.485912 1.343584 0.000000 5 H 2.637697 2.187353 3.498332 4.657372 0.000000 6 H 1.079495 2.136963 3.486010 4.020829 2.438432 7 C 2.441723 1.473422 2.526510 3.780020 1.090037 8 C 3.780019 2.526516 1.473416 2.441717 3.922378 9 H 4.020830 3.486006 2.136962 1.079496 5.612337 10 C 4.217776 2.874998 2.469251 3.674739 3.441628 11 C 3.674728 2.469249 2.874995 4.217784 2.129764 12 H 4.657377 3.498342 2.187351 2.637682 5.012272 13 H 5.304094 3.962172 3.470568 4.572936 4.305074 14 H 4.572932 3.470575 3.962177 5.304112 2.493300 15 H 2.698339 2.769628 2.140304 1.079953 4.921554 16 H 1.079956 2.140305 2.769637 2.698343 3.717613 6 7 8 9 10 6 H 0.000000 7 C 2.702465 0.000000 8 C 4.663017 2.832429 0.000000 9 H 5.100173 4.663014 2.702452 0.000000 10 C 4.877413 2.438029 1.346772 4.044246 0.000000 11 C 4.044237 1.346757 2.438040 4.877419 1.458211 12 H 5.612346 3.922382 1.090040 2.438401 2.129785 13 H 5.935833 3.393160 2.133842 4.765391 1.088686 14 H 4.765388 2.133837 3.393178 5.935849 2.183741 15 H 3.720188 4.218088 3.451648 1.800071 4.599377 16 H 1.800067 3.451656 4.218088 3.720193 4.917277 11 12 13 14 15 11 C 0.000000 12 H 3.441645 0.000000 13 H 2.183737 2.493318 0.000000 14 H 1.088694 4.305097 2.457462 0.000000 15 H 4.917282 3.717596 5.559562 6.000492 0.000000 16 H 4.599368 4.921559 6.000477 5.559560 2.079701 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.750161 -1.470484 0.028662 2 6 0 -0.620439 -0.743703 0.001647 3 6 0 -0.620445 0.743695 -0.001795 4 6 0 -1.750186 1.470461 -0.028554 5 1 0 0.674812 -2.505754 -0.043211 6 1 0 -1.762089 -2.549910 0.031025 7 6 0 0.690433 -1.416039 -0.021811 8 6 0 0.690409 1.416057 0.021625 9 1 0 -1.762124 2.549888 -0.030861 10 6 0 1.848707 0.728968 0.014637 11 6 0 1.848714 -0.728953 -0.014451 12 1 0 0.674769 2.505782 0.042664 13 1 0 2.815967 1.228386 0.029715 14 1 0 2.815987 -1.228365 -0.029415 15 1 0 -2.739769 1.038575 -0.050923 16 1 0 -2.739748 -1.038614 0.051247 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2174781 2.3558671 1.3603933 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6679013816 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\carbon_op+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872906061912E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0035 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 0.000005951 -0.000018182 0.000000132 2 6 0.000003012 0.000039296 -0.000006263 3 6 0.000010196 -0.000040666 0.000013213 4 6 0.000002392 0.000018831 -0.000001251 5 1 0.000003207 -0.000007093 0.000004925 6 1 -0.000001452 0.000001965 0.000004876 7 6 -0.000016686 0.000008337 -0.000003046 8 6 -0.000033378 0.000000149 -0.000000035 9 1 -0.000000878 -0.000001498 -0.000005076 10 6 0.000020497 -0.000007639 -0.000013049 11 6 0.000004082 -0.000001458 0.000005939 12 1 0.000001676 0.000009676 0.000001339 13 1 0.000001322 0.000002844 0.000008939 14 1 0.000004006 -0.000004688 -0.000007534 15 1 -0.000001339 -0.000000858 0.000004308 16 1 -0.000002607 0.000000985 -0.000007419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040666 RMS 0.000012022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022211 RMS 0.000006519 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 DE= -5.71D-07 DEPred=-1.80D-07 R= 3.17D+00 Trust test= 3.17D+00 RLast= 8.83D-02 DXMaxT set to 8.02D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00770 0.01233 0.01761 0.01835 Eigenvalues --- 0.01972 0.02032 0.02131 0.02668 0.02933 Eigenvalues --- 0.03003 0.03591 0.04373 0.15894 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16021 Eigenvalues --- 0.16102 0.21952 0.22399 0.24420 0.24944 Eigenvalues --- 0.25471 0.33490 0.33877 0.34133 0.34842 Eigenvalues --- 0.34855 0.34990 0.35143 0.35901 0.35984 Eigenvalues --- 0.36023 0.36035 0.36987 0.53942 0.55797 Eigenvalues --- 0.56506 0.69267 Eigenvalue 1 is 6.66D-05 Eigenvector: D5 D6 D7 D8 D10 1 0.38440 0.35802 0.35458 0.32820 -0.26384 D19 D9 D20 D12 D17 1 -0.25635 -0.24257 -0.23571 -0.23484 -0.23070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.10098211D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.38304 -0.34286 -0.25981 0.72077 -0.50114 Iteration 1 RMS(Cart)= 0.00897026 RMS(Int)= 0.00002449 Iteration 2 RMS(Cart)= 0.00003181 RMS(Int)= 0.00001657 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53900 -0.00001 0.00004 -0.00001 0.00002 2.53902 R2 2.03995 0.00000 0.00000 0.00001 0.00000 2.03995 R3 2.04082 0.00000 0.00001 -0.00001 0.00000 2.04082 R4 2.81078 0.00002 -0.00001 0.00007 0.00004 2.81083 R5 2.78436 0.00000 -0.00002 0.00002 -0.00001 2.78435 R6 2.53901 -0.00001 0.00004 -0.00003 0.00002 2.53902 R7 2.78435 0.00001 -0.00001 0.00002 0.00000 2.78436 R8 2.03995 0.00000 0.00000 0.00000 0.00000 2.03995 R9 2.04082 0.00000 0.00001 -0.00001 0.00001 2.04082 R10 2.05987 -0.00001 0.00001 -0.00001 0.00000 2.05987 R11 2.54500 0.00000 -0.00002 0.00001 0.00000 2.54501 R12 2.54503 -0.00002 0.00001 -0.00005 -0.00003 2.54500 R13 2.05988 -0.00001 0.00001 -0.00002 -0.00001 2.05987 R14 2.75562 0.00000 -0.00005 0.00000 -0.00004 2.75558 R15 2.05732 0.00000 0.00001 -0.00001 0.00000 2.05732 R16 2.05733 -0.00001 -0.00001 0.00000 -0.00001 2.05732 A1 2.15343 0.00000 0.00001 -0.00001 0.00000 2.15343 A2 2.15865 0.00000 0.00001 0.00000 0.00001 2.15865 A3 1.97110 0.00000 -0.00001 0.00001 0.00000 1.97110 A4 2.14239 -0.00002 0.00001 -0.00007 -0.00002 2.14237 A5 2.09619 0.00002 -0.00016 0.00007 -0.00006 2.09613 A6 2.04460 0.00000 0.00015 0.00000 0.00008 2.04468 A7 2.14238 -0.00002 0.00003 -0.00008 -0.00001 2.14237 A8 2.04461 0.00000 0.00014 0.00000 0.00008 2.04469 A9 2.09619 0.00002 -0.00017 0.00007 -0.00006 2.09613 A10 2.15343 0.00000 0.00001 -0.00001 0.00000 2.15343 A11 2.15865 0.00000 0.00001 0.00000 0.00001 2.15865 A12 1.97111 0.00000 -0.00002 0.00001 -0.00001 1.97110 A13 2.03056 0.00000 -0.00002 -0.00002 -0.00002 2.03054 A14 2.13209 -0.00001 0.00013 -0.00003 0.00006 2.13215 A15 2.12053 0.00001 -0.00011 0.00005 -0.00004 2.12049 A16 2.13208 0.00000 0.00012 -0.00001 0.00007 2.13215 A17 2.03056 0.00000 -0.00003 -0.00001 -0.00002 2.03054 A18 2.12054 0.00000 -0.00009 0.00002 -0.00005 2.12049 A19 2.10619 0.00001 0.00001 0.00002 0.00002 2.10621 A20 2.12942 0.00000 -0.00002 0.00000 -0.00001 2.12941 A21 2.04757 -0.00001 0.00001 -0.00002 -0.00001 2.04757 A22 2.10619 0.00001 0.00000 0.00003 0.00002 2.10621 A23 2.12943 0.00000 -0.00003 0.00001 -0.00001 2.12942 A24 2.04757 -0.00001 0.00003 -0.00004 0.00000 2.04756 D1 3.14115 0.00000 0.00025 0.00000 0.00025 3.14139 D2 -0.00388 0.00000 0.00143 -0.00002 0.00141 -0.00247 D3 -0.00155 0.00001 0.00054 0.00013 0.00067 -0.00088 D4 3.13661 0.00001 0.00172 0.00012 0.00183 3.13844 D5 -0.04461 0.00000 0.01410 0.00029 0.01439 -0.03023 D6 3.10012 0.00000 0.01317 0.00029 0.01346 3.11358 D7 3.10032 0.00000 0.01296 0.00030 0.01326 3.11358 D8 -0.03813 0.00000 0.01203 0.00030 0.01233 -0.02580 D9 0.02804 0.00000 -0.00906 -0.00017 -0.00923 0.01881 D10 -3.11111 0.00000 -0.00981 -0.00021 -0.01002 -3.12114 D11 -3.11680 0.00000 -0.00795 -0.00018 -0.00813 -3.12494 D12 0.02723 0.00000 -0.00870 -0.00023 -0.00893 0.01831 D13 3.14109 0.00001 0.00020 0.00009 0.00029 3.14137 D14 -0.00156 0.00000 0.00054 0.00008 0.00062 -0.00094 D15 -0.00374 0.00000 0.00115 0.00009 0.00124 -0.00249 D16 3.13680 0.00000 0.00150 0.00008 0.00158 3.13838 D17 0.02688 0.00000 -0.00832 -0.00028 -0.00861 0.01827 D18 -3.11717 0.00000 -0.00765 -0.00013 -0.00778 -3.12495 D19 -3.11166 0.00000 -0.00923 -0.00028 -0.00951 -3.12117 D20 0.02748 0.00000 -0.00855 -0.00013 -0.00869 0.01879 D21 -0.00229 0.00000 0.00080 0.00010 0.00090 -0.00139 D22 3.13897 0.00000 0.00097 0.00005 0.00101 3.13999 D23 -3.14132 0.00000 0.00001 0.00006 0.00007 -3.14125 D24 -0.00005 0.00000 0.00018 0.00000 0.00018 0.00013 D25 -0.00192 0.00000 0.00041 0.00016 0.00057 -0.00135 D26 3.13913 0.00000 0.00079 0.00013 0.00092 3.14005 D27 -3.14093 0.00000 -0.00030 0.00000 -0.00030 -3.14123 D28 0.00012 0.00000 0.00008 -0.00003 0.00005 0.00017 D29 -0.01128 0.00000 0.00364 -0.00007 0.00357 -0.00771 D30 3.13062 0.00000 0.00348 -0.00001 0.00346 3.13409 D31 3.13083 0.00000 0.00328 -0.00004 0.00324 3.13407 D32 -0.01045 -0.00001 0.00312 0.00002 0.00314 -0.00732 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.031919 0.001800 NO RMS Displacement 0.008970 0.001200 NO Predicted change in Energy=-5.611986D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.747644 1.474001 -0.013212 2 6 0 0.618334 0.746628 -0.042071 3 6 0 0.619808 -0.739833 -0.095601 4 6 0 1.750123 -1.463931 -0.153187 5 1 0 -0.679099 2.506995 0.004853 6 1 0 1.758521 2.552748 0.025483 7 6 0 -0.693379 1.417294 -0.018110 8 6 0 -0.690137 -1.414308 -0.086236 9 1 0 1.763137 -2.542644 -0.192169 10 6 0 -1.849079 -0.729125 -0.052668 11 6 0 -1.850809 0.728746 -0.022189 12 1 0 -0.673285 -2.503961 -0.109611 13 1 0 -2.815633 -1.230104 -0.047250 14 1 0 -2.818641 1.226912 -0.002963 15 1 0 2.739147 -1.030372 -0.166017 16 1 0 2.737928 1.043313 -0.025596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343594 0.000000 3 C 2.485933 1.487425 0.000000 4 C 2.941266 2.485933 1.343594 0.000000 5 H 2.637515 2.187333 3.498449 4.657720 0.000000 6 H 1.079496 2.136974 3.486032 4.020660 2.438137 7 C 2.441686 1.473417 2.526591 3.780265 1.090037 8 C 3.780270 2.526597 1.473418 2.441683 3.922376 9 H 4.020660 3.486032 2.136973 1.079496 5.612682 10 C 4.218025 2.875080 2.469284 3.674819 3.441604 11 C 3.674827 2.469288 2.875076 4.218021 2.129744 12 H 4.657721 3.498452 2.187334 2.637511 5.012266 13 H 5.304418 3.962276 3.470585 4.572967 4.305045 14 H 4.572977 3.470591 3.962273 5.304414 2.493254 15 H 2.697834 2.769646 2.140319 1.079957 4.922049 16 H 1.079958 2.140321 2.769647 2.697835 3.717441 6 7 8 9 10 6 H 0.000000 7 C 2.702401 0.000000 8 C 4.663254 2.832423 0.000000 9 H 5.100041 4.663248 2.702392 0.000000 10 C 4.877661 2.438022 1.346754 4.044307 0.000000 11 C 4.044320 1.346759 2.438019 4.877652 1.458190 12 H 5.612685 3.922373 1.090034 2.438127 2.129736 13 H 5.936173 3.393160 2.133819 4.765386 1.088686 14 H 4.765403 2.133827 3.393156 5.936165 2.183713 15 H 3.719818 4.218433 3.451632 1.800068 4.599501 16 H 1.800067 3.451635 4.218437 3.719819 4.917612 11 12 13 14 15 11 C 0.000000 12 H 3.441598 0.000000 13 H 2.183714 2.493242 0.000000 14 H 1.088687 4.305037 2.457417 0.000000 15 H 4.917609 3.717436 5.559638 6.000910 0.000000 16 H 4.599508 4.922051 6.000912 5.559648 2.078434 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.750338 -1.470497 0.019382 2 6 0 -0.620429 -0.743711 0.001162 3 6 0 -0.620419 0.743713 -0.001163 4 6 0 -1.750319 1.470514 -0.019370 5 1 0 0.674932 -2.505969 -0.029077 6 1 0 -1.762293 -2.549925 0.021070 7 6 0 0.690505 -1.416139 -0.014709 8 6 0 0.690521 1.416132 0.014689 9 1 0 -1.762257 2.549942 -0.021041 10 6 0 1.848796 0.729021 0.009869 11 6 0 1.848791 -0.729036 -0.009862 12 1 0 0.674959 2.505960 0.029040 13 1 0 2.816070 1.228533 0.020188 14 1 0 2.816063 -1.228553 -0.020141 15 1 0 -2.740056 1.038660 -0.034491 16 1 0 -2.740072 -1.038630 0.034464 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177223 2.3558396 1.3602344 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6673797426 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\carbon_op+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872905277461E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0035 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 -0.000001372 -0.000016924 -0.000003588 2 6 0.000008625 0.000026016 0.000000037 3 6 0.000009256 -0.000027237 -0.000002031 4 6 -0.000001386 0.000017168 0.000000880 5 1 0.000002693 -0.000004558 0.000000320 6 1 -0.000001219 0.000001092 0.000001451 7 6 -0.000015750 0.000003376 0.000001439 8 6 -0.000010354 -0.000004052 0.000001483 9 1 -0.000001012 -0.000001109 -0.000001256 10 6 0.000003837 -0.000002972 0.000000444 11 6 0.000008586 0.000006164 0.000000803 12 1 0.000003224 0.000002959 -0.000000451 13 1 -0.000001024 0.000001910 0.000000326 14 1 0.000000009 -0.000001690 -0.000001872 15 1 -0.000001822 -0.000000486 0.000001969 16 1 -0.000002291 0.000000343 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027237 RMS 0.000007617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013384 RMS 0.000004300 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -7.84D-08 DEPred=-5.61D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 3.75D-02 DXMaxT set to 8.02D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00700 0.01127 0.01766 0.01852 Eigenvalues --- 0.01984 0.02032 0.02119 0.02685 0.02963 Eigenvalues --- 0.03005 0.03457 0.04370 0.15901 0.15991 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16032 Eigenvalues --- 0.16094 0.21950 0.22335 0.24397 0.24660 Eigenvalues --- 0.24946 0.33332 0.33880 0.34148 0.34769 Eigenvalues --- 0.34857 0.34977 0.35094 0.35891 0.35981 Eigenvalues --- 0.36020 0.36034 0.37008 0.54393 0.55602 Eigenvalues --- 0.56556 0.69416 Eigenvalue 1 is 3.21D-05 Eigenvector: D5 D6 D7 D8 D10 1 0.38436 0.35642 0.35610 0.32816 -0.26049 D19 D9 D20 D12 D17 1 -0.25931 -0.23916 -0.23895 -0.23302 -0.23215 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.34480515D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.57178 -0.54157 -0.13251 0.33091 -0.22862 Iteration 1 RMS(Cart)= 0.00618302 RMS(Int)= 0.00001300 Iteration 2 RMS(Cart)= 0.00001512 RMS(Int)= 0.00000981 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53902 -0.00001 0.00002 -0.00002 -0.00001 2.53902 R2 2.03995 0.00000 0.00000 0.00000 0.00000 2.03995 R3 2.04082 0.00000 0.00000 -0.00001 0.00000 2.04082 R4 2.81083 0.00001 0.00002 0.00002 0.00003 2.81085 R5 2.78435 0.00000 0.00000 0.00000 -0.00001 2.78435 R6 2.53902 -0.00001 0.00001 -0.00001 0.00000 2.53902 R7 2.78436 0.00000 0.00000 0.00000 0.00000 2.78435 R8 2.03995 0.00000 0.00000 0.00000 0.00000 2.03995 R9 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R10 2.05987 0.00000 0.00001 -0.00002 -0.00001 2.05986 R11 2.54501 -0.00001 0.00001 -0.00003 -0.00002 2.54499 R12 2.54500 0.00000 -0.00002 0.00001 0.00000 2.54500 R13 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R14 2.75558 0.00000 -0.00002 0.00001 0.00000 2.75558 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R16 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 A1 2.15343 0.00000 0.00000 -0.00001 -0.00001 2.15343 A2 2.15865 0.00000 0.00000 0.00000 0.00000 2.15866 A3 1.97110 0.00000 0.00000 0.00001 0.00000 1.97110 A4 2.14237 -0.00001 -0.00001 -0.00004 -0.00003 2.14233 A5 2.09613 0.00001 -0.00006 0.00003 -0.00001 2.09612 A6 2.04468 0.00000 0.00008 0.00001 0.00005 2.04473 A7 2.14237 -0.00001 -0.00001 -0.00004 -0.00003 2.14234 A8 2.04469 0.00000 0.00008 0.00000 0.00004 2.04473 A9 2.09613 0.00001 -0.00007 0.00004 0.00000 2.09612 A10 2.15343 0.00000 0.00000 -0.00001 0.00000 2.15343 A11 2.15865 0.00000 0.00000 0.00000 0.00000 2.15866 A12 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A13 2.03054 0.00000 -0.00002 -0.00001 -0.00002 2.03052 A14 2.13215 0.00000 0.00005 -0.00001 0.00002 2.13218 A15 2.12049 0.00000 -0.00003 0.00002 0.00000 2.12049 A16 2.13215 0.00000 0.00006 -0.00002 0.00002 2.13217 A17 2.03054 0.00000 -0.00002 -0.00002 -0.00002 2.03052 A18 2.12049 0.00001 -0.00004 0.00003 0.00000 2.12049 A19 2.10621 0.00000 0.00001 0.00001 0.00001 2.10622 A20 2.12941 0.00000 -0.00001 0.00001 0.00001 2.12942 A21 2.04757 0.00000 0.00000 -0.00002 -0.00002 2.04755 A22 2.10621 0.00000 0.00001 0.00001 0.00001 2.10622 A23 2.12942 0.00000 -0.00001 0.00000 0.00000 2.12941 A24 2.04756 0.00000 -0.00001 -0.00001 -0.00001 2.04755 D1 3.14139 0.00000 0.00011 -0.00001 0.00010 3.14149 D2 -0.00247 0.00000 0.00083 0.00005 0.00087 -0.00160 D3 -0.00088 0.00000 0.00033 -0.00004 0.00030 -0.00058 D4 3.13844 0.00000 0.00105 0.00002 0.00107 3.13951 D5 -0.03023 0.00000 0.00977 0.00019 0.00995 -0.02027 D6 3.11358 0.00000 0.00906 0.00016 0.00922 3.12280 D7 3.11358 0.00000 0.00907 0.00013 0.00920 3.12278 D8 -0.02580 0.00000 0.00836 0.00010 0.00846 -0.01734 D9 0.01881 0.00000 -0.00614 -0.00007 -0.00621 0.01260 D10 -3.12114 0.00000 -0.00666 -0.00011 -0.00677 -3.12791 D11 -3.12494 0.00000 -0.00546 -0.00001 -0.00547 -3.13041 D12 0.01831 0.00000 -0.00599 -0.00005 -0.00604 0.01227 D13 3.14137 0.00000 0.00008 0.00003 0.00011 3.14148 D14 -0.00094 0.00000 0.00034 0.00001 0.00035 -0.00059 D15 -0.00249 0.00000 0.00081 0.00006 0.00087 -0.00163 D16 3.13838 0.00000 0.00107 0.00004 0.00111 3.13948 D17 0.01827 0.00000 -0.00590 -0.00007 -0.00597 0.01230 D18 -3.12495 0.00000 -0.00532 -0.00014 -0.00546 -3.13041 D19 -3.12117 0.00000 -0.00659 -0.00010 -0.00669 -3.12786 D20 0.01879 0.00000 -0.00601 -0.00016 -0.00617 0.01262 D21 -0.00139 0.00000 0.00054 -0.00003 0.00050 -0.00089 D22 3.13999 0.00000 0.00056 0.00005 0.00061 3.14060 D23 -3.14125 0.00000 -0.00002 -0.00008 -0.00009 -3.14134 D24 0.00013 0.00000 0.00001 0.00000 0.00001 0.00014 D25 -0.00135 0.00000 0.00045 -0.00002 0.00043 -0.00092 D26 3.14005 0.00000 0.00053 -0.00003 0.00050 3.14055 D27 -3.14123 0.00000 -0.00016 0.00005 -0.00011 -3.14134 D28 0.00017 0.00000 -0.00008 0.00004 -0.00004 0.00013 D29 -0.00771 0.00000 0.00243 0.00007 0.00251 -0.00520 D30 3.13409 0.00000 0.00241 -0.00001 0.00240 3.13649 D31 3.13407 0.00000 0.00235 0.00009 0.00244 3.13651 D32 -0.00732 0.00000 0.00233 0.00001 0.00233 -0.00498 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.021697 0.001800 NO RMS Displacement 0.006183 0.001200 NO Predicted change in Energy=-2.378120D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.747619 1.474211 -0.019748 2 6 0 0.618296 0.746647 -0.042515 3 6 0 0.619787 -0.739861 -0.095133 4 6 0 1.750274 -1.464144 -0.146676 5 1 0 -0.679052 2.506767 0.014167 6 1 0 1.758513 2.552981 0.018313 7 6 0 -0.693379 1.417177 -0.013405 8 6 0 -0.690254 -1.414195 -0.090884 9 1 0 1.763329 -2.542880 -0.185034 10 6 0 -1.849174 -0.729048 -0.055821 11 6 0 -1.850820 0.728675 -0.019034 12 1 0 -0.673470 -2.503741 -0.118853 13 1 0 -2.815786 -1.229946 -0.053732 14 1 0 -2.818617 1.226772 0.003444 15 1 0 2.739418 -1.030739 -0.154556 16 1 0 2.737897 1.043681 -0.037077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343591 0.000000 3 C 2.485921 1.487440 0.000000 4 C 2.941096 2.485924 1.343593 0.000000 5 H 2.637433 2.187315 3.498503 4.657856 0.000000 6 H 1.079497 2.136969 3.486026 4.020520 2.438006 7 C 2.441673 1.473414 2.526637 3.780371 1.090033 8 C 3.780367 2.526635 1.473416 2.441677 3.922385 9 H 4.020521 3.486029 2.136972 1.079497 5.612828 10 C 4.218124 2.875111 2.469298 3.674867 3.441596 11 C 3.674859 2.469294 2.875116 4.218131 2.129731 12 H 4.657853 3.498501 2.187315 2.637436 5.012276 13 H 5.304553 3.962318 3.470599 4.573006 4.305028 14 H 4.572994 3.470592 3.962321 5.304557 2.493239 15 H 2.697520 2.769623 2.140322 1.079957 4.922230 16 H 1.079957 2.140319 2.769618 2.697517 3.717363 6 7 8 9 10 6 H 0.000000 7 C 2.702375 0.000000 8 C 4.663355 2.832433 0.000000 9 H 5.099919 4.663359 2.702381 0.000000 10 C 4.877768 2.438020 1.346756 4.044361 0.000000 11 C 4.044351 1.346750 2.438026 4.877776 1.458188 12 H 5.612824 3.922386 1.090034 2.438011 2.129739 13 H 5.936324 3.393154 2.133825 4.765430 1.088688 14 H 4.765414 2.133817 3.393160 5.936331 2.183704 15 H 3.719558 4.218567 3.451629 1.800069 4.599559 16 H 1.800070 3.451625 4.218563 3.719556 4.917738 11 12 13 14 15 11 C 0.000000 12 H 3.441603 0.000000 13 H 2.183703 2.493253 0.000000 14 H 1.088686 4.305036 2.457385 0.000000 15 H 4.917743 3.717366 5.559688 6.001089 0.000000 16 H 4.599552 4.922226 6.001087 5.559678 2.077744 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.750395 -1.470499 0.013002 2 6 0 -0.620403 -0.743722 0.000794 3 6 0 -0.620414 0.743717 -0.000779 4 6 0 -1.750416 1.470482 -0.013014 5 1 0 0.675016 -2.506057 -0.019496 6 1 0 -1.762363 -2.549929 0.014172 7 6 0 0.690566 -1.416178 -0.009857 8 6 0 0.690549 1.416187 0.009879 9 1 0 -1.762399 2.549912 -0.014177 10 6 0 1.848830 0.729072 0.006625 11 6 0 1.848836 -0.729056 -0.006637 12 1 0 0.674986 2.506067 0.019517 13 1 0 2.816113 1.228628 0.013557 14 1 0 2.816120 -1.228606 -0.013612 15 1 0 -2.740206 1.038600 -0.023132 16 1 0 -2.740190 -1.038630 0.023091 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178763 2.3558215 1.3601659 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6673274016 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\carbon_op+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872904994148E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 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 0.000001895 -0.000007030 -0.000000099 2 6 0.000004418 0.000012010 -0.000000177 3 6 0.000004501 -0.000013892 0.000000084 4 6 -0.000000289 0.000008514 0.000000667 5 1 0.000001695 -0.000001189 0.000000225 6 1 -0.000000279 0.000001044 -0.000000209 7 6 -0.000005283 0.000004602 0.000000334 8 6 -0.000009997 -0.000000810 -0.000001879 9 1 -0.000000503 -0.000000779 -0.000000037 10 6 0.000005173 -0.000003745 0.000001028 11 6 0.000000537 -0.000000700 -0.000001723 12 1 0.000001097 0.000001989 0.000000412 13 1 0.000000161 0.000000795 0.000000104 14 1 -0.000001290 -0.000000827 0.000000967 15 1 -0.000001094 -0.000000399 0.000000203 16 1 -0.000000743 0.000000418 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013892 RMS 0.000003873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006676 RMS 0.000002167 Search for a local minimum. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.83D-08 DEPred=-2.38D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.58D-02 DXMaxT set to 8.02D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00586 0.01103 0.01752 0.01859 Eigenvalues --- 0.01976 0.02058 0.02091 0.02685 0.03002 Eigenvalues --- 0.03052 0.03166 0.04381 0.15784 0.15946 Eigenvalues --- 0.15998 0.16001 0.16001 0.16005 0.16034 Eigenvalues --- 0.16071 0.21634 0.22032 0.23338 0.24433 Eigenvalues --- 0.24937 0.33119 0.33921 0.34144 0.34730 Eigenvalues --- 0.34859 0.34982 0.35088 0.35899 0.35981 Eigenvalues --- 0.36011 0.36034 0.37030 0.54777 0.55517 Eigenvalues --- 0.56639 0.69059 Eigenvalue 1 is 2.06D-05 Eigenvector: D5 D6 D7 D8 D19 1 0.38413 0.35632 0.35603 0.32822 -0.26018 D10 D9 D20 D17 D12 1 -0.25938 -0.23904 -0.23895 -0.23315 -0.23206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.19212216D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.51166 -0.30769 -0.27850 0.15893 -0.08440 Iteration 1 RMS(Cart)= 0.00499031 RMS(Int)= 0.00000882 Iteration 2 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53902 0.00000 0.00000 0.00000 0.00001 2.53903 R2 2.03995 0.00000 0.00000 0.00000 0.00000 2.03996 R3 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R4 2.81085 0.00001 0.00002 0.00001 0.00002 2.81088 R5 2.78435 0.00000 -0.00001 0.00001 0.00000 2.78435 R6 2.53902 -0.00001 0.00000 0.00000 0.00000 2.53902 R7 2.78435 0.00000 0.00000 0.00001 0.00000 2.78435 R8 2.03995 0.00000 0.00000 0.00000 0.00000 2.03996 R9 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R10 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R11 2.54499 0.00000 -0.00001 0.00001 0.00001 2.54500 R12 2.54500 -0.00001 -0.00001 -0.00001 -0.00001 2.54499 R13 2.05987 0.00000 0.00000 0.00000 0.00000 2.05986 R14 2.75558 0.00000 -0.00001 0.00001 0.00000 2.75558 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R16 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 A1 2.15343 0.00000 0.00000 0.00000 0.00000 2.15342 A2 2.15866 0.00000 0.00000 0.00000 0.00001 2.15866 A3 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A4 2.14233 -0.00001 -0.00002 -0.00001 -0.00001 2.14232 A5 2.09612 0.00001 -0.00003 0.00001 -0.00001 2.09611 A6 2.04473 0.00000 0.00005 0.00000 0.00002 2.04475 A7 2.14234 -0.00001 -0.00002 -0.00001 -0.00001 2.14232 A8 2.04473 0.00000 0.00005 0.00000 0.00002 2.04475 A9 2.09612 0.00001 -0.00003 0.00001 -0.00001 2.09612 A10 2.15343 0.00000 0.00000 0.00000 0.00000 2.15342 A11 2.15866 0.00000 0.00000 0.00000 0.00000 2.15866 A12 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A13 2.03052 0.00000 -0.00002 0.00000 -0.00001 2.03050 A14 2.13218 0.00000 0.00003 0.00000 0.00001 2.13219 A15 2.12049 0.00000 -0.00001 0.00001 0.00000 2.12049 A16 2.13217 0.00000 0.00003 0.00000 0.00002 2.13219 A17 2.03052 0.00000 -0.00002 0.00000 -0.00001 2.03050 A18 2.12049 0.00000 -0.00001 0.00000 0.00000 2.12049 A19 2.10622 0.00000 0.00001 0.00000 0.00000 2.10622 A20 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A21 2.04755 0.00000 -0.00001 0.00000 -0.00001 2.04754 A22 2.10622 0.00000 0.00001 0.00000 0.00001 2.10622 A23 2.12941 0.00000 0.00000 0.00000 0.00001 2.12942 A24 2.04755 0.00000 -0.00001 -0.00001 -0.00001 2.04754 D1 3.14149 0.00000 0.00002 0.00004 0.00006 3.14155 D2 -0.00160 0.00000 0.00062 0.00001 0.00064 -0.00097 D3 -0.00058 0.00000 0.00024 -0.00001 0.00023 -0.00035 D4 3.13951 0.00000 0.00085 -0.00004 0.00080 3.14031 D5 -0.02027 0.00000 0.00781 0.00019 0.00800 -0.01227 D6 3.12280 0.00000 0.00724 0.00016 0.00741 3.13021 D7 3.12278 0.00000 0.00722 0.00022 0.00744 3.13022 D8 -0.01734 0.00000 0.00666 0.00019 0.00685 -0.01049 D9 0.01260 0.00000 -0.00486 -0.00011 -0.00498 0.00762 D10 -3.12791 0.00000 -0.00530 -0.00008 -0.00538 -3.13329 D11 -3.13041 0.00000 -0.00429 -0.00014 -0.00443 -3.13484 D12 0.01227 0.00000 -0.00473 -0.00011 -0.00484 0.00743 D13 3.14148 0.00000 0.00008 -0.00003 0.00004 3.14153 D14 -0.00059 0.00000 0.00023 0.00003 0.00025 -0.00034 D15 -0.00163 0.00000 0.00066 0.00000 0.00066 -0.00097 D16 3.13948 0.00000 0.00081 0.00006 0.00086 3.14035 D17 0.01230 0.00000 -0.00473 -0.00014 -0.00487 0.00743 D18 -3.13041 0.00000 -0.00430 -0.00010 -0.00440 -3.13481 D19 -3.12786 0.00000 -0.00527 -0.00017 -0.00545 -3.13330 D20 0.01262 0.00000 -0.00485 -0.00013 -0.00498 0.00764 D21 -0.00089 0.00000 0.00038 -0.00003 0.00035 -0.00054 D22 3.14060 0.00000 0.00044 -0.00008 0.00037 3.14097 D23 -3.14134 0.00000 -0.00008 0.00000 -0.00007 -3.14142 D24 0.00014 0.00000 -0.00001 -0.00005 -0.00006 0.00009 D25 -0.00092 0.00000 0.00038 0.00000 0.00038 -0.00054 D26 3.14055 0.00000 0.00040 0.00005 0.00045 3.14099 D27 -3.14134 0.00000 -0.00007 -0.00004 -0.00011 -3.14145 D28 0.00013 0.00000 -0.00005 0.00001 -0.00004 0.00009 D29 -0.00520 0.00000 0.00195 0.00009 0.00204 -0.00316 D30 3.13649 0.00000 0.00189 0.00013 0.00203 3.13852 D31 3.13651 0.00000 0.00193 0.00005 0.00198 3.13849 D32 -0.00498 0.00000 0.00187 0.00009 0.00197 -0.00302 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.017463 0.001800 NO RMS Displacement 0.004990 0.001200 NO Predicted change in Energy=-1.189978D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.747591 1.474394 -0.025012 2 6 0 0.618280 0.746668 -0.042913 3 6 0 0.619777 -0.739879 -0.094779 4 6 0 1.750373 -1.464325 -0.141419 5 1 0 -0.678991 2.506564 0.021643 6 1 0 1.758489 2.553185 0.012510 7 6 0 -0.693362 1.417075 -0.009656 8 6 0 -0.690335 -1.414088 -0.094677 9 1 0 1.763444 -2.543082 -0.179224 10 6 0 -1.849236 -0.728981 -0.058376 11 6 0 -1.850819 0.728604 -0.016489 12 1 0 -0.673604 -2.503533 -0.126342 13 1 0 -2.815886 -1.229809 -0.058949 14 1 0 -2.818591 1.226622 0.008723 15 1 0 2.739601 -1.031057 -0.145315 16 1 0 2.737851 1.043998 -0.046270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343595 0.000000 3 C 2.485927 1.487452 0.000000 4 C 2.941025 2.485926 1.343594 0.000000 5 H 2.637395 2.187308 3.498535 4.657935 0.000000 6 H 1.079499 2.136973 3.486036 4.020466 2.437944 7 C 2.441674 1.473417 2.526664 3.780432 1.090033 8 C 3.780432 2.526662 1.473415 2.441672 3.922394 9 H 4.020466 3.486034 2.136971 1.079498 5.612910 10 C 4.218191 2.875137 2.469305 3.674889 3.441603 11 C 3.674891 2.469306 2.875137 4.218190 2.129736 12 H 4.657935 3.498533 2.187306 2.637394 5.012286 13 H 5.304638 3.962350 3.470604 4.573020 4.305032 14 H 4.573024 3.470606 3.962350 5.304637 2.493252 15 H 2.697377 2.769620 2.140325 1.079958 4.922338 16 H 1.079958 2.140326 2.769622 2.697378 3.717328 6 7 8 9 10 6 H 0.000000 7 C 2.702372 0.000000 8 C 4.663421 2.832442 0.000000 9 H 5.099875 4.663421 2.702370 0.000000 10 C 4.877840 2.438027 1.346752 4.044381 0.000000 11 C 4.044384 1.346754 2.438025 4.877838 1.458188 12 H 5.612910 3.922394 1.090033 2.437943 2.129733 13 H 5.936418 3.393160 2.133823 4.765439 1.088688 14 H 4.765443 2.133825 3.393158 5.936416 2.183698 15 H 3.719446 4.218647 3.451628 1.800070 4.599590 16 H 1.800070 3.451630 4.218648 3.719447 4.917821 11 12 13 14 15 11 C 0.000000 12 H 3.441601 0.000000 13 H 2.183699 2.493248 0.000000 14 H 1.088688 4.305029 2.457365 0.000000 15 H 4.917820 3.717326 5.559711 6.001195 0.000000 16 H 4.599592 4.922338 6.001196 5.559715 2.077418 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.750450 -1.470490 0.007872 2 6 0 -0.620403 -0.743725 0.000470 3 6 0 -0.620401 0.743727 -0.000481 4 6 0 -1.750445 1.470493 -0.007873 5 1 0 0.675028 -2.506117 -0.011788 6 1 0 -1.762437 -2.549921 0.008597 7 6 0 0.690581 -1.416210 -0.005973 8 6 0 0.690584 1.416207 0.005970 9 1 0 -1.762430 2.549925 -0.008576 10 6 0 1.848856 0.729082 0.004015 11 6 0 1.848856 -0.729084 -0.004017 12 1 0 0.675033 2.506114 0.011815 13 1 0 2.816147 1.228653 0.008242 14 1 0 2.816146 -1.228656 -0.008213 15 1 0 -2.740271 1.038617 -0.013966 16 1 0 -2.740275 -1.038612 0.013992 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179363 2.3558055 1.3601245 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6670588056 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\carbon_op+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872904865465E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 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 -0.000002333 -0.000006165 0.000001125 2 6 0.000004525 0.000006040 0.000000264 3 6 0.000003704 -0.000004183 -0.000000734 4 6 -0.000000651 0.000005073 0.000001672 5 1 0.000000380 -0.000001239 -0.000000670 6 1 -0.000000327 0.000000102 -0.000000829 7 6 -0.000005422 -0.000000234 0.000000905 8 6 -0.000004291 -0.000001669 -0.000000090 9 1 -0.000000242 -0.000000286 -0.000000250 10 6 0.000001974 0.000000593 0.000000724 11 6 0.000003779 0.000000843 0.000000473 12 1 0.000000504 0.000000987 -0.000000295 13 1 0.000000096 0.000000381 -0.000000750 14 1 0.000000291 -0.000000251 -0.000000287 15 1 -0.000000931 -0.000000175 -0.000000758 16 1 -0.000001055 0.000000185 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006165 RMS 0.000002246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006309 RMS 0.000001439 Search for a local minimum. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.29D-08 DEPred=-1.19D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.08D-02 DXMaxT set to 8.02D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00501 0.01073 0.01733 0.01853 Eigenvalues --- 0.01957 0.02084 0.02114 0.02639 0.02885 Eigenvalues --- 0.03048 0.03147 0.04370 0.15622 0.15922 Eigenvalues --- 0.15996 0.16001 0.16002 0.16004 0.16043 Eigenvalues --- 0.16064 0.20797 0.21993 0.22939 0.24422 Eigenvalues --- 0.24933 0.33408 0.33926 0.34147 0.34706 Eigenvalues --- 0.34866 0.34978 0.35079 0.35904 0.35980 Eigenvalues --- 0.36003 0.36037 0.37010 0.55072 0.55554 Eigenvalues --- 0.57040 0.68531 Eigenvalue 1 is 1.61D-05 Eigenvector: D5 D6 D7 D8 D10 1 0.38429 0.35658 0.35591 0.32821 -0.26032 D19 D9 D20 D12 D17 1 -0.25928 -0.23905 -0.23891 -0.23273 -0.23235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.65219611D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.16957 0.33769 -0.42171 -0.10636 0.02081 Iteration 1 RMS(Cart)= 0.00456459 RMS(Int)= 0.00000599 Iteration 2 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53903 -0.00001 0.00000 0.00000 0.00000 2.53902 R2 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R3 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R4 2.81088 0.00000 0.00002 -0.00001 0.00001 2.81089 R5 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R6 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R7 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R8 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R9 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R10 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R11 2.54500 0.00000 -0.00001 0.00000 -0.00001 2.54499 R12 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R13 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R14 2.75558 0.00000 0.00000 -0.00001 -0.00001 2.75557 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R16 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 A1 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A2 2.15866 0.00000 0.00000 0.00000 0.00000 2.15867 A3 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A4 2.14232 0.00000 -0.00002 0.00000 -0.00001 2.14231 A5 2.09611 0.00000 -0.00001 0.00000 0.00000 2.09611 A6 2.04475 0.00000 0.00003 0.00000 0.00001 2.04476 A7 2.14232 0.00000 -0.00002 0.00000 -0.00001 2.14231 A8 2.04475 0.00000 0.00002 0.00000 0.00001 2.04476 A9 2.09612 0.00000 0.00000 -0.00001 0.00000 2.09612 A10 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A11 2.15866 0.00000 0.00000 0.00000 0.00000 2.15867 A12 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A13 2.03050 0.00000 -0.00001 0.00000 -0.00001 2.03050 A14 2.13219 0.00000 0.00001 0.00000 0.00001 2.13219 A15 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A16 2.13219 0.00000 0.00001 0.00000 0.00001 2.13220 A17 2.03050 0.00000 -0.00002 0.00000 -0.00001 2.03050 A18 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A19 2.10622 0.00000 0.00001 0.00000 0.00000 2.10623 A20 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A21 2.04754 0.00000 -0.00001 0.00000 -0.00001 2.04754 A22 2.10622 0.00000 0.00001 0.00000 0.00000 2.10623 A23 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A24 2.04754 0.00000 -0.00001 0.00000 -0.00001 2.04754 D1 3.14155 0.00000 0.00006 -0.00004 0.00001 3.14156 D2 -0.00097 0.00000 0.00059 0.00000 0.00058 -0.00038 D3 -0.00035 0.00000 0.00021 0.00001 0.00023 -0.00013 D4 3.14031 0.00000 0.00074 0.00005 0.00079 3.14111 D5 -0.01227 0.00000 0.00693 0.00040 0.00733 -0.00494 D6 3.13021 0.00000 0.00642 0.00039 0.00681 3.13701 D7 3.13022 0.00000 0.00642 0.00036 0.00678 3.13700 D8 -0.01049 0.00000 0.00591 0.00035 0.00626 -0.00423 D9 0.00762 0.00000 -0.00432 -0.00024 -0.00456 0.00306 D10 -3.13329 0.00000 -0.00471 -0.00027 -0.00498 -3.13827 D11 -3.13484 0.00000 -0.00382 -0.00021 -0.00402 -3.13887 D12 0.00743 0.00000 -0.00421 -0.00023 -0.00444 0.00299 D13 3.14153 0.00000 0.00008 0.00000 0.00007 -3.14159 D14 -0.00034 0.00000 0.00024 -0.00002 0.00022 -0.00012 D15 -0.00097 0.00000 0.00060 0.00001 0.00061 -0.00037 D16 3.14035 0.00000 0.00077 -0.00001 0.00075 3.14110 D17 0.00743 0.00000 -0.00418 -0.00025 -0.00443 0.00300 D18 -3.13481 0.00000 -0.00380 -0.00024 -0.00404 -3.13885 D19 -3.13330 0.00000 -0.00467 -0.00026 -0.00494 -3.13824 D20 0.00764 0.00000 -0.00430 -0.00025 -0.00455 0.00309 D21 -0.00054 0.00000 0.00034 -0.00001 0.00033 -0.00020 D22 3.14097 0.00000 0.00040 0.00000 0.00040 3.14137 D23 -3.14142 0.00000 -0.00006 -0.00004 -0.00010 -3.14152 D24 0.00009 0.00000 -0.00001 -0.00003 -0.00003 0.00005 D25 -0.00054 0.00000 0.00032 0.00001 0.00033 -0.00021 D26 3.14099 0.00000 0.00036 0.00000 0.00036 3.14135 D27 -3.14145 0.00000 -0.00008 0.00000 -0.00008 -3.14153 D28 0.00009 0.00000 -0.00004 -0.00002 -0.00005 0.00003 D29 -0.00316 0.00000 0.00174 0.00013 0.00187 -0.00129 D30 3.13852 0.00000 0.00169 0.00012 0.00181 3.14033 D31 3.13849 0.00000 0.00170 0.00014 0.00184 3.14033 D32 -0.00302 0.00000 0.00165 0.00013 0.00178 -0.00124 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.015962 0.001800 NO RMS Displacement 0.004565 0.001200 NO Predicted change in Energy=-5.674975D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.747544 1.474553 -0.029816 2 6 0 0.618267 0.746681 -0.043233 3 6 0 0.619774 -0.739894 -0.094421 4 6 0 1.750451 -1.464484 -0.136602 5 1 0 -0.678921 2.506352 0.028492 6 1 0 1.758443 2.553363 0.007181 7 6 0 -0.693333 1.416967 -0.006190 8 6 0 -0.690395 -1.413982 -0.098115 9 1 0 1.763538 -2.543258 -0.173937 10 6 0 -1.849278 -0.728909 -0.060707 11 6 0 -1.850800 0.728532 -0.014151 12 1 0 -0.673710 -2.503323 -0.133178 13 1 0 -2.815964 -1.229658 -0.063763 14 1 0 -2.818544 1.226475 0.013497 15 1 0 2.739739 -1.031336 -0.136886 16 1 0 2.737771 1.044278 -0.054717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343593 0.000000 3 C 2.485923 1.487456 0.000000 4 C 2.940978 2.485922 1.343593 0.000000 5 H 2.637374 2.187301 3.498546 4.657966 0.000000 6 H 1.079499 2.136970 3.486033 4.020427 2.437911 7 C 2.441670 1.473415 2.526674 3.780456 1.090032 8 C 3.780455 2.526672 1.473415 2.441672 3.922394 9 H 4.020427 3.486033 2.136971 1.079499 5.612945 10 C 4.218213 2.875143 2.469306 3.674899 3.441599 11 C 3.674897 2.469305 2.875144 4.218214 2.129732 12 H 4.657966 3.498546 2.187301 2.637377 5.012285 13 H 5.304669 3.962358 3.470605 4.573029 4.305024 14 H 4.573027 3.470605 3.962358 5.304669 2.493250 15 H 2.697294 2.769613 2.140326 1.079957 4.922380 16 H 1.079957 2.140325 2.769613 2.697293 3.717307 6 7 8 9 10 6 H 0.000000 7 C 2.702366 0.000000 8 C 4.663445 2.832442 0.000000 9 H 5.099841 4.663447 2.702370 0.000000 10 C 4.877865 2.438024 1.346749 4.044394 0.000000 11 C 4.044391 1.346750 2.438023 4.877867 1.458185 12 H 5.612944 3.922395 1.090033 2.437916 2.129732 13 H 5.936453 3.393155 2.133822 4.765451 1.088688 14 H 4.765447 2.133822 3.393154 5.936455 2.183692 15 H 3.719376 4.218679 3.451629 1.800070 4.599602 16 H 1.800070 3.451627 4.218678 3.719376 4.917850 11 12 13 14 15 11 C 0.000000 12 H 3.441598 0.000000 13 H 2.183692 2.493249 0.000000 14 H 1.088688 4.305023 2.457349 0.000000 15 H 4.917850 3.717310 5.559723 6.001237 0.000000 16 H 4.599601 4.922381 6.001236 5.559721 2.077240 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.750466 -1.470486 0.003172 2 6 0 -0.620397 -0.743728 0.000199 3 6 0 -0.620398 0.743728 -0.000188 4 6 0 -1.750469 1.470484 -0.003177 5 1 0 0.675046 -2.506138 -0.004747 6 1 0 -1.762459 -2.549919 0.003457 7 6 0 0.690595 -1.416219 -0.002402 8 6 0 0.690594 1.416219 0.002411 9 1 0 -1.762464 2.549917 -0.003494 10 6 0 1.848864 0.729092 0.001619 11 6 0 1.848864 -0.729090 -0.001627 12 1 0 0.675045 2.506138 0.004771 13 1 0 2.816158 1.228671 0.003323 14 1 0 2.816159 -1.228669 -0.003346 15 1 0 -2.740307 1.038603 -0.005622 16 1 0 -2.740305 -1.038607 0.005613 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179814 2.3558027 1.3601090 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6671217335 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\carbon_op+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872904806450E-01 A.U. after 9 cycles NFock= 8 Conv=0.61D-08 -V/T= 1.0035 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 -0.000000489 -0.000002054 -0.000001085 2 6 0.000002787 0.000000787 0.000000227 3 6 0.000002954 -0.000000550 -0.000000309 4 6 -0.000000721 0.000002132 -0.000000222 5 1 -0.000000037 -0.000000109 -0.000000211 6 1 -0.000000003 -0.000000052 0.000000160 7 6 -0.000001599 0.000001509 0.000000474 8 6 -0.000001106 -0.000002644 -0.000000069 9 1 -0.000000103 0.000000055 0.000000791 10 6 -0.000000414 0.000000297 -0.000000124 11 6 -0.000000186 0.000000255 -0.000000235 12 1 0.000000058 0.000000364 -0.000000104 13 1 -0.000000012 -0.000000297 -0.000000218 14 1 -0.000000054 0.000000302 0.000000560 15 1 -0.000000648 -0.000000039 -0.000000352 16 1 -0.000000427 0.000000044 0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002954 RMS 0.000000965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002403 RMS 0.000000698 Search for a local minimum. Step number 17 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -5.90D-09 DEPred=-5.67D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.91D-02 DXMaxT set to 8.02D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00480 0.01050 0.01720 0.01845 Eigenvalues --- 0.01940 0.02079 0.02113 0.02568 0.02839 Eigenvalues --- 0.03094 0.03173 0.04358 0.15574 0.15895 Eigenvalues --- 0.15997 0.16001 0.16002 0.16004 0.16045 Eigenvalues --- 0.16062 0.20494 0.21978 0.22827 0.24424 Eigenvalues --- 0.24929 0.33449 0.33973 0.34120 0.34689 Eigenvalues --- 0.34869 0.34987 0.35069 0.35913 0.35979 Eigenvalues --- 0.35999 0.36037 0.37075 0.55275 0.55697 Eigenvalues --- 0.57146 0.68392 Eigenvalue 1 is 1.40D-05 Eigenvector: D5 D7 D6 D8 D19 1 0.38411 0.35656 0.35584 0.32829 -0.26014 D10 D20 D9 D17 D12 1 -0.25938 -0.23912 -0.23886 -0.23266 -0.23260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.64403166D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.13692 0.18022 -0.19747 -0.18236 0.06269 Iteration 1 RMS(Cart)= 0.00244163 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R2 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R3 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R4 2.81089 0.00000 0.00001 -0.00001 0.00000 2.81089 R5 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R6 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R7 2.78435 0.00000 0.00000 0.00001 0.00000 2.78435 R8 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R9 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R10 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R11 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R12 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R13 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R14 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R16 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 A1 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A2 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A3 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A4 2.14231 0.00000 -0.00001 0.00000 -0.00001 2.14230 A5 2.09611 0.00000 0.00000 0.00000 0.00000 2.09612 A6 2.04476 0.00000 0.00001 0.00000 0.00000 2.04476 A7 2.14231 0.00000 -0.00001 0.00000 -0.00001 2.14230 A8 2.04476 0.00000 0.00001 0.00000 0.00000 2.04476 A9 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A10 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A11 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A12 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A13 2.03050 0.00000 -0.00001 0.00000 0.00000 2.03050 A14 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A15 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A16 2.13220 0.00000 0.00000 0.00000 0.00000 2.13219 A17 2.03050 0.00000 -0.00001 0.00000 0.00000 2.03050 A18 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A19 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A20 2.12942 0.00000 0.00000 -0.00001 0.00000 2.12942 A21 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A22 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A23 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A24 2.04754 0.00000 -0.00001 0.00000 0.00000 2.04754 D1 3.14156 0.00000 0.00002 0.00001 0.00002 3.14159 D2 -0.00038 0.00000 0.00030 0.00001 0.00030 -0.00008 D3 -0.00013 0.00000 0.00010 0.00000 0.00010 -0.00003 D4 3.14111 0.00000 0.00038 0.00000 0.00038 3.14149 D5 -0.00494 0.00000 0.00383 0.00008 0.00392 -0.00103 D6 3.13701 0.00000 0.00354 0.00008 0.00362 3.14064 D7 3.13700 0.00000 0.00356 0.00008 0.00364 3.14064 D8 -0.00423 0.00000 0.00327 0.00008 0.00335 -0.00088 D9 0.00306 0.00000 -0.00237 -0.00006 -0.00243 0.00063 D10 -3.13827 0.00000 -0.00257 -0.00007 -0.00264 -3.14091 D11 -3.13887 0.00000 -0.00210 -0.00006 -0.00216 -3.14103 D12 0.00299 0.00000 -0.00231 -0.00007 -0.00237 0.00062 D13 -3.14159 0.00000 0.00002 -0.00003 -0.00001 -3.14159 D14 -0.00012 0.00000 0.00011 -0.00002 0.00009 -0.00002 D15 -0.00037 0.00000 0.00032 -0.00002 0.00029 -0.00007 D16 3.14110 0.00000 0.00041 -0.00002 0.00039 3.14150 D17 0.00300 0.00000 -0.00233 -0.00005 -0.00237 0.00063 D18 -3.13885 0.00000 -0.00211 -0.00005 -0.00216 -3.14101 D19 -3.13824 0.00000 -0.00261 -0.00005 -0.00266 -3.14090 D20 0.00309 0.00000 -0.00240 -0.00005 -0.00244 0.00065 D21 -0.00020 0.00000 0.00016 0.00001 0.00017 -0.00003 D22 3.14137 0.00000 0.00018 0.00001 0.00019 3.14155 D23 -3.14152 0.00000 -0.00005 0.00001 -0.00005 -3.14156 D24 0.00005 0.00000 -0.00003 0.00000 -0.00003 0.00002 D25 -0.00021 0.00000 0.00018 -0.00001 0.00017 -0.00004 D26 3.14135 0.00000 0.00019 0.00000 0.00019 3.14154 D27 -3.14153 0.00000 -0.00004 -0.00001 -0.00005 -3.14158 D28 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 D29 -0.00129 0.00000 0.00098 0.00003 0.00101 -0.00028 D30 3.14033 0.00000 0.00096 0.00003 0.00099 3.14132 D31 3.14033 0.00000 0.00097 0.00002 0.00099 3.14132 D32 -0.00124 0.00000 0.00095 0.00003 0.00098 -0.00026 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.008488 0.001800 NO RMS Displacement 0.002442 0.001200 NO Predicted change in Energy=-1.069565D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3436 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0795 -DE/DX = 0.0 ! ! R3 R(1,16) 1.08 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4875 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4734 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3436 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4734 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0795 -DE/DX = 0.0 ! ! R9 R(4,15) 1.08 -DE/DX = 0.0 ! ! R10 R(5,7) 1.09 -DE/DX = 0.0 ! ! R11 R(7,11) 1.3467 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3467 -DE/DX = 0.0 ! ! R13 R(8,12) 1.09 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4582 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0887 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.382 -DE/DX = 0.0 ! ! A2 A(2,1,16) 123.6824 -DE/DX = 0.0 ! ! A3 A(6,1,16) 112.9356 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.7454 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.0985 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.1561 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.7453 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.156 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.0986 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.382 -DE/DX = 0.0 ! ! A11 A(3,4,15) 123.6824 -DE/DX = 0.0 ! ! A12 A(9,4,15) 112.9355 -DE/DX = 0.0 ! ! A13 A(2,7,5) 116.3389 -DE/DX = 0.0 ! ! A14 A(2,7,11) 122.1657 -DE/DX = 0.0 ! ! A15 A(5,7,11) 121.4954 -DE/DX = 0.0 ! ! A16 A(3,8,10) 122.1658 -DE/DX = 0.0 ! ! A17 A(3,8,12) 116.3389 -DE/DX = 0.0 ! ! A18 A(10,8,12) 121.4953 -DE/DX = 0.0 ! ! A19 A(8,10,11) 120.6779 -DE/DX = 0.0 ! ! A20 A(8,10,13) 122.0069 -DE/DX = 0.0 ! ! A21 A(11,10,13) 117.3152 -DE/DX = 0.0 ! ! A22 A(7,11,10) 120.678 -DE/DX = 0.0 ! ! A23 A(7,11,14) 122.0069 -DE/DX = 0.0 ! ! A24 A(10,11,14) 117.3151 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9984 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -0.022 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -0.0074 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) 179.9723 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.2831 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 179.7376 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 179.7367 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -0.2426 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) 0.1753 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) -179.8096 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -179.8439 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) 0.1712 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -179.9996 -DE/DX = 0.0 ! ! D14 D(2,3,4,15) -0.0067 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0209 -DE/DX = 0.0 ! ! D16 D(8,3,4,15) 179.972 -DE/DX = 0.0 ! ! D17 D(2,3,8,10) 0.172 -DE/DX = 0.0 ! ! D18 D(2,3,8,12) -179.843 -DE/DX = 0.0 ! ! D19 D(4,3,8,10) -179.8079 -DE/DX = 0.0 ! ! D20 D(4,3,8,12) 0.1772 -DE/DX = 0.0 ! ! D21 D(2,7,11,10) -0.0115 -DE/DX = 0.0 ! ! D22 D(2,7,11,14) 179.987 -DE/DX = 0.0 ! ! D23 D(5,7,11,10) -179.9956 -DE/DX = 0.0 ! ! D24 D(5,7,11,14) 0.0029 -DE/DX = 0.0 ! ! D25 D(3,8,10,11) -0.0122 -DE/DX = 0.0 ! ! D26 D(3,8,10,13) 179.9862 -DE/DX = 0.0 ! ! D27 D(12,8,10,11) -179.9965 -DE/DX = 0.0 ! ! D28 D(12,8,10,13) 0.0019 -DE/DX = 0.0 ! ! D29 D(8,10,11,7) -0.0739 -DE/DX = 0.0 ! ! D30 D(8,10,11,14) 179.9276 -DE/DX = 0.0 ! ! D31 D(13,10,11,7) 179.9276 -DE/DX = 0.0 ! ! D32 D(13,10,11,14) -0.0709 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.747544 1.474553 -0.029816 2 6 0 0.618267 0.746681 -0.043233 3 6 0 0.619774 -0.739894 -0.094421 4 6 0 1.750451 -1.464484 -0.136602 5 1 0 -0.678921 2.506352 0.028492 6 1 0 1.758443 2.553363 0.007181 7 6 0 -0.693333 1.416967 -0.006190 8 6 0 -0.690395 -1.413982 -0.098115 9 1 0 1.763538 -2.543258 -0.173937 10 6 0 -1.849278 -0.728909 -0.060707 11 6 0 -1.850800 0.728532 -0.014151 12 1 0 -0.673710 -2.503323 -0.133178 13 1 0 -2.815964 -1.229658 -0.063763 14 1 0 -2.818544 1.226475 0.013497 15 1 0 2.739739 -1.031336 -0.136886 16 1 0 2.737771 1.044278 -0.054717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343593 0.000000 3 C 2.485923 1.487456 0.000000 4 C 2.940978 2.485922 1.343593 0.000000 5 H 2.637374 2.187301 3.498546 4.657966 0.000000 6 H 1.079499 2.136970 3.486033 4.020427 2.437911 7 C 2.441670 1.473415 2.526674 3.780456 1.090032 8 C 3.780455 2.526672 1.473415 2.441672 3.922394 9 H 4.020427 3.486033 2.136971 1.079499 5.612945 10 C 4.218213 2.875143 2.469306 3.674899 3.441599 11 C 3.674897 2.469305 2.875144 4.218214 2.129732 12 H 4.657966 3.498546 2.187301 2.637377 5.012285 13 H 5.304669 3.962358 3.470605 4.573029 4.305024 14 H 4.573027 3.470605 3.962358 5.304669 2.493250 15 H 2.697294 2.769613 2.140326 1.079957 4.922380 16 H 1.079957 2.140325 2.769613 2.697293 3.717307 6 7 8 9 10 6 H 0.000000 7 C 2.702366 0.000000 8 C 4.663445 2.832442 0.000000 9 H 5.099841 4.663447 2.702370 0.000000 10 C 4.877865 2.438024 1.346749 4.044394 0.000000 11 C 4.044391 1.346750 2.438023 4.877867 1.458185 12 H 5.612944 3.922395 1.090033 2.437916 2.129732 13 H 5.936453 3.393155 2.133822 4.765451 1.088688 14 H 4.765447 2.133822 3.393154 5.936455 2.183692 15 H 3.719376 4.218679 3.451629 1.800070 4.599602 16 H 1.800070 3.451627 4.218678 3.719376 4.917850 11 12 13 14 15 11 C 0.000000 12 H 3.441598 0.000000 13 H 2.183692 2.493249 0.000000 14 H 1.088688 4.305023 2.457349 0.000000 15 H 4.917850 3.717310 5.559723 6.001237 0.000000 16 H 4.599601 4.922381 6.001236 5.559721 2.077240 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.750466 -1.470486 0.003172 2 6 0 -0.620397 -0.743728 0.000199 3 6 0 -0.620398 0.743728 -0.000188 4 6 0 -1.750469 1.470484 -0.003177 5 1 0 0.675046 -2.506138 -0.004747 6 1 0 -1.762459 -2.549919 0.003457 7 6 0 0.690595 -1.416219 -0.002402 8 6 0 0.690594 1.416219 0.002411 9 1 0 -1.762464 2.549917 -0.003494 10 6 0 1.848864 0.729092 0.001619 11 6 0 1.848864 -0.729090 -0.001627 12 1 0 0.675045 2.506138 0.004771 13 1 0 2.816158 1.228671 0.003323 14 1 0 2.816159 -1.228669 -0.003346 15 1 0 -2.740307 1.038603 -0.005622 16 1 0 -2.740305 -1.038607 0.005613 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179814 2.3558027 1.3601090 ********************************************************************** 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 1 1 C 1S 0.18953 -0.33457 0.30695 0.34885 0.29555 2 1PX 0.08808 -0.06596 0.11074 0.03693 -0.10976 3 1PY 0.06204 -0.08584 0.00853 0.00932 -0.00963 4 1PZ -0.00022 0.00025 -0.00026 -0.00004 0.00019 5 2 C 1S 0.39200 -0.30081 0.30430 0.14478 -0.16613 6 1PX 0.05118 0.18270 0.00277 -0.16519 -0.24532 7 1PY 0.04422 -0.01645 -0.20405 -0.09606 -0.06975 8 1PZ -0.00003 -0.00024 0.00009 0.00056 0.00044 9 3 C 1S 0.39200 -0.30080 -0.30431 -0.14478 -0.16613 10 1PX 0.05118 0.18270 -0.00277 0.16519 -0.24532 11 1PY -0.04422 0.01645 -0.20405 -0.09606 0.06975 12 1PZ 0.00003 0.00024 0.00009 0.00056 -0.00045 13 4 C 1S 0.18953 -0.33457 -0.30695 -0.34885 0.29556 14 1PX 0.08808 -0.06596 -0.11074 -0.03693 -0.10976 15 1PY -0.06204 0.08584 0.00853 0.00932 0.00963 16 1PZ 0.00022 -0.00025 -0.00026 -0.00004 -0.00019 17 5 H 1S 0.10973 0.03187 0.17483 -0.11643 -0.08729 18 6 H 1S 0.06310 -0.11399 0.13960 0.15522 0.14323 19 7 C 1S 0.35014 0.13723 0.37812 -0.28293 -0.21153 20 1PX -0.00345 0.17979 -0.03911 -0.19295 0.15748 21 1PY 0.11790 0.05534 0.00093 -0.01403 -0.01200 22 1PZ 0.00027 -0.00002 0.00016 0.00021 -0.00005 23 8 C 1S 0.35014 0.13724 -0.37811 0.28293 -0.21153 24 1PX -0.00345 0.17979 0.03911 0.19295 0.15748 25 1PY -0.11790 -0.05534 0.00093 -0.01403 0.01200 26 1PZ -0.00027 0.00002 0.00016 0.00021 0.00004 27 9 H 1S 0.06310 -0.11399 -0.13960 -0.15522 0.14323 28 10 C 1S 0.33428 0.36962 -0.17345 0.28918 0.28444 29 1PX -0.11561 -0.02840 0.08439 -0.07219 0.19075 30 1PY -0.04673 -0.06062 -0.11961 0.18980 -0.12393 31 1PZ -0.00016 -0.00015 -0.00015 0.00040 -0.00022 32 11 C 1S 0.33428 0.36962 0.17346 -0.28918 0.28444 33 1PX -0.11561 -0.02840 -0.08439 0.07219 0.19075 34 1PY 0.04673 0.06063 -0.11961 0.18980 0.12393 35 1PZ 0.00016 0.00015 -0.00015 0.00039 0.00022 36 12 H 1S 0.10973 0.03187 -0.17483 0.11643 -0.08729 37 13 H 1S 0.09872 0.14314 -0.06984 0.14222 0.19345 38 14 H 1S 0.09872 0.14314 0.06984 -0.14222 0.19345 39 15 H 1S 0.06830 -0.14965 -0.09082 -0.13843 0.19991 40 16 H 1S 0.06830 -0.14965 0.09082 0.13843 0.19991 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 1 1 C 1S -0.17155 0.25638 -0.08905 -0.03320 -0.03288 2 1PX 0.05834 -0.21607 0.26023 -0.18566 0.26359 3 1PY 0.17951 -0.06772 0.09439 0.29041 0.24924 4 1PZ -0.00017 0.00071 -0.00080 0.00021 -0.00044 5 2 C 1S 0.22572 -0.19670 0.09983 -0.02533 0.21254 6 1PX -0.03482 -0.16371 -0.13656 -0.17010 -0.14839 7 1PY 0.30888 0.11170 -0.08514 0.25906 -0.08052 8 1PZ 0.00002 0.00070 0.00000 0.00004 0.00100 9 3 C 1S 0.22572 0.19670 0.09983 -0.02533 -0.21254 10 1PX -0.03482 0.16371 -0.13656 -0.17010 0.14839 11 1PY -0.30888 0.11170 0.08514 -0.25906 -0.08051 12 1PZ -0.00002 0.00070 0.00000 -0.00003 0.00100 13 4 C 1S -0.17155 -0.25638 -0.08905 -0.03320 0.03288 14 1PX 0.05834 0.21607 0.26023 -0.18566 -0.26359 15 1PY -0.17951 -0.06772 -0.09439 -0.29041 0.24924 16 1PZ 0.00018 0.00072 0.00080 -0.00020 -0.00045 17 5 H 1S -0.25025 -0.07866 0.18662 0.09022 -0.24463 18 6 H 1S -0.18708 0.16678 -0.10404 -0.19947 -0.19282 19 7 C 1S -0.27468 -0.14275 0.00849 0.07179 -0.17402 20 1PX -0.03763 0.28508 -0.06669 0.28397 0.02425 21 1PY 0.20850 0.01812 -0.28320 -0.09944 0.21996 22 1PZ 0.00033 -0.00012 -0.00049 -0.00068 0.00081 23 8 C 1S -0.27468 0.14275 0.00849 0.07179 0.17402 24 1PX -0.03763 -0.28508 -0.06669 0.28397 -0.02425 25 1PY -0.20850 0.01812 0.28320 0.09944 0.21996 26 1PZ -0.00033 -0.00012 0.00049 0.00068 0.00081 27 9 H 1S -0.18708 -0.16678 -0.10404 -0.19947 0.19282 28 10 C 1S 0.09115 -0.23902 0.02955 -0.02954 -0.18601 29 1PX 0.10723 -0.08586 0.35388 -0.11229 -0.14405 30 1PY -0.20440 -0.14436 0.13955 0.30650 -0.08102 31 1PZ -0.00036 -0.00040 0.00040 0.00073 -0.00010 32 11 C 1S 0.09115 0.23902 0.02955 -0.02954 0.18601 33 1PX 0.10723 0.08586 0.35387 -0.11229 0.14405 34 1PY 0.20439 -0.14436 -0.13955 -0.30650 -0.08102 35 1PZ 0.00036 -0.00040 -0.00041 -0.00072 -0.00011 36 12 H 1S -0.25025 0.07866 0.18662 0.09022 0.24463 37 13 H 1S 0.04313 -0.19636 0.26435 0.01026 -0.20805 38 14 H 1S 0.04313 0.19636 0.26435 0.01026 0.20805 39 15 H 1S -0.07727 -0.21247 -0.18370 0.17961 0.11030 40 16 H 1S -0.07727 0.21247 -0.18370 0.17961 -0.11030 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 1 1 C 1S 0.02313 0.02342 0.03964 -0.00044 0.02881 2 1PX -0.14705 0.33692 -0.17545 0.00257 0.13742 3 1PY -0.02949 0.12029 0.45638 -0.00313 -0.29349 4 1PZ 0.00076 -0.00092 0.00219 0.26509 0.00000 5 2 C 1S 0.04423 -0.05556 0.00971 -0.00060 0.06539 6 1PX 0.17412 -0.31506 -0.15116 0.00092 -0.01677 7 1PY 0.01938 -0.23686 0.04274 -0.00014 0.17649 8 1PZ 0.00019 0.00071 0.00320 0.41187 0.00032 9 3 C 1S -0.04423 -0.05556 -0.00972 0.00058 0.06539 10 1PX -0.17413 -0.31506 0.15116 -0.00092 -0.01677 11 1PY 0.01939 0.23686 0.04274 -0.00010 -0.17649 12 1PZ 0.00019 -0.00072 0.00320 0.41187 -0.00023 13 4 C 1S -0.02313 0.02342 -0.03964 0.00044 0.02881 14 1PX 0.14706 0.33692 0.17545 -0.00260 0.13742 15 1PY -0.02949 -0.12029 0.45638 -0.00318 0.29349 16 1PZ 0.00077 0.00092 0.00218 0.26509 0.00005 17 5 H 1S -0.29603 -0.06035 0.10468 0.00017 -0.16438 18 6 H 1S 0.02595 -0.08295 -0.30747 0.00213 0.23307 19 7 C 1S 0.06601 -0.02590 0.07048 -0.00031 -0.07025 20 1PX 0.03296 0.20802 0.10469 0.00042 0.19900 21 1PY 0.45477 0.05472 -0.10562 -0.00112 0.16508 22 1PZ 0.00140 0.00030 0.00169 0.36467 0.00030 23 8 C 1S -0.06601 -0.02590 -0.07048 0.00033 -0.07025 24 1PX -0.03296 0.20803 -0.10469 -0.00046 0.19900 25 1PY 0.45477 -0.05473 -0.10562 -0.00108 -0.16508 26 1PZ 0.00140 -0.00031 0.00168 0.36467 -0.00022 27 9 H 1S -0.02595 -0.08295 0.30746 -0.00218 0.23307 28 10 C 1S -0.02979 0.05117 0.06319 -0.00001 -0.01585 29 1PX 0.30936 -0.28029 0.13709 -0.00046 -0.01295 30 1PY 0.02599 -0.07378 0.01607 -0.00086 0.39485 31 1PZ 0.00079 -0.00040 0.00200 0.35647 0.00091 32 11 C 1S 0.02979 0.05117 -0.06319 0.00001 -0.01585 33 1PX -0.30936 -0.28028 -0.13709 0.00046 -0.01295 34 1PY 0.02599 0.07378 0.01607 -0.00077 -0.39485 35 1PZ 0.00079 0.00040 0.00201 0.35647 -0.00083 36 12 H 1S 0.29602 -0.06035 -0.10468 -0.00013 -0.16438 37 13 H 1S 0.19271 -0.18436 0.13433 -0.00019 0.12224 38 14 H 1S -0.19271 -0.18435 -0.13433 0.00016 0.12224 39 15 H 1S -0.09669 -0.18693 -0.24680 0.00227 -0.18451 40 16 H 1S 0.09669 -0.18693 0.24680 -0.00224 -0.18451 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 1 1 C 1S 0.03691 -0.02482 0.00017 -0.00010 0.00018 2 1PX 0.30503 0.02256 -0.00083 0.00077 0.00133 3 1PY -0.06928 -0.20296 0.00030 -0.00032 0.00032 4 1PZ -0.00152 -0.00117 -0.34865 0.35258 0.45571 5 2 C 1S -0.06393 0.02316 -0.00002 0.00013 -0.00010 6 1PX -0.29204 -0.12197 -0.00114 0.00033 0.00037 7 1PY 0.01289 0.37175 -0.00010 0.00155 -0.00014 8 1PZ -0.00017 -0.00120 -0.36023 0.34968 0.23239 9 3 C 1S 0.06393 0.02316 0.00001 0.00013 -0.00010 10 1PX 0.29204 -0.12196 0.00115 0.00033 0.00037 11 1PY 0.01289 -0.37175 -0.00008 -0.00155 0.00013 12 1PZ -0.00016 0.00119 -0.36022 -0.34969 -0.23239 13 4 C 1S -0.03691 -0.02482 -0.00017 -0.00010 0.00018 14 1PX -0.30503 0.02256 0.00084 0.00077 0.00134 15 1PY -0.06928 0.20296 0.00029 0.00031 -0.00033 16 1PZ -0.00152 0.00115 -0.34864 -0.35259 -0.45571 17 5 H 1S 0.02508 0.24152 -0.00007 0.00103 0.00014 18 6 H 1S 0.07535 0.16740 -0.00023 0.00037 -0.00010 19 7 C 1S -0.02342 -0.02986 -0.00020 -0.00014 -0.00006 20 1PX 0.34208 0.11533 0.00056 0.00081 -0.00021 21 1PY -0.04999 -0.29127 -0.00058 -0.00214 0.00061 22 1PZ -0.00153 -0.00227 0.22555 0.43020 -0.36637 23 8 C 1S 0.02342 -0.02986 0.00020 -0.00014 -0.00006 24 1PX -0.34208 0.11533 -0.00056 0.00081 -0.00020 25 1PY -0.04999 0.29127 -0.00059 0.00214 -0.00061 26 1PZ -0.00152 0.00227 0.22556 -0.43019 0.36637 27 9 H 1S -0.07535 0.16740 0.00022 0.00036 -0.00010 28 10 C 1S 0.02577 0.01980 -0.00008 -0.00003 -0.00002 29 1PX 0.29237 -0.06094 -0.00002 0.00008 -0.00010 30 1PY -0.00807 -0.28095 -0.00106 -0.00038 -0.00081 31 1PZ -0.00117 0.00019 0.44476 -0.26138 0.32264 32 11 C 1S -0.02577 0.01980 0.00008 -0.00003 -0.00002 33 1PX -0.29237 -0.06094 0.00003 0.00008 -0.00011 34 1PY -0.00807 0.28095 -0.00107 0.00038 0.00081 35 1PZ -0.00116 -0.00018 0.44475 0.26140 -0.32264 36 12 H 1S -0.02508 0.24152 0.00006 0.00103 0.00015 37 13 H 1S 0.23253 -0.14932 0.00012 -0.00051 0.00004 38 14 H 1S -0.23253 -0.14932 -0.00011 -0.00051 0.00003 39 15 H 1S 0.21116 -0.11551 -0.00011 -0.00019 -0.00002 40 16 H 1S -0.21116 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0.11275 0.03342 0.06904 -0.10069 35 1PZ 0.00030 0.00029 0.00006 0.00012 -0.00011 36 12 H 1S 0.24060 0.02314 0.35733 -0.26341 -0.31066 37 13 H 1S 0.33586 -0.30950 0.01569 0.05899 -0.21654 38 14 H 1S 0.33588 0.30950 0.01569 0.05899 0.21654 39 15 H 1S 0.08090 0.11750 0.14970 0.34662 -0.24099 40 16 H 1S 0.08090 -0.11750 0.14969 0.34661 0.24100 36 37 38 39 40 V V V V V Eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 1 1 C 1S 0.20607 0.06921 0.08291 0.38037 -0.39848 2 1PX -0.20724 -0.08771 0.11244 0.02676 0.15499 3 1PY -0.08694 -0.09536 -0.33596 -0.10355 -0.00295 4 1PZ 0.00055 0.00031 -0.00021 -0.00002 -0.00041 5 2 C 1S 0.09612 -0.03256 0.08516 -0.14634 0.00818 6 1PX 0.03172 -0.10864 -0.09602 0.10368 -0.20770 7 1PY -0.05696 -0.05356 0.23318 0.14375 -0.06725 8 1PZ -0.00015 0.00012 0.00015 -0.00039 0.00035 9 3 C 1S 0.09612 0.03257 -0.08516 -0.14634 -0.00818 10 1PX 0.03173 0.10864 0.09602 0.10368 0.20770 11 1PY 0.05696 -0.05355 0.23318 -0.14375 -0.06725 12 1PZ 0.00015 0.00012 0.00015 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1S 0.85387 39 15 H 1S 0.84180 40 16 H 1S 0.84180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.366009 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.366009 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849264 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843597 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 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 C 4.169428 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169428 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843597 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.138147 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.138147 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849264 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 13 14 15 16 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 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853872 0.000000 0.000000 0.000000 14 H 0.000000 0.853872 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.366009 2 C 0.062112 3 C 0.062112 4 C -0.366009 5 H 0.150736 6 H 0.156403 7 C -0.169428 8 C -0.169428 9 H 0.156403 10 C -0.138147 11 C -0.138147 12 H 0.150736 13 H 0.146128 14 H 0.146128 15 H 0.158205 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051401 2 C 0.062112 3 C 0.062112 4 C -0.051401 7 C -0.018692 8 C -0.018692 10 C 0.007981 11 C 0.007981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866671217335D+02 E-N=-3.231312548981D+02 KE=-2.480823895232D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086328 -1.081330 2 O -1.009417 -1.000127 3 O -0.986899 -0.982691 4 O -0.899553 -0.888582 5 O -0.832935 -0.832211 6 O -0.764128 -0.752325 7 O -0.716568 -0.712474 8 O -0.625624 -0.604290 9 O -0.602197 -0.556583 10 O -0.589331 -0.589827 11 O -0.524621 -0.505932 12 O -0.520457 -0.476455 13 O -0.503338 -0.506244 14 O -0.489487 -0.472687 15 O -0.483806 -0.468014 16 O -0.445084 -0.422618 17 O -0.423342 -0.419223 18 O -0.396354 -0.399900 19 O -0.394915 -0.395011 20 O -0.315701 -0.337596 21 V -0.025022 -0.291016 22 V 0.042000 -0.252205 23 V 0.042292 -0.247879 24 V 0.098302 -0.215645 25 V 0.143746 -0.196678 26 V 0.146436 -0.192306 27 V 0.157607 -0.207696 28 V 0.171053 -0.177256 29 V 0.192485 -0.180380 30 V 0.200485 -0.188857 31 V 0.201358 -0.206631 32 V 0.214877 -0.188860 33 V 0.217908 -0.200721 34 V 0.220573 -0.217471 35 V 0.222265 -0.214185 36 V 0.225200 -0.215835 37 V 0.227154 -0.182116 38 V 0.230282 -0.198173 39 V 0.231216 -0.221338 40 V 0.242844 -0.220054 Total kinetic energy from orbitals=-2.480823895232D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RPM6|ZDO|C8H8|RWZ15|20-Nov-2017|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,1.7475436828,1.4745527306,-0.02981615 08|C,0.618267431,0.7466810096,-0.043233265|C,0.6197736623,-0.739893554 3,-0.094420545|C,1.7504512556,-1.4644841799,-0.1366021176|H,-0.6789213 82,2.5063518372,0.0284915925|H,1.758443191,2.5533627949,0.0071812073|C ,-0.6933330863,1.41696691,-0.0061904933|C,-0.6903950911,-1.413981719,- 0.0981152826|H,1.763537987,-2.5432583419,-0.1739366337|C,-1.8492778688 ,-0.7289086199,-0.0607066962|C,-1.8508000527,0.7285324679,-0.014150636 9|H,-0.6737103664,-2.5033227254,-0.1331775602|H,-2.8159638945,-1.22965 7785,-0.0637627097|H,-2.8185444191,1.2264754863,0.0134970706|H,2.73973 91026,-1.0313358527,-0.1368859|H,2.7377712487,1.0442777115,-0.05471699 94||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=6.140e-009|RM SF=9.648e-007|Dipole=-0.0971064,-0.000141,0.0012245|PG=C01 [X(C8H8)]|| @ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 13:31:19 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\carbon_op+freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.7475436828,1.4745527306,-0.0298161508 C,0,0.618267431,0.7466810096,-0.043233265 C,0,0.6197736623,-0.7398935543,-0.094420545 C,0,1.7504512556,-1.4644841799,-0.1366021176 H,0,-0.678921382,2.5063518372,0.0284915925 H,0,1.758443191,2.5533627949,0.0071812073 C,0,-0.6933330863,1.41696691,-0.0061904933 C,0,-0.6903950911,-1.413981719,-0.0981152826 H,0,1.763537987,-2.5432583419,-0.1739366337 C,0,-1.8492778688,-0.7289086199,-0.0607066962 C,0,-1.8508000527,0.7285324679,-0.0141506369 H,0,-0.6737103664,-2.5033227254,-0.1331775602 H,0,-2.8159638945,-1.229657785,-0.0637627097 H,0,-2.8185444191,1.2264754863,0.0134970706 H,0,2.7397391026,-1.0313358527,-0.1368859 H,0,2.7377712487,1.0442777115,-0.0547169994 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3436 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0795 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.08 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4875 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4734 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3436 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4734 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0795 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.08 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.09 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.3467 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.3467 calculate D2E/DX2 analytically ! ! R13 R(8,12) 1.09 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4582 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0887 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.382 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 123.6824 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 112.9356 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.7454 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.0985 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.1561 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.7453 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 117.156 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.0986 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.382 calculate D2E/DX2 analytically ! ! A11 A(3,4,15) 123.6824 calculate D2E/DX2 analytically ! ! A12 A(9,4,15) 112.9355 calculate D2E/DX2 analytically ! ! A13 A(2,7,5) 116.3389 calculate D2E/DX2 analytically ! ! A14 A(2,7,11) 122.1657 calculate D2E/DX2 analytically ! ! A15 A(5,7,11) 121.4954 calculate D2E/DX2 analytically ! ! A16 A(3,8,10) 122.1658 calculate D2E/DX2 analytically ! ! A17 A(3,8,12) 116.3389 calculate D2E/DX2 analytically ! ! A18 A(10,8,12) 121.4953 calculate D2E/DX2 analytically ! ! A19 A(8,10,11) 120.6779 calculate D2E/DX2 analytically ! ! A20 A(8,10,13) 122.0069 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 117.3152 calculate D2E/DX2 analytically ! ! A22 A(7,11,10) 120.678 calculate D2E/DX2 analytically ! ! A23 A(7,11,14) 122.0069 calculate D2E/DX2 analytically ! ! A24 A(10,11,14) 117.3151 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 179.9984 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -0.022 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -0.0074 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) 179.9723 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.2831 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 179.7376 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 179.7367 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) -0.2426 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) 0.1753 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) -179.8096 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) -179.8439 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) 0.1712 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -179.9996 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,15) -0.0067 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,9) -0.0209 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,15) 179.972 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,10) 0.172 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,12) -179.843 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,10) -179.8079 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,12) 0.1772 calculate D2E/DX2 analytically ! ! D21 D(2,7,11,10) -0.0115 calculate D2E/DX2 analytically ! ! D22 D(2,7,11,14) 179.987 calculate D2E/DX2 analytically ! ! D23 D(5,7,11,10) -179.9956 calculate D2E/DX2 analytically ! ! D24 D(5,7,11,14) 0.0029 calculate D2E/DX2 analytically ! ! D25 D(3,8,10,11) -0.0122 calculate D2E/DX2 analytically ! ! D26 D(3,8,10,13) 179.9862 calculate D2E/DX2 analytically ! ! D27 D(12,8,10,11) -179.9965 calculate D2E/DX2 analytically ! ! D28 D(12,8,10,13) 0.0019 calculate D2E/DX2 analytically ! ! D29 D(8,10,11,7) -0.0739 calculate D2E/DX2 analytically ! ! D30 D(8,10,11,14) 179.9276 calculate D2E/DX2 analytically ! ! D31 D(13,10,11,7) 179.9276 calculate D2E/DX2 analytically ! ! D32 D(13,10,11,14) -0.0709 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.747544 1.474553 -0.029816 2 6 0 0.618267 0.746681 -0.043233 3 6 0 0.619774 -0.739894 -0.094421 4 6 0 1.750451 -1.464484 -0.136602 5 1 0 -0.678921 2.506352 0.028492 6 1 0 1.758443 2.553363 0.007181 7 6 0 -0.693333 1.416967 -0.006190 8 6 0 -0.690395 -1.413982 -0.098115 9 1 0 1.763538 -2.543258 -0.173937 10 6 0 -1.849278 -0.728909 -0.060707 11 6 0 -1.850800 0.728532 -0.014151 12 1 0 -0.673710 -2.503323 -0.133178 13 1 0 -2.815964 -1.229658 -0.063763 14 1 0 -2.818544 1.226475 0.013497 15 1 0 2.739739 -1.031336 -0.136886 16 1 0 2.737771 1.044278 -0.054717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343593 0.000000 3 C 2.485923 1.487456 0.000000 4 C 2.940978 2.485922 1.343593 0.000000 5 H 2.637374 2.187301 3.498546 4.657966 0.000000 6 H 1.079499 2.136970 3.486033 4.020427 2.437911 7 C 2.441670 1.473415 2.526674 3.780456 1.090032 8 C 3.780455 2.526672 1.473415 2.441672 3.922394 9 H 4.020427 3.486033 2.136971 1.079499 5.612945 10 C 4.218213 2.875143 2.469306 3.674899 3.441599 11 C 3.674897 2.469305 2.875144 4.218214 2.129732 12 H 4.657966 3.498546 2.187301 2.637377 5.012285 13 H 5.304669 3.962358 3.470605 4.573029 4.305024 14 H 4.573027 3.470605 3.962358 5.304669 2.493250 15 H 2.697294 2.769613 2.140326 1.079957 4.922380 16 H 1.079957 2.140325 2.769613 2.697293 3.717307 6 7 8 9 10 6 H 0.000000 7 C 2.702366 0.000000 8 C 4.663445 2.832442 0.000000 9 H 5.099841 4.663447 2.702370 0.000000 10 C 4.877865 2.438024 1.346749 4.044394 0.000000 11 C 4.044391 1.346750 2.438023 4.877867 1.458185 12 H 5.612944 3.922395 1.090033 2.437916 2.129732 13 H 5.936453 3.393155 2.133822 4.765451 1.088688 14 H 4.765447 2.133822 3.393154 5.936455 2.183692 15 H 3.719376 4.218679 3.451629 1.800070 4.599602 16 H 1.800070 3.451627 4.218678 3.719376 4.917850 11 12 13 14 15 11 C 0.000000 12 H 3.441598 0.000000 13 H 2.183692 2.493249 0.000000 14 H 1.088688 4.305023 2.457349 0.000000 15 H 4.917850 3.717310 5.559723 6.001237 0.000000 16 H 4.599601 4.922381 6.001236 5.559721 2.077240 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.750466 -1.470486 0.003172 2 6 0 -0.620397 -0.743728 0.000199 3 6 0 -0.620398 0.743728 -0.000188 4 6 0 -1.750469 1.470484 -0.003177 5 1 0 0.675046 -2.506138 -0.004747 6 1 0 -1.762459 -2.549919 0.003457 7 6 0 0.690595 -1.416219 -0.002402 8 6 0 0.690594 1.416219 0.002411 9 1 0 -1.762464 2.549917 -0.003494 10 6 0 1.848864 0.729092 0.001619 11 6 0 1.848864 -0.729090 -0.001627 12 1 0 0.675045 2.506138 0.004771 13 1 0 2.816158 1.228671 0.003323 14 1 0 2.816159 -1.228669 -0.003346 15 1 0 -2.740307 1.038603 -0.005622 16 1 0 -2.740305 -1.038607 0.005613 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179814 2.3558027 1.3601090 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.307900971777 -2.778816452990 0.005994452082 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 -1.172380483944 -1.405442009359 0.000376998994 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 -1.172382423180 1.405442997890 -0.000355261708 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 -3.307906186721 2.778812955276 -0.006003948766 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 17 - 17 1.275651160480 -4.735914143484 -0.008970035775 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 H6 Shell 6 S 6 bf 18 - 18 -3.330563995078 -4.818648545081 0.006533024454 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 1.305035364399 -2.676266287073 -0.004538813112 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 C8 Shell 8 SP 6 bf 23 - 26 1.305033615588 2.676266072529 0.004555776893 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 27 - 27 -3.330575075306 4.818645020094 -0.006603095737 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 28 - 31 3.493846672946 1.377783743391 0.003059847074 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 C11 Shell 11 SP 6 bf 32 - 35 3.493847289434 -1.377780256381 -0.003074837159 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.275649641679 4.735915176505 0.009016109749 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 5.321767864700 2.321852605780 0.006278674607 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 5.321768983769 -2.321847792255 -0.006322857693 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 H15 Shell 15 S 6 bf 39 - 39 -5.178430120318 1.962675482689 -0.010623968566 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -5.178425720403 -1.962682383946 0.010606863177 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6671217335 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\carbon_op+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872904806441E-01 A.U. after 2 cycles NFock= 1 Conv=0.87D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 1 1 C 1S 0.18953 -0.33457 0.30695 0.34885 0.29555 2 1PX 0.08808 -0.06596 0.11074 0.03693 -0.10976 3 1PY 0.06204 -0.08584 0.00853 0.00932 -0.00963 4 1PZ -0.00022 0.00025 -0.00026 -0.00004 0.00019 5 2 C 1S 0.39200 -0.30081 0.30430 0.14478 -0.16613 6 1PX 0.05118 0.18270 0.00277 -0.16519 -0.24532 7 1PY 0.04422 -0.01645 -0.20405 -0.09606 -0.06975 8 1PZ -0.00003 -0.00024 0.00009 0.00056 0.00044 9 3 C 1S 0.39200 -0.30080 -0.30431 -0.14478 -0.16613 10 1PX 0.05118 0.18270 -0.00277 0.16519 -0.24532 11 1PY -0.04422 0.01645 -0.20405 -0.09606 0.06975 12 1PZ 0.00003 0.00024 0.00009 0.00056 -0.00045 13 4 C 1S 0.18953 -0.33457 -0.30695 -0.34885 0.29556 14 1PX 0.08808 -0.06596 -0.11074 -0.03693 -0.10976 15 1PY -0.06204 0.08584 0.00853 0.00932 0.00963 16 1PZ 0.00022 -0.00025 -0.00026 -0.00004 -0.00019 17 5 H 1S 0.10973 0.03187 0.17483 -0.11643 -0.08729 18 6 H 1S 0.06310 -0.11399 0.13960 0.15522 0.14323 19 7 C 1S 0.35014 0.13723 0.37812 -0.28293 -0.21153 20 1PX -0.00345 0.17979 -0.03911 -0.19295 0.15748 21 1PY 0.11790 0.05534 0.00093 -0.01403 -0.01200 22 1PZ 0.00027 -0.00002 0.00016 0.00021 -0.00005 23 8 C 1S 0.35014 0.13724 -0.37811 0.28293 -0.21153 24 1PX -0.00345 0.17979 0.03911 0.19295 0.15748 25 1PY -0.11790 -0.05534 0.00093 -0.01403 0.01200 26 1PZ -0.00027 0.00002 0.00016 0.00021 0.00004 27 9 H 1S 0.06310 -0.11399 -0.13960 -0.15522 0.14323 28 10 C 1S 0.33428 0.36962 -0.17345 0.28918 0.28444 29 1PX -0.11561 -0.02840 0.08439 -0.07219 0.19075 30 1PY -0.04673 -0.06062 -0.11961 0.18980 -0.12393 31 1PZ -0.00016 -0.00015 -0.00015 0.00040 -0.00022 32 11 C 1S 0.33428 0.36962 0.17346 -0.28918 0.28444 33 1PX -0.11561 -0.02840 -0.08439 0.07219 0.19075 34 1PY 0.04673 0.06063 -0.11961 0.18980 0.12393 35 1PZ 0.00016 0.00015 -0.00015 0.00039 0.00022 36 12 H 1S 0.10973 0.03187 -0.17483 0.11643 -0.08729 37 13 H 1S 0.09872 0.14314 -0.06984 0.14222 0.19345 38 14 H 1S 0.09872 0.14314 0.06984 -0.14222 0.19345 39 15 H 1S 0.06830 -0.14965 -0.09082 -0.13843 0.19991 40 16 H 1S 0.06830 -0.14965 0.09082 0.13843 0.19991 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 1 1 C 1S -0.17155 0.25638 -0.08905 -0.03320 -0.03288 2 1PX 0.05834 -0.21607 0.26023 -0.18566 0.26359 3 1PY 0.17951 -0.06772 0.09439 0.29041 0.24924 4 1PZ -0.00017 0.00071 -0.00080 0.00021 -0.00044 5 2 C 1S 0.22572 -0.19670 0.09983 -0.02533 0.21254 6 1PX -0.03482 -0.16371 -0.13656 -0.17010 -0.14839 7 1PY 0.30888 0.11170 -0.08514 0.25906 -0.08052 8 1PZ 0.00002 0.00070 0.00000 0.00004 0.00100 9 3 C 1S 0.22572 0.19670 0.09983 -0.02533 -0.21254 10 1PX -0.03482 0.16371 -0.13656 -0.17010 0.14839 11 1PY -0.30888 0.11170 0.08514 -0.25906 -0.08051 12 1PZ -0.00002 0.00070 0.00000 -0.00003 0.00100 13 4 C 1S -0.17155 -0.25638 -0.08905 -0.03320 0.03288 14 1PX 0.05834 0.21607 0.26023 -0.18566 -0.26359 15 1PY -0.17951 -0.06772 -0.09439 -0.29041 0.24924 16 1PZ 0.00018 0.00072 0.00080 -0.00020 -0.00045 17 5 H 1S -0.25025 -0.07866 0.18662 0.09022 -0.24463 18 6 H 1S -0.18708 0.16678 -0.10404 -0.19947 -0.19282 19 7 C 1S -0.27468 -0.14275 0.00849 0.07179 -0.17402 20 1PX -0.03763 0.28508 -0.06669 0.28397 0.02425 21 1PY 0.20850 0.01812 -0.28320 -0.09944 0.21996 22 1PZ 0.00033 -0.00012 -0.00049 -0.00068 0.00081 23 8 C 1S -0.27468 0.14275 0.00849 0.07179 0.17402 24 1PX -0.03763 -0.28508 -0.06669 0.28397 -0.02425 25 1PY -0.20850 0.01812 0.28320 0.09944 0.21996 26 1PZ -0.00033 -0.00012 0.00049 0.00068 0.00081 27 9 H 1S -0.18708 -0.16678 -0.10404 -0.19947 0.19282 28 10 C 1S 0.09115 -0.23902 0.02955 -0.02954 -0.18601 29 1PX 0.10723 -0.08586 0.35388 -0.11229 -0.14405 30 1PY -0.20440 -0.14436 0.13955 0.30650 -0.08102 31 1PZ -0.00036 -0.00040 0.00040 0.00073 -0.00010 32 11 C 1S 0.09115 0.23902 0.02955 -0.02954 0.18601 33 1PX 0.10723 0.08586 0.35387 -0.11229 0.14405 34 1PY 0.20439 -0.14436 -0.13955 -0.30650 -0.08102 35 1PZ 0.00036 -0.00040 -0.00041 -0.00072 -0.00011 36 12 H 1S -0.25025 0.07866 0.18662 0.09022 0.24463 37 13 H 1S 0.04313 -0.19636 0.26435 0.01026 -0.20805 38 14 H 1S 0.04313 0.19636 0.26435 0.01026 0.20805 39 15 H 1S -0.07727 -0.21247 -0.18370 0.17961 0.11030 40 16 H 1S -0.07727 0.21247 -0.18370 0.17961 -0.11030 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 1 1 C 1S 0.02313 0.02342 0.03964 -0.00044 0.02881 2 1PX -0.14705 0.33692 -0.17545 0.00257 0.13742 3 1PY -0.02949 0.12029 0.45638 -0.00313 -0.29349 4 1PZ 0.00076 -0.00092 0.00219 0.26509 0.00000 5 2 C 1S 0.04423 -0.05556 0.00971 -0.00060 0.06539 6 1PX 0.17412 -0.31506 -0.15116 0.00092 -0.01677 7 1PY 0.01938 -0.23686 0.04274 -0.00014 0.17649 8 1PZ 0.00019 0.00071 0.00320 0.41187 0.00032 9 3 C 1S -0.04423 -0.05556 -0.00972 0.00058 0.06539 10 1PX -0.17413 -0.31506 0.15116 -0.00092 -0.01677 11 1PY 0.01939 0.23686 0.04274 -0.00010 -0.17649 12 1PZ 0.00019 -0.00072 0.00320 0.41187 -0.00023 13 4 C 1S -0.02313 0.02342 -0.03964 0.00044 0.02881 14 1PX 0.14706 0.33692 0.17545 -0.00260 0.13742 15 1PY -0.02949 -0.12029 0.45638 -0.00318 0.29349 16 1PZ 0.00077 0.00092 0.00218 0.26509 0.00005 17 5 H 1S -0.29603 -0.06035 0.10468 0.00017 -0.16438 18 6 H 1S 0.02595 -0.08295 -0.30747 0.00213 0.23307 19 7 C 1S 0.06601 -0.02590 0.07048 -0.00031 -0.07025 20 1PX 0.03296 0.20802 0.10469 0.00042 0.19900 21 1PY 0.45477 0.05472 -0.10562 -0.00112 0.16508 22 1PZ 0.00140 0.00030 0.00169 0.36467 0.00030 23 8 C 1S -0.06601 -0.02590 -0.07048 0.00033 -0.07025 24 1PX -0.03296 0.20803 -0.10469 -0.00046 0.19900 25 1PY 0.45477 -0.05473 -0.10562 -0.00108 -0.16508 26 1PZ 0.00140 -0.00031 0.00168 0.36467 -0.00022 27 9 H 1S -0.02595 -0.08295 0.30746 -0.00218 0.23307 28 10 C 1S -0.02979 0.05117 0.06319 -0.00001 -0.01585 29 1PX 0.30936 -0.28029 0.13709 -0.00046 -0.01295 30 1PY 0.02599 -0.07378 0.01607 -0.00086 0.39485 31 1PZ 0.00079 -0.00040 0.00200 0.35647 0.00091 32 11 C 1S 0.02979 0.05117 -0.06319 0.00001 -0.01585 33 1PX -0.30936 -0.28028 -0.13709 0.00046 -0.01295 34 1PY 0.02599 0.07378 0.01607 -0.00077 -0.39485 35 1PZ 0.00079 0.00040 0.00201 0.35647 -0.00083 36 12 H 1S 0.29602 -0.06035 -0.10468 -0.00013 -0.16438 37 13 H 1S 0.19271 -0.18436 0.13433 -0.00019 0.12224 38 14 H 1S -0.19271 -0.18435 -0.13433 0.00016 0.12224 39 15 H 1S -0.09669 -0.18693 -0.24680 0.00227 -0.18451 40 16 H 1S 0.09669 -0.18693 0.24680 -0.00224 -0.18451 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 1 1 C 1S 0.03691 -0.02482 0.00017 -0.00010 0.00018 2 1PX 0.30503 0.02256 -0.00083 0.00077 0.00133 3 1PY -0.06928 -0.20296 0.00030 -0.00032 0.00032 4 1PZ -0.00152 -0.00117 -0.34865 0.35258 0.45571 5 2 C 1S -0.06393 0.02316 -0.00002 0.00013 -0.00010 6 1PX -0.29204 -0.12197 -0.00114 0.00033 0.00037 7 1PY 0.01289 0.37175 -0.00010 0.00155 -0.00014 8 1PZ -0.00017 -0.00120 -0.36023 0.34968 0.23239 9 3 C 1S 0.06393 0.02316 0.00001 0.00013 -0.00010 10 1PX 0.29204 -0.12196 0.00115 0.00033 0.00037 11 1PY 0.01289 -0.37175 -0.00008 -0.00155 0.00013 12 1PZ -0.00016 0.00119 -0.36022 -0.34969 -0.23239 13 4 C 1S -0.03691 -0.02482 -0.00017 -0.00010 0.00018 14 1PX -0.30503 0.02256 0.00084 0.00077 0.00134 15 1PY -0.06928 0.20296 0.00029 0.00031 -0.00033 16 1PZ -0.00152 0.00115 -0.34864 -0.35259 -0.45571 17 5 H 1S 0.02508 0.24152 -0.00007 0.00103 0.00014 18 6 H 1S 0.07535 0.16740 -0.00023 0.00037 -0.00010 19 7 C 1S -0.02342 -0.02986 -0.00020 -0.00014 -0.00006 20 1PX 0.34208 0.11533 0.00056 0.00081 -0.00021 21 1PY -0.04999 -0.29127 -0.00058 -0.00214 0.00061 22 1PZ -0.00153 -0.00227 0.22555 0.43020 -0.36637 23 8 C 1S 0.02342 -0.02986 0.00020 -0.00014 -0.00006 24 1PX -0.34208 0.11533 -0.00056 0.00081 -0.00020 25 1PY -0.04999 0.29127 -0.00059 0.00214 -0.00061 26 1PZ -0.00152 0.00227 0.22556 -0.43019 0.36637 27 9 H 1S -0.07535 0.16740 0.00022 0.00036 -0.00010 28 10 C 1S 0.02577 0.01980 -0.00008 -0.00003 -0.00002 29 1PX 0.29237 -0.06094 -0.00002 0.00008 -0.00010 30 1PY -0.00807 -0.28095 -0.00106 -0.00038 -0.00081 31 1PZ -0.00117 0.00019 0.44476 -0.26138 0.32264 32 11 C 1S -0.02577 0.01980 0.00008 -0.00003 -0.00002 33 1PX -0.29237 -0.06094 0.00003 0.00008 -0.00011 34 1PY -0.00807 0.28095 -0.00107 0.00038 0.00081 35 1PZ -0.00116 -0.00018 0.44475 0.26140 -0.32264 36 12 H 1S -0.02508 0.24152 0.00006 0.00103 0.00015 37 13 H 1S 0.23253 -0.14932 0.00012 -0.00051 0.00004 38 14 H 1S -0.23253 -0.14932 -0.00011 -0.00051 0.00003 39 15 H 1S 0.21116 -0.11551 -0.00011 -0.00019 -0.00002 40 16 H 1S -0.21116 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0.30883 -0.18290 15 1PY -0.15050 -0.15908 0.31132 0.23102 -0.19498 16 1PZ 0.00053 0.00083 -0.00022 0.00073 -0.00044 17 5 H 1S 0.24059 -0.02314 0.35732 -0.26341 0.31067 18 6 H 1S 0.05271 -0.06952 -0.24821 -0.19813 -0.21132 19 7 C 1S -0.18047 0.12860 -0.09892 0.24164 -0.24897 20 1PX -0.04120 0.18370 0.09763 -0.03300 -0.07291 21 1PY 0.10583 0.07669 0.31517 -0.10429 0.15764 22 1PZ 0.00043 0.00001 0.00054 -0.00018 0.00040 23 8 C 1S -0.18049 -0.12860 -0.09893 0.24164 0.24897 24 1PX -0.04122 -0.18371 0.09763 -0.03301 0.07291 25 1PY -0.10582 0.07669 -0.31518 0.10429 0.15763 26 1PZ -0.00043 0.00001 -0.00054 0.00018 0.00040 27 9 H 1S 0.05271 0.06952 -0.24821 -0.19814 0.21131 28 10 C 1S -0.12847 0.30603 -0.08775 -0.07222 0.08817 29 1PX -0.24495 0.04469 0.07046 0.02757 0.25971 30 1PY -0.06880 0.11275 -0.03341 -0.06904 -0.10069 31 1PZ -0.00029 0.00029 -0.00006 -0.00012 -0.00011 32 11 C 1S -0.12850 -0.30603 -0.08775 -0.07222 -0.08818 33 1PX -0.24494 -0.04469 0.07046 0.02757 -0.25971 34 1PY 0.06881 0.11275 0.03342 0.06904 -0.10069 35 1PZ 0.00030 0.00029 0.00006 0.00012 -0.00011 36 12 H 1S 0.24060 0.02314 0.35733 -0.26341 -0.31066 37 13 H 1S 0.33586 -0.30950 0.01569 0.05899 -0.21654 38 14 H 1S 0.33588 0.30950 0.01569 0.05899 0.21654 39 15 H 1S 0.08090 0.11750 0.14970 0.34662 -0.24099 40 16 H 1S 0.08090 -0.11750 0.14969 0.34661 0.24100 36 37 38 39 40 V V V V V Eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 1 1 C 1S 0.20606 0.06921 0.08291 0.38037 -0.39848 2 1PX -0.20724 -0.08771 0.11244 0.02676 0.15499 3 1PY -0.08694 -0.09536 -0.33596 -0.10355 -0.00295 4 1PZ 0.00055 0.00031 -0.00021 -0.00002 -0.00041 5 2 C 1S 0.09612 -0.03256 0.08516 -0.14634 0.00818 6 1PX 0.03172 -0.10864 -0.09602 0.10368 -0.20770 7 1PY -0.05696 -0.05356 0.23318 0.14375 -0.06725 8 1PZ -0.00015 0.00012 0.00015 -0.00039 0.00035 9 3 C 1S 0.09612 0.03257 -0.08516 -0.14634 -0.00818 10 1PX 0.03173 0.10864 0.09602 0.10368 0.20770 11 1PY 0.05696 -0.05356 0.23318 -0.14375 -0.06725 12 1PZ 0.00015 0.00012 0.00015 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1S 0.85387 39 15 H 1S 0.84180 40 16 H 1S 0.84180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.366009 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.366009 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849264 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843597 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 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 C 4.169428 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169428 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843597 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.138147 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.138147 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849264 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 13 14 15 16 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 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853872 0.000000 0.000000 0.000000 14 H 0.000000 0.853872 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.366009 2 C 0.062112 3 C 0.062112 4 C -0.366009 5 H 0.150736 6 H 0.156403 7 C -0.169428 8 C -0.169428 9 H 0.156403 10 C -0.138147 11 C -0.138147 12 H 0.150736 13 H 0.146128 14 H 0.146128 15 H 0.158205 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051401 2 C 0.062112 3 C 0.062112 4 C -0.051401 7 C -0.018692 8 C -0.018692 10 C 0.007981 11 C 0.007981 APT charges: 1 1 C -0.463326 2 C 0.072238 3 C 0.072239 4 C -0.463326 5 H 0.172882 6 H 0.221132 7 C -0.193723 8 C -0.193723 9 H 0.221132 10 C -0.153134 11 C -0.153135 12 H 0.172882 13 H 0.178364 14 H 0.178364 15 H 0.165544 16 H 0.165543 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.076650 2 C 0.072238 3 C 0.072239 4 C -0.076650 7 C -0.020841 8 C -0.020841 10 C 0.025230 11 C 0.025229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866671217335D+02 E-N=-3.231312549021D+02 KE=-2.480823894950D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086328 -1.081330 2 O -1.009417 -1.000127 3 O -0.986899 -0.982691 4 O -0.899553 -0.888582 5 O -0.832935 -0.832211 6 O -0.764128 -0.752325 7 O -0.716568 -0.712474 8 O -0.625624 -0.604290 9 O -0.602197 -0.556583 10 O -0.589331 -0.589827 11 O -0.524621 -0.505932 12 O -0.520457 -0.476455 13 O -0.503338 -0.506244 14 O -0.489487 -0.472687 15 O -0.483806 -0.468014 16 O -0.445084 -0.422618 17 O -0.423342 -0.419223 18 O -0.396354 -0.399900 19 O -0.394915 -0.395011 20 O -0.315701 -0.337596 21 V -0.025022 -0.291016 22 V 0.042000 -0.252205 23 V 0.042292 -0.247879 24 V 0.098302 -0.215645 25 V 0.143746 -0.196678 26 V 0.146436 -0.192306 27 V 0.157607 -0.207696 28 V 0.171053 -0.177256 29 V 0.192485 -0.180380 30 V 0.200485 -0.188857 31 V 0.201358 -0.206631 32 V 0.214877 -0.188860 33 V 0.217908 -0.200721 34 V 0.220573 -0.217471 35 V 0.222265 -0.214185 36 V 0.225200 -0.215835 37 V 0.227154 -0.182116 38 V 0.230282 -0.198173 39 V 0.231216 -0.221338 40 V 0.242844 -0.220054 Total kinetic energy from orbitals=-2.480823894950D+01 Exact polarizability: 107.319 0.000 101.901 0.000 -0.062 13.024 Approx polarizability: 84.768 0.000 65.482 0.000 -0.019 8.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.9663 -0.1887 -0.0062 0.4075 1.9976 2.1556 Low frequencies --- 5.7748 194.4225 337.1253 Diagonal vibrational polarizability: 2.6928118 2.6604757 10.8005526 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 5.7736 194.4225 337.1253 Red. masses -- 3.1294 3.1731 2.5156 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8177 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 5 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 -0.03 0.00 6 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 7 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 -0.03 0.00 8 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 0.03 0.00 9 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 10 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 11 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 12 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 0.03 0.00 13 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 14 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 0.01 0.00 15 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 16 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 0.49 0.00 4 5 6 A A A Frequencies -- 386.2922 410.9404 419.8464 Red. masses -- 2.0942 2.2754 2.9206 Frc consts -- 0.1841 0.2264 0.3033 IR Inten -- 0.0000 9.3229 2.1031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 2 6 0.00 0.00 0.10 0.00 0.00 0.20 0.02 0.19 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 -0.02 0.19 0.00 4 6 0.00 0.00 0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 5 1 0.00 0.00 0.10 0.00 0.00 -0.45 -0.22 0.02 0.01 6 1 0.00 0.00 0.13 0.00 0.00 -0.47 0.47 -0.05 0.01 7 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 8 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.07 0.02 0.00 9 1 0.00 0.00 -0.13 0.00 0.00 -0.47 -0.47 -0.05 0.01 10 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 11 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 12 1 0.00 0.00 -0.10 0.00 0.00 -0.45 0.22 0.02 0.01 13 1 0.00 0.00 0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 14 1 0.00 0.00 -0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 15 1 0.00 0.00 0.30 0.00 -0.01 0.13 -0.06 -0.32 0.00 16 1 0.00 0.00 -0.30 0.00 -0.01 0.13 0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5265 553.9545 576.4561 Red. masses -- 4.7287 6.8543 1.0732 Frc consts -- 0.6247 1.2393 0.2101 IR Inten -- 0.4055 0.8629 12.3117 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.01 2 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 0.05 3 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 0.05 4 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 -0.01 5 1 0.08 -0.11 -0.01 0.04 0.33 0.00 0.00 0.00 -0.25 6 1 -0.13 0.18 -0.01 -0.16 -0.02 0.00 0.00 0.00 0.43 7 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 -0.02 8 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 -0.02 9 1 0.13 0.18 -0.01 -0.16 0.02 -0.01 0.00 0.00 0.43 10 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 0.01 11 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 0.01 12 1 -0.08 -0.11 -0.01 0.04 -0.33 0.00 0.00 0.00 -0.25 13 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 -0.11 14 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 -0.11 15 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 -0.48 16 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 -0.48 10 11 12 A A A Frequencies -- 594.9868 707.7355 805.4826 Red. masses -- 1.1189 2.6660 1.2631 Frc consts -- 0.2334 0.7868 0.4829 IR Inten -- 0.0001 0.0001 73.0234 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 3 6 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 6 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 7 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.07 8 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 9 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 10 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 11 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 12 1 0.00 0.00 -0.20 0.00 0.00 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 14 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.60 15 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 16 1 0.00 0.00 0.48 0.00 0.00 0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.6047 836.6639 895.7796 Red. masses -- 5.9953 3.4510 1.5249 Frc consts -- 2.3613 1.4233 0.7209 IR Inten -- 1.9355 0.7518 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 2 6 0.13 -0.01 0.00 0.05 0.16 0.00 0.00 0.00 0.08 3 6 -0.13 -0.01 0.00 0.05 -0.16 0.00 0.00 0.00 -0.08 4 6 -0.15 0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 5 1 0.09 -0.21 0.01 -0.26 0.15 0.00 0.00 0.00 0.56 6 1 0.02 0.06 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 7 6 -0.07 -0.23 0.00 -0.12 0.16 0.00 0.00 0.00 -0.10 8 6 0.07 -0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 0.10 9 1 -0.02 0.06 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 10 6 0.31 0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 0.08 11 6 -0.31 0.17 0.00 -0.06 0.02 0.00 0.00 0.00 -0.08 12 1 -0.09 -0.21 0.01 -0.26 -0.15 0.00 0.00 0.00 -0.56 13 1 0.34 0.05 0.01 -0.14 0.11 0.00 0.00 0.00 -0.39 14 1 -0.34 0.05 0.01 -0.14 -0.11 0.00 0.00 0.00 0.39 15 1 -0.22 0.23 0.00 0.03 0.11 0.00 0.00 0.00 0.10 16 1 0.22 0.23 0.00 0.03 -0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.4892 954.1785 958.9127 Red. masses -- 1.5681 1.5647 1.4495 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9328 2.6768 0.0357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 2 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 3 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 4 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 5 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 6 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 7 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 8 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 9 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 10 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 11 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 12 1 0.05 0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 13 1 0.08 -0.05 0.00 -0.08 0.17 0.00 0.00 0.00 -0.42 14 1 0.08 0.05 0.00 0.08 0.17 0.00 0.00 0.00 -0.42 15 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 16 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7642 1029.2106 1036.7991 Red. masses -- 1.6672 1.3926 1.3614 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0006 187.9459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 2 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 3 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.04 4 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.12 5 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 6 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 7 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.01 8 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.01 9 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 -0.49 10 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 11 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 12 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 -0.07 13 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 0.01 14 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 0.01 15 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 -0.49 16 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1392 1163.6183 1194.5558 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3482 16.1379 3.3854 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.00 0.06 0.00 -0.01 0.01 0.00 2 6 -0.01 0.03 0.00 0.06 -0.08 0.00 0.02 -0.04 0.00 3 6 -0.01 -0.03 0.00 -0.06 -0.08 0.00 0.02 0.04 0.00 4 6 0.01 0.02 0.00 0.00 0.06 0.00 -0.01 -0.01 0.00 5 1 -0.58 -0.06 0.00 0.31 0.05 0.00 0.30 -0.01 0.00 6 1 -0.07 -0.01 0.00 0.23 0.03 0.00 0.04 0.00 0.00 7 6 -0.03 -0.06 0.00 0.00 0.07 0.00 -0.02 0.00 0.00 8 6 -0.03 0.06 0.00 0.00 0.07 0.00 -0.02 0.00 0.00 9 1 -0.07 0.01 0.00 -0.23 0.03 0.00 0.04 0.00 0.00 10 6 0.09 0.16 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.09 -0.16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 12 1 -0.58 0.06 0.00 -0.31 0.05 0.00 0.30 0.01 0.00 13 1 -0.03 0.34 0.00 0.26 -0.50 0.00 -0.29 0.56 0.00 14 1 -0.03 -0.34 0.00 -0.26 -0.50 0.00 -0.29 -0.56 0.00 15 1 0.03 -0.04 0.00 0.04 -0.08 0.00 -0.02 0.04 0.00 16 1 0.03 0.04 0.00 -0.04 -0.08 0.00 -0.02 -0.04 0.00 25 26 27 A A A Frequencies -- 1268.0720 1314.9776 1330.1139 Red. masses -- 1.3564 1.2501 1.1721 Frc consts -- 1.2850 1.2736 1.2217 IR Inten -- 0.0114 7.4001 33.1743 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 2 6 -0.07 0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 3 6 0.07 0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 4 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 5 1 0.67 -0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 6 1 -0.14 -0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 7 6 0.01 -0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 8 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 9 1 0.14 -0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 10 6 0.00 -0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 11 6 0.00 -0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 12 1 -0.67 -0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 13 1 0.00 -0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 14 1 0.00 -0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 15 1 -0.04 0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 16 1 0.04 0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.6461 1378.1322 1414.9252 Red. masses -- 1.5154 1.7720 6.0125 Frc consts -- 1.6385 1.9829 7.0921 IR Inten -- 2.0687 4.0721 23.3428 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 2 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 3 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 4 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 5 1 0.20 0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 6 1 -0.34 0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 7 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 8 6 0.08 0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 9 1 0.34 0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 10 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 11 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 12 1 -0.20 0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 13 1 -0.15 0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 14 1 0.15 0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 15 1 0.15 -0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 16 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 31 32 33 A A A Frequencies -- 1715.7607 1748.5724 1748.6544 Red. masses -- 10.1087 9.7326 9.4672 Frc consts -- 17.5331 17.5326 17.0561 IR Inten -- 0.3035 1.3473 0.8829 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.00 -0.31 -0.21 0.00 0.28 0.17 0.00 2 6 -0.14 -0.08 0.00 0.36 0.30 0.00 -0.32 -0.18 0.00 3 6 -0.14 0.08 0.00 0.36 -0.31 0.00 0.32 -0.18 0.00 4 6 0.07 -0.06 0.00 -0.31 0.21 0.00 -0.28 0.17 0.00 5 1 -0.04 0.16 0.00 0.11 0.07 0.00 -0.04 -0.11 0.00 6 1 0.01 0.06 0.00 -0.02 -0.19 0.00 -0.03 0.17 0.00 7 6 0.40 0.18 0.00 0.07 0.07 0.00 -0.22 -0.11 0.00 8 6 0.40 -0.18 0.00 0.08 -0.07 0.00 0.22 -0.11 0.00 9 1 0.01 -0.06 0.00 -0.02 0.19 0.00 0.03 0.17 0.00 10 6 -0.31 0.30 0.00 -0.11 0.11 0.00 -0.25 0.14 0.00 11 6 -0.31 -0.30 0.00 -0.11 -0.11 0.00 0.25 0.14 0.00 12 1 -0.04 -0.16 0.00 0.11 -0.07 0.00 0.04 -0.11 0.00 13 1 -0.22 0.05 0.00 -0.08 0.00 0.00 -0.04 -0.19 0.00 14 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 0.04 -0.19 0.00 15 1 0.03 0.01 0.00 -0.18 -0.09 0.00 -0.16 -0.09 0.00 16 1 0.03 -0.01 0.00 -0.18 0.09 0.00 0.16 -0.09 0.00 34 35 36 A A A Frequencies -- 1766.0129 2726.9566 2727.0283 Red. masses -- 9.7945 1.0956 1.0941 Frc consts -- 17.9977 4.8004 4.7941 IR Inten -- 0.0368 42.9013 37.5907 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.12 0.00 0.04 -0.05 0.00 0.04 -0.05 0.00 2 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 0.12 0.00 0.04 0.05 0.00 -0.04 -0.05 0.00 5 1 -0.10 0.15 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 6 1 -0.02 0.12 0.00 0.04 0.46 0.00 0.04 0.47 0.00 7 6 0.35 0.14 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 6 -0.35 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 9 1 0.02 0.12 0.00 0.04 -0.47 0.00 -0.04 0.46 0.00 10 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.10 0.15 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 13 1 0.04 0.20 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 14 1 -0.04 0.20 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 15 1 -0.10 -0.04 0.00 -0.50 -0.18 0.00 0.48 0.18 0.00 16 1 0.10 -0.04 0.00 -0.49 0.17 0.00 -0.49 0.18 0.00 37 38 39 A A A Frequencies -- 2744.9802 2748.5952 2755.6112 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.5200 39.1410 98.3084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.54 0.00 0.01 0.60 0.00 0.01 0.44 0.00 6 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 7 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 8 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 9 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 10 6 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.04 -0.02 0.00 11 6 -0.03 0.01 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 12 1 -0.01 0.54 0.00 0.01 -0.60 0.00 -0.01 0.44 0.00 13 1 -0.40 -0.20 0.00 0.32 0.16 0.00 0.49 0.25 0.00 14 1 0.40 -0.20 0.00 0.32 -0.16 0.00 -0.49 0.25 0.00 15 1 0.06 0.02 0.00 -0.06 -0.02 0.00 0.05 0.02 0.00 16 1 -0.06 0.02 0.00 -0.06 0.02 0.00 -0.05 0.02 0.00 40 41 42 A A A Frequencies -- 2764.4298 2781.9072 2788.6718 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.4196 238.8543 115.2957 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 5 1 0.01 0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 6 1 0.00 -0.06 0.00 0.01 0.52 0.00 0.01 0.53 0.00 7 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 0.06 0.00 -0.01 0.52 0.00 0.01 -0.53 0.00 10 6 0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 6 0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 1 0.01 -0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 13 1 -0.54 -0.27 0.00 0.03 0.02 0.00 -0.06 -0.03 0.00 14 1 -0.54 0.27 0.00 -0.03 0.02 0.00 -0.06 0.03 0.00 15 1 -0.07 -0.03 0.00 -0.43 -0.19 0.00 0.42 0.18 0.00 16 1 -0.07 0.03 0.00 0.43 -0.19 0.00 0.42 -0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.83021 766.083341326.90926 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00002 Z 0.00000 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21798 2.35580 1.36011 Zero-point vibrational energy 325780.9 (Joules/Mol) 77.86349 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.31 279.73 485.05 555.79 591.25 (Kelvin) 604.06 681.30 797.02 829.39 856.05 1018.27 1158.91 1176.35 1203.77 1288.83 1368.98 1372.85 1379.66 1415.42 1480.80 1491.72 1581.41 1674.19 1718.70 1824.47 1891.96 1913.73 1949.03 1982.82 2035.76 2468.59 2515.80 2515.92 2540.90 3923.48 3923.58 3949.41 3954.61 3964.71 3977.39 4002.54 4012.27 Zero-point correction= 0.124083 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090752 Sum of electronic and zero-point Energies= 0.211374 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178042 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 87.154 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.482 Vibration 1 0.593 1.987 9.102 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.180801D-41 -41.742799 -96.116347 Total V=0 0.214521D+16 15.331469 35.302013 Vib (Bot) 0.160318D-54 -54.795017 -126.170189 Vib (Bot) 1 0.358909D+02 1.554984 3.580484 Vib (Bot) 2 0.102774D+01 0.011882 0.027359 Vib (Bot) 3 0.551787D+00 -0.258228 -0.594593 Vib (Bot) 4 0.465984D+00 -0.331629 -0.763603 Vib (Bot) 5 0.430227D+00 -0.366302 -0.843442 Vib (Bot) 6 0.418272D+00 -0.378541 -0.871623 Vib (Bot) 7 0.355149D+00 -0.449590 -1.035219 Vib (Bot) 8 0.282219D+00 -0.549414 -1.265073 Vib (Bot) 9 0.265281D+00 -0.576294 -1.326967 Vib (Bot) 10 0.252256D+00 -0.598158 -1.377310 Vib (V=0) 0.190218D+03 2.279252 5.248171 Vib (V=0) 1 0.363944D+02 1.561034 3.594414 Vib (V=0) 2 0.164291D+01 0.215614 0.496469 Vib (V=0) 3 0.124463D+01 0.095039 0.218836 Vib (V=0) 4 0.118348D+01 0.073160 0.168457 Vib (V=0) 5 0.115962D+01 0.064315 0.148090 Vib (V=0) 6 0.115188D+01 0.061408 0.141398 Vib (V=0) 7 0.111329D+01 0.046610 0.107324 Vib (V=0) 8 0.107415D+01 0.031065 0.071529 Vib (V=0) 9 0.106602D+01 0.027764 0.063928 Vib (V=0) 10 0.106003D+01 0.025318 0.058297 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270284D+06 5.431821 12.507229 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000488 -0.000002054 -0.000001087 2 6 0.000002787 0.000000788 0.000000229 3 6 0.000002953 -0.000000551 -0.000000309 4 6 -0.000000721 0.000002132 -0.000000220 5 1 -0.000000037 -0.000000109 -0.000000212 6 1 -0.000000003 -0.000000052 0.000000158 7 6 -0.000001598 0.000001509 0.000000473 8 6 -0.000001105 -0.000002643 -0.000000069 9 1 -0.000000103 0.000000055 0.000000792 10 6 -0.000000414 0.000000297 -0.000000124 11 6 -0.000000186 0.000000254 -0.000000234 12 1 0.000000058 0.000000364 -0.000000104 13 1 -0.000000012 -0.000000298 -0.000000218 14 1 -0.000000054 0.000000302 0.000000559 15 1 -0.000000648 -0.000000039 -0.000000352 16 1 -0.000000427 0.000000044 0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002953 RMS 0.000000965 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002404 RMS 0.000000698 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10591 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15351 0.16556 Eigenvalues --- 0.18515 0.26235 0.26377 0.26901 0.26946 Eigenvalues --- 0.27529 0.27962 0.28032 0.28086 0.37883 Eigenvalues --- 0.38725 0.39903 0.42610 0.66343 0.71791 Eigenvalues --- 0.75015 0.76601 Angle between quadratic step and forces= 88.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00248743 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R2 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R3 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R4 2.81089 0.00000 0.00000 0.00000 0.00000 2.81089 R5 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R6 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R7 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R8 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R9 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R10 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R11 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R12 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R13 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R14 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R16 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 A1 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A2 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A3 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A4 2.14231 0.00000 0.00000 -0.00001 -0.00001 2.14230 A5 2.09611 0.00000 0.00000 0.00000 0.00000 2.09612 A6 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A7 2.14231 0.00000 0.00000 -0.00001 -0.00001 2.14230 A8 2.04476 0.00000 0.00000 0.00001 0.00000 2.04476 A9 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A10 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A11 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A12 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A13 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A14 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A15 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A16 2.13220 0.00000 0.00000 0.00000 0.00000 2.13219 A17 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A18 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A19 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A20 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A21 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A22 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A23 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A24 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 D1 3.14156 0.00000 0.00000 0.00002 0.00002 3.14159 D2 -0.00038 0.00000 0.00000 0.00031 0.00031 -0.00008 D3 -0.00013 0.00000 0.00000 0.00010 0.00010 -0.00003 D4 3.14111 0.00000 0.00000 0.00038 0.00038 3.14149 D5 -0.00494 0.00000 0.00000 0.00398 0.00398 -0.00096 D6 3.13701 0.00000 0.00000 0.00369 0.00369 3.14070 D7 3.13700 0.00000 0.00000 0.00371 0.00371 3.14071 D8 -0.00423 0.00000 0.00000 0.00342 0.00342 -0.00082 D9 0.00306 0.00000 0.00000 -0.00246 -0.00246 0.00060 D10 -3.13827 0.00000 0.00000 -0.00268 -0.00268 -3.14095 D11 -3.13887 0.00000 0.00000 -0.00220 -0.00220 -3.14106 D12 0.00299 0.00000 0.00000 -0.00241 -0.00241 0.00058 D13 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D14 -0.00012 0.00000 0.00000 0.00009 0.00009 -0.00003 D15 -0.00037 0.00000 0.00000 0.00029 0.00029 -0.00008 D16 3.14110 0.00000 0.00000 0.00039 0.00039 3.14149 D17 0.00300 0.00000 0.00000 -0.00242 -0.00242 0.00058 D18 -3.13885 0.00000 0.00000 -0.00221 -0.00221 -3.14106 D19 -3.13824 0.00000 0.00000 -0.00271 -0.00271 -3.14095 D20 0.00309 0.00000 0.00000 -0.00250 -0.00250 0.00060 D21 -0.00020 0.00000 0.00000 0.00016 0.00016 -0.00004 D22 3.14137 0.00000 0.00000 0.00018 0.00018 3.14154 D23 -3.14152 0.00000 0.00000 -0.00006 -0.00006 -3.14158 D24 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D25 -0.00021 0.00000 0.00000 0.00017 0.00017 -0.00004 D26 3.14135 0.00000 0.00000 0.00019 0.00019 3.14154 D27 -3.14153 0.00000 0.00000 -0.00005 -0.00005 -3.14158 D28 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 D29 -0.00129 0.00000 0.00000 0.00104 0.00104 -0.00025 D30 3.14033 0.00000 0.00000 0.00102 0.00102 3.14135 D31 3.14033 0.00000 0.00000 0.00102 0.00102 3.14135 D32 -0.00124 0.00000 0.00000 0.00100 0.00100 -0.00023 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.008635 0.001800 NO RMS Displacement 0.002487 0.001200 NO Predicted change in Energy=-9.928914D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3436 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0795 -DE/DX = 0.0 ! ! R3 R(1,16) 1.08 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4875 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4734 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3436 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4734 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0795 -DE/DX = 0.0 ! ! R9 R(4,15) 1.08 -DE/DX = 0.0 ! ! R10 R(5,7) 1.09 -DE/DX = 0.0 ! ! R11 R(7,11) 1.3467 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3467 -DE/DX = 0.0 ! ! R13 R(8,12) 1.09 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4582 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0887 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.382 -DE/DX = 0.0 ! ! A2 A(2,1,16) 123.6824 -DE/DX = 0.0 ! ! A3 A(6,1,16) 112.9356 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.7454 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.0985 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.1561 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.7453 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.156 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.0986 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.382 -DE/DX = 0.0 ! ! A11 A(3,4,15) 123.6824 -DE/DX = 0.0 ! ! A12 A(9,4,15) 112.9355 -DE/DX = 0.0 ! ! A13 A(2,7,5) 116.3389 -DE/DX = 0.0 ! ! A14 A(2,7,11) 122.1657 -DE/DX = 0.0 ! ! A15 A(5,7,11) 121.4954 -DE/DX = 0.0 ! ! A16 A(3,8,10) 122.1658 -DE/DX = 0.0 ! ! A17 A(3,8,12) 116.3389 -DE/DX = 0.0 ! ! A18 A(10,8,12) 121.4953 -DE/DX = 0.0 ! ! A19 A(8,10,11) 120.6779 -DE/DX = 0.0 ! ! A20 A(8,10,13) 122.0069 -DE/DX = 0.0 ! ! A21 A(11,10,13) 117.3152 -DE/DX = 0.0 ! ! A22 A(7,11,10) 120.678 -DE/DX = 0.0 ! ! A23 A(7,11,14) 122.0069 -DE/DX = 0.0 ! ! A24 A(10,11,14) 117.3151 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9984 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -0.022 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -0.0074 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) 179.9723 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.2831 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 179.7376 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 179.7367 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -0.2426 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) 0.1753 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) -179.8096 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -179.8439 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) 0.1712 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 180.0004 -DE/DX = 0.0 ! ! D14 D(2,3,4,15) -0.0067 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0209 -DE/DX = 0.0 ! ! D16 D(8,3,4,15) 179.972 -DE/DX = 0.0 ! ! D17 D(2,3,8,10) 0.172 -DE/DX = 0.0 ! ! D18 D(2,3,8,12) -179.843 -DE/DX = 0.0 ! ! D19 D(4,3,8,10) -179.8079 -DE/DX = 0.0 ! ! D20 D(4,3,8,12) 0.1772 -DE/DX = 0.0 ! ! D21 D(2,7,11,10) -0.0115 -DE/DX = 0.0 ! ! D22 D(2,7,11,14) 179.987 -DE/DX = 0.0 ! ! D23 D(5,7,11,10) -179.9956 -DE/DX = 0.0 ! ! D24 D(5,7,11,14) 0.0029 -DE/DX = 0.0 ! ! D25 D(3,8,10,11) -0.0122 -DE/DX = 0.0 ! ! D26 D(3,8,10,13) 179.9862 -DE/DX = 0.0 ! ! D27 D(12,8,10,11) -179.9965 -DE/DX = 0.0 ! ! D28 D(12,8,10,13) 0.0019 -DE/DX = 0.0 ! ! D29 D(8,10,11,7) -0.0739 -DE/DX = 0.0 ! ! D30 D(8,10,11,14) 179.9276 -DE/DX = 0.0 ! ! D31 D(13,10,11,7) 179.9276 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 13:31:23 2017.