Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 29160. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 04-Dec-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylylene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.31819 2.22446 0.67321 C -1.06492 1.12666 0.46816 C -0.66459 -0.2196 0.95715 C 0.35838 -0.40941 1.80956 H -2.65487 2.21909 -0.56317 H 0.63624 2.2179 1.1837 C -2.3222 1.2164 -0.2938 C -1.44535 -1.3683 0.46665 H 0.94065 0.39586 2.2338 C -2.55008 -1.21017 -0.28756 C -3.01677 0.12123 -0.65732 H -1.0848 -2.35745 0.74926 H -3.12929 -2.06025 -0.64607 H -3.93788 0.1863 -1.23388 H -0.59581 3.20698 0.31933 H 0.64614 -1.38104 2.18183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3434 estimate D2E/DX2 ! ! R2 R(1,6) 1.0824 estimate D2E/DX2 ! ! R3 R(1,15) 1.0806 estimate D2E/DX2 ! ! R4 R(2,3) 1.4872 estimate D2E/DX2 ! ! R5 R(2,7) 1.4729 estimate D2E/DX2 ! ! R6 R(3,4) 1.345 estimate D2E/DX2 ! ! R7 R(3,8) 1.473 estimate D2E/DX2 ! ! R8 R(4,9) 1.0805 estimate D2E/DX2 ! ! R9 R(4,16) 1.0796 estimate D2E/DX2 ! ! R10 R(5,7) 1.0902 estimate D2E/DX2 ! ! R11 R(7,11) 1.3468 estimate D2E/DX2 ! ! R12 R(8,10) 1.3469 estimate D2E/DX2 ! ! R13 R(8,12) 1.0901 estimate D2E/DX2 ! ! R14 R(10,11) 1.4585 estimate D2E/DX2 ! ! R15 R(10,13) 1.0893 estimate D2E/DX2 ! ! R16 R(11,14) 1.0886 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.8597 estimate D2E/DX2 ! ! A2 A(2,1,15) 123.3819 estimate D2E/DX2 ! ! A3 A(6,1,15) 112.7371 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.6773 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.2413 estimate D2E/DX2 ! ! A6 A(3,2,7) 117.0668 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.7416 estimate D2E/DX2 ! ! A8 A(2,3,8) 116.9857 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.2727 estimate D2E/DX2 ! ! A10 A(3,4,9) 123.6087 estimate D2E/DX2 ! ! A11 A(3,4,16) 123.2492 estimate D2E/DX2 ! ! A12 A(9,4,16) 113.0616 estimate D2E/DX2 ! ! A13 A(2,7,5) 116.3798 estimate D2E/DX2 ! ! A14 A(2,7,11) 122.0256 estimate D2E/DX2 ! ! A15 A(5,7,11) 121.5878 estimate D2E/DX2 ! ! A16 A(3,8,10) 121.9811 estimate D2E/DX2 ! ! A17 A(3,8,12) 116.4871 estimate D2E/DX2 ! ! A18 A(10,8,12) 121.5314 estimate D2E/DX2 ! ! A19 A(8,10,11) 120.7685 estimate D2E/DX2 ! ! A20 A(8,10,13) 121.9219 estimate D2E/DX2 ! ! A21 A(11,10,13) 117.3097 estimate D2E/DX2 ! ! A22 A(7,11,10) 120.5874 estimate D2E/DX2 ! ! A23 A(7,11,14) 122.0523 estimate D2E/DX2 ! ! A24 A(10,11,14) 117.3602 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 1.5207 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -177.047 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 179.7169 estimate D2E/DX2 ! ! D4 D(15,1,2,7) 1.1492 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 10.4873 estimate D2E/DX2 ! ! D6 D(1,2,3,8) -169.5819 estimate D2E/DX2 ! ! D7 D(7,2,3,4) -170.9023 estimate D2E/DX2 ! ! D8 D(7,2,3,8) 9.0285 estimate D2E/DX2 ! ! D9 D(1,2,7,5) -7.1071 estimate D2E/DX2 ! ! D10 D(1,2,7,11) 171.9563 estimate D2E/DX2 ! ! D11 D(3,2,7,5) 174.2468 estimate D2E/DX2 ! ! D12 D(3,2,7,11) -6.6898 estimate D2E/DX2 ! ! D13 D(2,3,4,9) 2.4932 estimate D2E/DX2 ! ! D14 D(2,3,4,16) 179.004 estimate D2E/DX2 ! ! D15 D(8,3,4,9) -177.4354 estimate D2E/DX2 ! ! D16 D(8,3,4,16) -0.9246 estimate D2E/DX2 ! ! D17 D(2,3,8,10) -6.1717 estimate D2E/DX2 ! ! D18 D(2,3,8,12) 174.0634 estimate D2E/DX2 ! ! D19 D(4,3,8,10) 173.761 estimate D2E/DX2 ! ! D20 D(4,3,8,12) -6.004 estimate D2E/DX2 ! ! D21 D(2,7,11,10) 0.8524 estimate D2E/DX2 ! ! D22 D(2,7,11,14) -179.0242 estimate D2E/DX2 ! ! D23 D(5,7,11,10) 179.8674 estimate D2E/DX2 ! ! D24 D(5,7,11,14) -0.0092 estimate D2E/DX2 ! ! D25 D(3,8,10,11) 0.3214 estimate D2E/DX2 ! ! D26 D(3,8,10,13) -179.7213 estimate D2E/DX2 ! ! D27 D(12,8,10,11) -179.9254 estimate D2E/DX2 ! ! D28 D(12,8,10,13) 0.0319 estimate D2E/DX2 ! ! D29 D(8,10,11,7) 2.5504 estimate D2E/DX2 ! ! D30 D(8,10,11,14) -177.5674 estimate D2E/DX2 ! ! D31 D(13,10,11,7) -177.4088 estimate D2E/DX2 ! ! D32 D(13,10,11,14) 2.4734 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 -0.318189 2.224456 0.673207 2 6 0 -1.064923 1.126656 0.468163 3 6 0 -0.664592 -0.219596 0.957148 4 6 0 0.358375 -0.409408 1.809563 5 1 0 -2.654872 2.219090 -0.563172 6 1 0 0.636239 2.217903 1.183698 7 6 0 -2.322204 1.216396 -0.293803 8 6 0 -1.445346 -1.368296 0.466650 9 1 0 0.940654 0.395858 2.233801 10 6 0 -2.550083 -1.210168 -0.287555 11 6 0 -3.016767 0.121230 -0.657320 12 1 0 -1.084802 -2.357452 0.749261 13 1 0 -3.129290 -2.060250 -0.646069 14 1 0 -3.937882 0.186299 -1.233882 15 1 0 -0.595810 3.206976 0.319332 16 1 0 0.646143 -1.381036 2.181828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343436 0.000000 3 C 2.484755 1.487201 0.000000 4 C 2.947250 2.486890 1.345028 0.000000 5 H 2.643624 2.187465 3.495680 4.649573 0.000000 6 H 1.082394 2.144006 2.772163 2.715084 3.725985 7 C 2.442820 1.472889 2.524803 3.775300 1.090240 8 C 3.771076 2.523789 1.472982 2.444645 3.923369 9 H 2.713653 2.770177 2.141364 1.080500 4.906632 10 C 4.207262 2.870114 2.466900 3.673996 3.441912 11 C 3.670992 2.467243 2.873221 4.214104 2.130927 12 H 4.646220 3.495486 2.188658 2.646106 5.013216 13 H 5.291643 3.957208 3.468868 4.573753 4.306355 14 H 4.570913 3.469167 3.959772 5.298608 2.495637 15 H 1.080577 2.137744 3.486106 4.026101 2.448360 16 H 4.025599 3.486103 2.137010 1.079561 5.602913 6 7 8 9 10 6 H 0.000000 7 C 3.455200 0.000000 8 C 4.208085 2.833338 0.000000 9 H 2.124908 4.208124 3.453702 0.000000 10 C 4.906007 2.437249 1.346950 4.595846 0.000000 11 C 4.596720 1.346830 2.439541 4.908684 1.458472 12 H 4.907605 3.923205 1.090087 3.726533 2.130328 13 H 5.985804 3.392917 2.133685 5.557928 1.089336 14 H 5.558299 2.134306 3.394306 5.989061 2.184409 15 H 1.800927 2.705324 4.655806 3.732063 4.868127 16 H 3.734799 4.656875 2.704870 1.801885 4.042636 11 12 13 14 15 11 C 0.000000 12 H 3.443083 0.000000 13 H 2.184409 2.493031 0.000000 14 H 1.088628 4.306227 2.458928 0.000000 15 H 4.041870 5.602393 5.924035 4.765124 0.000000 16 H 4.871804 2.449859 4.765735 5.927639 5.105016 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 -1.739748 1.473694 0.120606 2 6 0 -0.617420 0.745226 0.000051 3 6 0 -0.622889 -0.741911 -0.012536 4 6 0 -1.753110 -1.464412 -0.110991 5 1 0 0.678368 2.498071 -0.182895 6 1 0 -2.726548 1.045588 0.241138 7 6 0 0.692715 1.411450 -0.095304 8 6 0 0.682997 -1.415980 0.087316 9 1 0 -2.734310 -1.027084 -0.227054 10 6 0 1.842825 -0.731513 0.063247 11 6 0 1.849049 0.721962 -0.057220 12 1 0 0.663803 -2.502107 0.178140 13 1 0 2.808199 -1.231397 0.132684 14 1 0 2.817924 1.215307 -0.112010 15 1 0 -1.748549 2.554132 0.135531 16 1 0 -1.765405 -2.543601 -0.136553 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2100038 2.3561501 1.3650762 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.287647485940 2.784877453778 0.227913099904 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 -1.166754537450 1.408272867038 0.000096118677 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 -1.177088977546 -1.402009359344 -0.023688874800 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 -3.312897728376 -2.767338433652 -0.209742548877 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 1.281930622279 4.720669599941 -0.345621195106 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 -5.152429403002 1.975874805097 0.455684674785 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 1.309042030190 2.667253739250 -0.180098412744 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 1.290678204936 -2.675813471357 0.165003311982 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 -5.167096906965 -1.940907537229 -0.429069566662 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 3.482434485503 -1.382359226282 0.119519156588 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 3.494195619035 1.364310654558 -0.108129265719 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 1.254406098815 -4.728297220577 0.336634897501 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 5.306727357534 -2.327002223641 0.250736397767 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 5.325104693080 2.296597166492 -0.211669051979 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 -3.304279536427 4.826609380814 0.256116712123 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 -3.336132587420 -4.806709314826 -0.258048378493 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 186.6668556208 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) = 0.874087795119E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 1.0035 ********************************************************************** 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 -- -1.08640 -1.00848 -0.98642 -0.89956 -0.83225 Alpha occ. eigenvalues -- -0.76365 -0.71694 -0.62519 -0.60154 -0.58953 Alpha occ. eigenvalues -- -0.52491 -0.52005 -0.50470 -0.48825 -0.48349 Alpha occ. eigenvalues -- -0.44525 -0.42367 -0.39571 -0.39411 -0.31585 Alpha virt. eigenvalues -- -0.02475 0.04200 0.04223 0.09756 0.14385 Alpha virt. eigenvalues -- 0.14695 0.15775 0.17098 0.19260 0.20039 Alpha virt. eigenvalues -- 0.20154 0.21478 0.21783 0.22086 0.22207 Alpha virt. eigenvalues -- 0.22540 0.22708 0.23024 0.23128 0.24218 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08640 -1.00848 -0.98642 -0.89956 -0.83225 1 1 C 1S 0.18811 -0.33529 -0.30504 -0.34910 0.29778 2 1PX 0.08791 -0.06673 -0.10991 -0.03725 -0.10742 3 1PY -0.06193 0.08598 0.00858 0.00964 0.01029 4 1PZ -0.00827 0.00923 0.00967 0.00090 0.00923 5 2 C 1S 0.39205 -0.30393 -0.30289 -0.14539 -0.16328 6 1PX 0.05242 0.18198 -0.00446 0.16390 -0.24550 7 1PY -0.04455 0.01601 -0.20391 -0.09659 0.07089 8 1PZ 0.00007 -0.01035 -0.00429 -0.02188 0.01794 9 3 C 1S 0.39071 -0.30246 0.30509 0.14515 -0.16421 10 1PX 0.05282 0.18152 0.00265 -0.16586 -0.24514 11 1PY 0.04502 -0.01817 -0.20340 -0.09599 -0.06859 12 1PZ 0.00191 0.00824 -0.00228 -0.02043 -0.01596 13 4 C 1S 0.18679 -0.33381 0.30686 0.35127 0.29595 14 1PX 0.08764 -0.06676 0.11024 0.03702 -0.10744 15 1PY 0.06113 -0.08540 0.00848 0.00954 -0.00928 16 1PZ 0.00672 -0.00672 0.00728 -0.00136 -0.00953 17 5 H 1S 0.10981 0.03123 -0.17469 0.11600 -0.08823 18 6 H 1S 0.06693 -0.14833 -0.09005 -0.13856 0.19880 19 7 C 1S 0.35130 0.13518 -0.37856 0.28173 -0.21270 20 1PX -0.00345 0.18037 0.03807 0.19219 0.15628 21 1PY -0.11820 -0.05516 0.00078 -0.01478 0.01104 22 1PZ 0.01084 -0.00023 -0.00647 -0.00686 -0.00067 23 8 C 1S 0.35021 0.13596 0.37937 -0.28251 -0.21136 24 1PX -0.00249 0.18011 -0.03846 -0.19182 0.15710 25 1PY 0.11830 0.05402 0.00141 -0.01391 -0.01209 26 1PZ -0.00957 0.00140 -0.00548 -0.00851 0.00236 27 9 H 1S 0.06693 -0.14846 0.09134 0.14024 0.19828 28 10 C 1S 0.33517 0.36896 0.17438 -0.28752 0.28504 29 1PX -0.11568 -0.02731 -0.08522 0.07288 0.19163 30 1PY 0.04707 0.06025 -0.12004 0.18869 0.12308 31 1PZ -0.00620 -0.00554 0.00551 -0.01442 -0.00701 32 11 C 1S 0.33538 0.36887 -0.17444 0.28862 0.28393 33 1PX -0.11636 -0.02780 0.08419 -0.07104 0.19096 34 1PY -0.04618 -0.06026 -0.12015 0.18828 -0.12517 35 1PZ 0.00521 0.00507 0.00621 -0.01526 0.00951 36 12 H 1S 0.10934 0.03182 0.17493 -0.11645 -0.08744 37 13 H 1S 0.09886 0.14314 0.07020 -0.14135 0.19386 38 14 H 1S 0.09897 0.14316 -0.07024 0.14194 0.19338 39 15 H 1S 0.06248 -0.11422 -0.13862 -0.15512 0.14447 40 16 H 1S 0.06216 -0.11382 0.13949 0.15631 0.14346 6 7 8 9 10 O O O O O Eigenvalues -- -0.76365 -0.71694 -0.62519 -0.60154 -0.58953 1 1 C 1S 0.17232 -0.25531 -0.09119 -0.02956 0.03368 2 1PX -0.05725 0.21365 0.25401 -0.19105 -0.26282 3 1PY 0.17941 -0.06682 -0.10310 -0.28604 0.24837 4 1PZ 0.00811 -0.03064 -0.03453 0.01170 0.02210 5 2 C 1S -0.22482 0.19673 0.10060 -0.02739 -0.21138 6 1PX 0.03525 0.16273 -0.13967 -0.16949 0.14557 7 1PY 0.30895 0.11127 0.07972 -0.26134 -0.08081 8 1PZ -0.00045 -0.02778 -0.00014 0.00261 -0.03619 9 3 C 1S -0.22541 -0.19685 0.09888 -0.02718 0.21338 10 1PX 0.03253 -0.16205 -0.13891 -0.16804 -0.14697 11 1PY -0.30866 0.11282 -0.07811 0.26261 -0.08028 12 1PZ 0.00130 -0.02715 0.00161 -0.00195 -0.03363 13 4 C 1S 0.17296 0.25482 -0.09044 -0.02961 -0.03485 14 1PX -0.05860 -0.21398 0.25227 -0.18989 0.26641 15 1PY -0.17857 -0.06489 0.09890 0.28890 0.24722 16 1PZ -0.00770 -0.02934 0.03124 -0.00943 0.01911 17 5 H 1S 0.25046 0.07840 0.18813 0.08585 0.24537 18 6 H 1S 0.07749 -0.21284 -0.17946 0.18221 0.11193 19 7 C 1S 0.27491 0.14173 0.00987 0.07077 0.17343 20 1PX 0.03810 -0.28579 -0.06127 0.28643 -0.02547 21 1PY 0.20844 0.01895 0.28423 0.09123 0.22008 22 1PZ -0.01219 0.00269 -0.01900 -0.02364 -0.03061 23 8 C 1S 0.27446 -0.14273 0.01162 0.07023 -0.17353 24 1PX 0.03799 0.28591 -0.06289 0.28590 0.02468 25 1PY -0.20845 0.01824 -0.28522 -0.09207 0.21718 26 1PZ 0.01299 0.00510 0.01999 0.02573 -0.02886 27 9 H 1S 0.07771 0.21262 -0.17790 0.18330 -0.11290 28 10 C 1S -0.09020 0.24007 0.02765 -0.02943 0.18558 29 1PX -0.10728 0.08508 0.35042 -0.12109 0.14470 30 1PY -0.20408 -0.14388 -0.14533 -0.30168 -0.08112 31 1PZ 0.01304 0.01514 0.01822 0.02573 0.00499 32 11 C 1S -0.09105 -0.23966 0.02974 -0.02948 -0.18515 33 1PX -0.10627 -0.08601 0.35326 -0.11911 -0.14071 34 1PY 0.20420 -0.14448 0.14396 0.30243 -0.08015 35 1PZ -0.01431 0.01425 -0.01266 -0.02785 0.00246 36 12 H 1S 0.25015 -0.07916 0.18997 0.08540 -0.24340 37 13 H 1S -0.04217 0.19666 0.26343 0.00481 0.20816 38 14 H 1S -0.04300 -0.19676 0.26569 0.00457 -0.20520 39 15 H 1S 0.18723 -0.16549 -0.11042 -0.19512 0.19215 40 16 H 1S 0.18734 0.16478 -0.10807 -0.19657 -0.19269 11 12 13 14 15 O O O O O Eigenvalues -- -0.52491 -0.52005 -0.50470 -0.48825 -0.48349 1 1 C 1S -0.02231 0.02235 -0.03477 -0.01885 0.02650 2 1PX 0.13938 0.33630 0.16285 0.08391 0.14380 3 1PY -0.02540 -0.12634 0.44130 0.09528 0.29849 4 1PZ -0.03265 -0.03931 -0.07969 0.24625 0.00273 5 2 C 1S -0.04230 -0.05664 -0.00747 -0.02310 0.06451 6 1PX -0.16927 -0.31696 0.14000 0.03871 -0.01200 7 1PY 0.01643 0.23906 0.04683 0.01033 -0.17135 8 1PZ -0.01019 0.03180 -0.11155 0.39275 0.02268 9 3 C 1S 0.04394 -0.05358 0.00613 0.01635 0.06582 10 1PX 0.18056 -0.30954 -0.14731 -0.02632 -0.01786 11 1PY 0.02331 -0.23778 0.03783 -0.00051 0.17242 12 1PZ -0.00998 -0.01697 -0.10937 0.39357 0.00354 13 4 C 1S 0.02183 0.02229 0.03432 0.01777 0.02865 14 1PX -0.15142 0.33487 -0.15410 -0.09745 0.13538 15 1PY -0.03007 0.11560 0.44871 0.11842 -0.28510 16 1PZ -0.03179 0.04021 -0.07571 0.24509 0.01189 17 5 H 1S 0.29464 -0.05324 -0.10955 0.01242 -0.16715 18 6 H 1S -0.09475 -0.18662 -0.23804 -0.06710 -0.18839 19 7 C 1S -0.06612 -0.02587 -0.06967 -0.00880 -0.07044 20 1PX -0.03630 0.20837 -0.10481 0.00208 0.19590 21 1PY 0.45011 -0.04415 -0.11666 0.04783 -0.16701 22 1PZ -0.05379 0.01442 -0.05453 0.35494 0.02536 23 8 C 1S 0.06671 -0.02524 0.07017 0.01360 -0.06954 24 1PX 0.03252 0.20582 0.10597 -0.02561 0.19886 25 1PY 0.44965 0.06305 -0.11741 0.03837 0.16607 26 1PZ -0.05388 -0.00662 -0.05374 0.35488 0.00447 27 9 H 1S 0.10067 -0.18696 0.23597 0.08573 -0.18090 28 10 C 1S 0.02791 0.05282 -0.06383 -0.00039 -0.01667 29 1PX -0.30481 -0.28194 -0.13472 -0.01745 -0.01486 30 1PY 0.02278 0.07415 0.01512 0.04273 -0.39395 31 1PZ -0.03183 -0.01320 -0.06756 0.34842 0.04625 32 11 C 1S -0.02928 0.04943 0.06548 -0.00046 -0.01562 33 1PX 0.31460 -0.27601 0.12939 0.02008 -0.00885 34 1PY 0.02527 -0.07164 0.00682 0.01696 0.39644 35 1PZ -0.02808 0.01474 -0.06482 0.35084 -0.01845 36 12 H 1S -0.29387 -0.06679 0.10986 -0.00198 -0.16516 37 13 H 1S -0.19059 -0.18485 -0.13553 -0.01009 0.12246 38 14 H 1S 0.19742 -0.18243 0.12958 0.00572 0.12480 39 15 H 1S -0.02267 -0.08732 0.29803 0.06309 0.23582 40 16 H 1S 0.02659 -0.08119 -0.30301 -0.08179 0.22634 16 17 18 19 20 O O O O O Eigenvalues -- -0.44525 -0.42367 -0.39571 -0.39411 -0.31585 1 1 C 1S 0.03841 -0.02443 0.00868 -0.00594 -0.00463 2 1PX 0.29596 0.02201 -0.04243 0.03608 -0.05919 3 1PY 0.06595 0.20654 -0.01580 0.01395 0.01049 4 1PZ -0.06090 -0.04757 -0.35246 0.34451 -0.44990 5 2 C 1S -0.06296 0.02298 -0.00057 0.00400 0.00377 6 1PX -0.29196 -0.12658 -0.04103 0.01134 -0.01386 7 1PY -0.01309 -0.36707 0.00789 -0.05806 -0.00537 8 1PZ -0.00138 -0.04610 -0.36338 0.34162 -0.23186 9 3 C 1S 0.06344 0.02292 0.00119 0.00690 0.00197 10 1PX 0.29308 -0.12315 0.03890 0.00816 -0.01172 11 1PY -0.01378 0.36840 -0.00342 0.05643 0.00629 12 1PZ -0.00481 0.04383 -0.35672 -0.34980 0.23336 13 4 C 1S -0.03851 -0.02382 -0.01101 -0.00832 -0.00048 14 1PX -0.29654 0.02011 0.03579 0.03289 -0.05196 15 1PY 0.06536 -0.20529 -0.01092 -0.01344 -0.01022 16 1PZ -0.05703 0.04465 -0.34529 -0.35179 0.45269 17 5 H 1S 0.02435 0.23672 -0.00462 0.03847 -0.00500 18 6 H 1S -0.20830 -0.11839 0.00825 -0.00886 0.00108 19 7 C 1S -0.02214 -0.03021 -0.00566 -0.00655 0.00262 20 1PX 0.34096 0.11454 0.01546 0.02929 0.00451 21 1PY 0.04429 0.28046 0.01764 0.08050 0.02277 22 1PZ -0.04728 -0.08045 0.21873 0.42185 0.36579 23 8 C 1S 0.02194 -0.02969 0.00652 -0.00560 0.00306 24 1PX -0.34014 0.11217 -0.01990 0.03369 0.00742 25 1PY 0.04617 -0.27967 0.02383 -0.08048 -0.02292 26 1PZ -0.05196 0.09003 0.22437 -0.41732 -0.36613 27 9 H 1S 0.20744 -0.11707 -0.00455 -0.00863 -0.00043 28 10 C 1S 0.02582 0.02013 -0.00284 -0.00055 0.00055 29 1PX 0.29516 -0.06191 -0.00494 0.00290 0.00654 30 1PY 0.00316 0.27844 0.03732 0.01486 -0.02991 31 1PZ -0.03385 0.01381 0.44194 -0.25710 -0.32186 32 11 C 1S -0.02607 0.02032 0.00310 -0.00100 0.00053 33 1PX -0.29353 -0.06249 -0.00171 0.00041 0.00145 34 1PY 0.00680 -0.27680 0.04076 -0.01457 0.02981 35 1PZ -0.03773 -0.00271 0.43796 0.26610 0.32110 36 12 H 1S -0.02499 0.23658 0.00027 0.03827 -0.00538 37 13 H 1S 0.23407 -0.14776 0.00413 -0.01993 -0.00066 38 14 H 1S -0.23280 -0.14694 -0.00266 -0.01946 -0.00128 39 15 H 1S 0.07365 0.16961 -0.01182 0.01482 0.00275 40 16 H 1S -0.07197 0.16843 0.00777 0.01511 0.00223 21 22 23 24 25 V V V V V Eigenvalues -- -0.02475 0.04200 0.04223 0.09756 0.14385 1 1 C 1S 0.00240 -0.00146 0.00446 -0.01784 -0.01519 2 1PX 0.05866 0.03088 -0.04061 0.01222 -0.01242 3 1PY -0.00548 -0.00264 0.00015 0.00900 0.10501 4 1PZ 0.43512 0.24865 -0.38405 0.26704 -0.00669 5 2 C 1S 0.00469 0.00052 0.00006 0.00648 -0.11168 6 1PX -0.02218 -0.01687 0.04167 -0.05692 0.12548 7 1PY -0.00177 0.01568 -0.01114 0.00436 0.49670 8 1PZ -0.24430 -0.27469 0.43604 -0.43771 0.00715 9 3 C 1S -0.00409 0.00301 0.00204 -0.00016 0.11604 10 1PX 0.02005 0.03236 0.02618 -0.05573 -0.11178 11 1PY -0.00312 0.01545 0.00170 0.00024 0.49461 12 1PZ -0.24569 -0.44969 -0.25163 0.43816 0.00438 13 4 C 1S 0.00167 0.00567 0.00493 -0.01753 0.01624 14 1PX -0.05257 -0.04273 -0.01826 0.01176 0.01726 15 1PY -0.00502 -0.00345 0.00089 -0.00632 0.10397 16 1PZ 0.43670 0.40183 0.21797 -0.26639 -0.00436 17 5 H 1S -0.00194 -0.00351 0.01011 -0.00969 -0.19850 18 6 H 1S 0.00068 0.00747 -0.00273 0.00196 0.09515 19 7 C 1S -0.00588 -0.01064 -0.00315 0.00368 -0.07035 20 1PX -0.00126 0.02408 0.00508 -0.01325 0.08811 21 1PY -0.02601 0.04680 0.01307 0.02773 0.18382 22 1PZ -0.36723 0.46991 0.13474 0.34443 -0.03227 23 8 C 1S 0.00616 0.00549 -0.00784 0.00803 0.06552 24 1PX 0.00516 -0.02012 0.02001 -0.01384 -0.07744 25 1PY -0.02643 0.03396 -0.03461 -0.02503 0.17991 26 1PZ -0.36695 0.34874 -0.34169 -0.34547 -0.03041 27 9 H 1S -0.00178 -0.00769 0.00028 0.00133 -0.09025 28 10 C 1S -0.00169 -0.00217 -0.00350 0.00711 0.08203 29 1PX -0.00702 0.00804 -0.01112 -0.02013 0.02198 30 1PY 0.03002 -0.00557 0.04349 0.02391 0.29279 31 1PZ 0.33205 -0.13174 0.50866 0.33516 -0.01894 32 11 C 1S 0.00207 0.00146 -0.00454 0.00785 -0.08141 33 1PX 0.00207 -0.00854 0.00014 -0.01677 -0.01725 34 1PY 0.02991 -0.02506 -0.03637 -0.02080 0.29272 35 1PZ 0.33103 -0.35920 -0.38457 -0.33533 -0.01747 36 12 H 1S 0.00134 0.00796 0.00674 -0.00981 0.19813 37 13 H 1S 0.00010 0.00598 0.00083 0.00666 0.07435 38 14 H 1S 0.00002 -0.00583 0.00400 0.00447 -0.07825 39 15 H 1S 0.00185 -0.00457 -0.00080 0.00348 -0.15417 40 16 H 1S -0.00343 0.00103 -0.00349 0.00565 0.15146 26 27 28 29 30 V V V V V Eigenvalues -- 0.14695 0.15775 0.17098 0.19260 0.20039 1 1 C 1S 0.05227 0.06381 0.03922 0.12045 0.15942 2 1PX 0.14938 0.03550 -0.01896 0.07174 0.23769 3 1PY -0.01347 0.02083 -0.05323 -0.17035 -0.12967 4 1PZ -0.00517 0.00221 0.00865 -0.00122 -0.02759 5 2 C 1S 0.16242 -0.38011 -0.19791 -0.18729 -0.21029 6 1PX 0.39619 -0.16706 -0.25945 0.00801 0.21377 7 1PY 0.10952 0.27977 -0.13744 -0.12066 -0.06216 8 1PZ -0.06178 0.00736 0.01084 -0.01849 -0.01988 9 3 C 1S 0.15420 0.38252 0.19943 -0.19256 0.24031 10 1PX 0.39715 0.17089 0.25997 0.01467 -0.24766 11 1PY -0.12706 0.27693 -0.14054 0.12416 -0.08101 12 1PZ 0.06088 0.01163 0.01376 0.01507 -0.01741 13 4 C 1S 0.05309 -0.06382 -0.03903 0.12367 -0.17613 14 1PX 0.14986 -0.03515 0.01775 0.08146 -0.28189 15 1PY 0.01114 0.01955 -0.05313 0.17195 -0.15143 16 1PZ 0.00155 0.00114 0.00682 0.00132 -0.02787 17 5 H 1S -0.00444 0.03511 -0.13319 0.06451 -0.08542 18 6 H 1S 0.13894 -0.00973 -0.10659 -0.11300 0.04654 19 7 C 1S -0.17094 0.11659 0.15429 0.27829 0.22674 20 1PX 0.39320 -0.16059 -0.36035 0.15546 0.21567 21 1PY 0.14876 -0.12080 -0.02561 -0.28101 -0.10000 22 1PZ -0.00915 0.01127 0.01548 0.02975 0.00682 23 8 C 1S -0.17061 -0.11692 -0.15605 0.28104 -0.19253 24 1PX 0.39211 0.16437 0.36109 0.15988 -0.20452 25 1PY -0.15358 -0.12230 -0.02894 0.28368 -0.11007 26 1PZ 0.01178 0.01051 0.01652 -0.02655 0.00439 27 9 H 1S 0.13977 0.01098 0.10574 -0.10872 -0.06124 28 10 C 1S 0.00953 -0.18272 0.15302 -0.17761 0.34718 29 1PX 0.12840 0.03527 0.12200 0.36120 -0.12948 30 1PY 0.01368 -0.36419 0.37111 0.11141 -0.03738 31 1PZ 0.01237 0.03309 -0.02893 0.00757 0.00064 32 11 C 1S 0.01118 0.18232 -0.15200 -0.17328 -0.33035 33 1PX 0.12878 -0.03542 -0.11957 0.35737 0.17680 34 1PY -0.02015 -0.36458 0.37238 -0.11190 -0.02975 35 1PZ -0.00937 0.03081 -0.03222 -0.00341 -0.00039 36 12 H 1S -0.00956 -0.03554 0.13307 0.06541 0.04871 37 13 H 1S -0.16921 -0.07660 -0.07873 -0.13258 -0.18641 38 14 H 1S -0.16788 0.07403 0.07788 -0.13422 0.12923 39 15 H 1S -0.05419 -0.11223 0.03931 0.09063 0.00506 40 16 H 1S -0.05820 0.11062 -0.03921 0.08981 -0.01276 31 32 33 34 35 V V V V V Eigenvalues -- 0.20154 0.21478 0.21783 0.22086 0.22207 1 1 C 1S 0.12466 0.09079 -0.07844 -0.01070 0.00882 2 1PX 0.27733 0.27583 -0.05656 0.31587 0.16131 3 1PY -0.16423 -0.15315 0.31131 0.27300 0.15970 4 1PZ -0.02536 -0.03523 0.00896 -0.03485 -0.01908 5 2 C 1S -0.20990 -0.19421 0.13613 -0.11209 -0.00375 6 1PX 0.21390 0.22924 -0.15892 -0.05968 0.05260 7 1PY -0.13123 -0.12477 0.10632 -0.14063 -0.04123 8 1PZ -0.03577 -0.01567 0.01331 0.00742 -0.00317 9 3 C 1S -0.17222 0.19896 0.12473 -0.11211 0.01210 10 1PX 0.18105 -0.23531 -0.14821 -0.06280 -0.03358 11 1PY 0.12018 -0.12822 -0.10634 0.12061 -0.05664 12 1PZ 0.02875 -0.01084 -0.00949 -0.00839 -0.00136 13 4 C 1S 0.09696 -0.09423 -0.07336 -0.01195 -0.00948 14 1PX 0.23828 -0.27959 -0.05674 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0.85375 39 15 H 1S 0.84369 40 16 H 1S 0.84373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.366344 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.938213 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.938124 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.366036 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849073 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841133 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 4.169203 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169784 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.841509 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.138153 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.138345 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848996 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 0.853920 0.000000 0.000000 0.000000 14 H 0.000000 0.853752 0.000000 0.000000 15 H 0.000000 0.000000 0.843689 0.000000 16 H 0.000000 0.000000 0.000000 0.843726 Mulliken charges: 1 1 C -0.366344 2 C 0.061787 3 C 0.061876 4 C -0.366036 5 H 0.150927 6 H 0.158867 7 C -0.169203 8 C -0.169784 9 H 0.158491 10 C -0.138153 11 C -0.138345 12 H 0.151004 13 H 0.146080 14 H 0.146248 15 H 0.156311 16 H 0.156274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051167 2 C 0.061787 3 C 0.061876 4 C -0.051271 7 C -0.018275 8 C -0.018780 10 C 0.007928 11 C 0.007903 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2541 Y= 0.0077 Z= 0.0004 Tot= 0.2542 N-N= 1.866668556208D+02 E-N=-3.231421507847D+02 KE=-2.480485228770D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086404 -1.081340 2 O -1.008477 -0.999318 3 O -0.986424 -0.982320 4 O -0.899556 -0.888839 5 O -0.832247 -0.831623 6 O -0.763651 -0.752003 7 O -0.716942 -0.712793 8 O -0.625185 -0.604295 9 O -0.601541 -0.555543 10 O -0.589534 -0.589994 11 O -0.524905 -0.506165 12 O -0.520051 -0.476207 13 O -0.504699 -0.506757 14 O -0.488250 -0.473227 15 O -0.483491 -0.467956 16 O -0.445253 -0.422836 17 O -0.423668 -0.419706 18 O -0.395711 -0.399403 19 O -0.394112 -0.394355 20 O -0.315845 -0.337747 21 V -0.024746 -0.290893 22 V 0.042004 -0.252035 23 V 0.042229 -0.248313 24 V 0.097558 -0.216249 25 V 0.143848 -0.196520 26 V 0.146947 -0.192113 27 V 0.157753 -0.207540 28 V 0.170981 -0.177584 29 V 0.192603 -0.180375 30 V 0.200388 -0.189216 31 V 0.201537 -0.206190 32 V 0.214783 -0.188933 33 V 0.217832 -0.201068 34 V 0.220856 -0.217876 35 V 0.222066 -0.214419 36 V 0.225400 -0.213461 37 V 0.227077 -0.183101 38 V 0.230239 -0.198062 39 V 0.231277 -0.223124 40 V 0.242181 -0.220003 Total kinetic energy from orbitals=-2.480485228770D+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 0.001603931 0.000360397 -0.001126007 2 6 0.000922028 0.000281400 0.000297549 3 6 0.002545291 -0.000355522 0.000348513 4 6 -0.004156185 0.000844707 0.001920588 5 1 -0.000032758 -0.000159734 0.000119460 6 1 -0.001702792 -0.000160380 0.000257344 7 6 -0.000472526 0.000279007 -0.000107071 8 6 -0.000069479 -0.000047726 -0.000451040 9 1 0.000723444 -0.000472011 -0.001252186 10 6 -0.000193684 -0.000584817 -0.000168016 11 6 0.000118429 -0.000007787 0.000201838 12 1 -0.000053996 0.000186265 0.000162806 13 1 0.000045589 0.000282234 0.000137153 14 1 -0.000006358 -0.000023769 0.000097942 15 1 -0.000165703 -0.000439952 0.000519082 16 1 0.000894770 0.000017687 -0.000957954 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156185 RMS 0.000936602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002168861 RMS 0.000468952 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01053 0.01457 0.01599 0.01782 0.01852 Eigenvalues --- 0.02000 0.02074 0.02181 0.02432 0.02816 Eigenvalues --- 0.02825 0.02837 0.02839 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21999 0.22359 0.24353 0.24992 Eigenvalues --- 0.25000 0.32862 0.34077 0.34785 0.34803 Eigenvalues --- 0.34890 0.34972 0.35079 0.35707 0.35925 Eigenvalues --- 0.35934 0.36047 0.36590 0.53083 0.54798 Eigenvalues --- 0.56093 0.56442 RFO step: Lambda=-2.95821665D-04 EMin= 1.05310452D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01196834 RMS(Int)= 0.00028569 Iteration 2 RMS(Cart)= 0.00022442 RMS(Int)= 0.00018021 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53873 -0.00040 0.00000 -0.00070 -0.00070 2.53802 R2 2.04543 -0.00138 0.00000 -0.00386 -0.00386 2.04157 R3 2.04199 -0.00053 0.00000 -0.00147 -0.00147 2.04053 R4 2.81040 -0.00002 0.00000 -0.00008 -0.00008 2.81033 R5 2.78336 0.00038 0.00000 0.00107 0.00107 2.78443 R6 2.54174 -0.00217 0.00000 -0.00386 -0.00386 2.53787 R7 2.78353 0.00019 0.00000 0.00052 0.00052 2.78405 R8 2.04185 -0.00045 0.00000 -0.00126 -0.00126 2.04059 R9 2.04008 -0.00011 0.00000 -0.00030 -0.00030 2.03978 R10 2.06025 -0.00017 0.00000 -0.00048 -0.00048 2.05978 R11 2.54514 0.00006 0.00000 0.00013 0.00013 2.54527 R12 2.54537 -0.00009 0.00000 -0.00017 -0.00017 2.54520 R13 2.05997 -0.00014 0.00000 -0.00042 -0.00042 2.05955 R14 2.75611 -0.00002 0.00000 -0.00002 -0.00002 2.75609 R15 2.05855 -0.00029 0.00000 -0.00083 -0.00083 2.05772 R16 2.05721 -0.00005 0.00000 -0.00014 -0.00014 2.05707 A1 2.16176 -0.00037 0.00000 -0.00201 -0.00224 2.15952 A2 2.15342 0.00010 0.00000 0.00088 0.00066 2.15408 A3 1.96763 0.00030 0.00000 0.00214 0.00191 1.96954 A4 2.14112 0.00014 0.00000 0.00073 0.00068 2.14181 A5 2.09861 0.00010 0.00000 0.00057 0.00053 2.09913 A6 2.04320 -0.00023 0.00000 -0.00096 -0.00098 2.04222 A7 2.14224 -0.00007 0.00000 -0.00020 -0.00021 2.14203 A8 2.04179 0.00009 0.00000 0.00017 0.00018 2.04196 A9 2.09915 -0.00002 0.00000 0.00002 0.00001 2.09917 A10 2.15738 0.00005 0.00000 0.00136 0.00051 2.15789 A11 2.15111 0.00019 0.00000 0.00220 0.00135 2.15246 A12 1.97330 -0.00013 0.00000 0.00023 -0.00063 1.97267 A13 2.03121 0.00004 0.00000 0.00030 0.00029 2.03150 A14 2.12975 -0.00001 0.00000 -0.00010 -0.00009 2.12966 A15 2.12211 -0.00003 0.00000 -0.00011 -0.00012 2.12199 A16 2.12897 0.00016 0.00000 0.00055 0.00055 2.12952 A17 2.03308 -0.00020 0.00000 -0.00105 -0.00107 2.03202 A18 2.12112 0.00004 0.00000 0.00047 0.00045 2.12158 A19 2.10781 -0.00023 0.00000 -0.00116 -0.00116 2.10665 A20 2.12794 0.00020 0.00000 0.00113 0.00112 2.12906 A21 2.04744 0.00003 0.00000 0.00004 0.00003 2.04747 A22 2.10465 0.00021 0.00000 0.00091 0.00091 2.10556 A23 2.13022 -0.00008 0.00000 -0.00029 -0.00029 2.12992 A24 2.04832 -0.00013 0.00000 -0.00061 -0.00062 2.04770 D1 0.02654 -0.00070 0.00000 -0.02082 -0.02081 0.00573 D2 -3.09005 -0.00098 0.00000 -0.03767 -0.03768 -3.12773 D3 3.13665 0.00052 0.00000 0.02167 0.02168 -3.12486 D4 0.02006 0.00024 0.00000 0.00482 0.00481 0.02487 D5 0.18304 -0.00010 0.00000 -0.00564 -0.00564 0.17739 D6 -2.95976 -0.00020 0.00000 -0.01187 -0.01187 -2.97164 D7 -2.98281 0.00018 0.00000 0.01073 0.01073 -2.97208 D8 0.15758 0.00008 0.00000 0.00450 0.00450 0.16207 D9 -0.12404 0.00011 0.00000 0.00807 0.00806 -0.11598 D10 3.00120 0.00025 0.00000 0.01497 0.01496 3.01617 D11 3.04118 -0.00016 0.00000 -0.00789 -0.00789 3.03329 D12 -0.11676 -0.00002 0.00000 -0.00099 -0.00099 -0.11774 D13 0.04352 -0.00129 0.00000 -0.04649 -0.04648 -0.00297 D14 3.12421 0.00106 0.00000 0.03565 0.03564 -3.12334 D15 -3.09683 -0.00118 0.00000 -0.04006 -0.04006 -3.13689 D16 -0.01614 0.00116 0.00000 0.04208 0.04207 0.02593 D17 -0.10772 -0.00010 0.00000 -0.00502 -0.00502 -0.11273 D18 3.03798 0.00009 0.00000 0.00385 0.00385 3.04182 D19 3.03270 -0.00019 0.00000 -0.01109 -0.01109 3.02161 D20 -0.10479 -0.00001 0.00000 -0.00222 -0.00222 -0.10701 D21 0.01488 -0.00004 0.00000 -0.00242 -0.00242 0.01246 D22 -3.12456 -0.00010 0.00000 -0.00521 -0.00521 -3.12977 D23 3.13928 0.00011 0.00000 0.00484 0.00484 -3.13907 D24 -0.00016 0.00004 0.00000 0.00205 0.00205 0.00189 D25 0.00561 0.00002 0.00000 0.00167 0.00167 0.00728 D26 -3.13673 0.00014 0.00000 0.00696 0.00697 -3.12976 D27 -3.14029 -0.00017 0.00000 -0.00764 -0.00765 3.13525 D28 0.00056 -0.00005 0.00000 -0.00235 -0.00235 -0.00180 D29 0.04451 0.00004 0.00000 0.00218 0.00218 0.04669 D30 -3.09914 0.00011 0.00000 0.00484 0.00484 -3.09429 D31 -3.09637 -0.00007 0.00000 -0.00288 -0.00288 -3.09924 D32 0.04317 -0.00001 0.00000 -0.00021 -0.00021 0.04296 Item Value Threshold Converged? Maximum Force 0.002169 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.052931 0.001800 NO RMS Displacement 0.011972 0.001200 NO Predicted change in Energy=-1.496968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316240 2.224415 0.672208 2 6 0 -1.058318 1.125530 0.458681 3 6 0 -0.664100 -0.219612 0.955501 4 6 0 0.349181 -0.407359 1.816672 5 1 0 -2.649263 2.217574 -0.572584 6 1 0 0.619755 2.220733 1.211708 7 6 0 -2.316165 1.215235 -0.303451 8 6 0 -1.446722 -1.368517 0.467645 9 1 0 0.954857 0.394614 2.211684 10 6 0 -2.551449 -1.211255 -0.286595 11 6 0 -3.014518 0.120250 -0.660449 12 1 0 -1.091564 -2.356551 0.759984 13 1 0 -3.135694 -2.060334 -0.637903 14 1 0 -3.938150 0.185657 -1.232795 15 1 0 -0.598891 3.208695 0.329760 16 1 0 0.653933 -1.380417 2.170784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343064 0.000000 3 C 2.484861 1.487160 0.000000 4 C 2.945983 2.484943 1.342983 0.000000 5 H 2.644343 2.187961 3.495110 4.646449 0.000000 6 H 1.080352 2.140665 2.769334 2.710361 3.724270 7 C 2.443369 1.473455 2.524492 3.772506 1.089987 8 C 3.772134 2.524125 1.473255 2.443147 3.922783 9 H 2.708107 2.767694 2.139227 1.079833 4.905610 10 C 4.209429 2.871488 2.467436 3.672007 3.442125 11 C 3.672083 2.467744 2.872501 4.210579 2.130704 12 H 4.646944 3.495251 2.188027 2.644180 5.012463 13 H 5.293845 3.958247 3.469290 4.571830 4.305971 14 H 4.572067 3.469565 3.958823 5.294537 2.495154 15 H 1.079801 2.137117 3.485555 4.023132 2.449607 16 H 4.022658 3.484662 2.135789 1.079403 5.602027 6 7 8 9 10 6 H 0.000000 7 C 3.453456 0.000000 8 C 4.207929 2.833071 0.000000 9 H 2.108780 4.207007 3.452229 0.000000 10 C 4.907136 2.437928 1.346860 4.595040 0.000000 11 C 4.596188 1.346899 2.438649 4.907175 1.458459 12 H 4.907565 3.922779 1.089868 3.723464 2.130328 13 H 5.987654 3.393058 2.133888 5.556936 1.088897 14 H 5.558023 2.134138 3.393253 5.987455 2.183940 15 H 1.799722 2.706265 4.657113 3.724892 4.871174 16 H 3.726832 4.656257 2.704362 1.800823 4.042499 11 12 13 14 15 11 C 0.000000 12 H 3.442372 0.000000 13 H 2.184065 2.494053 0.000000 14 H 1.088555 4.305466 2.458111 0.000000 15 H 4.044041 5.603552 5.927429 4.767703 0.000000 16 H 4.870874 2.447439 4.765741 5.926564 5.100871 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 -1.745409 1.468511 0.118589 2 6 0 -0.620167 0.743538 0.008749 3 6 0 -0.620693 -0.743504 -0.009984 4 6 0 -1.746325 -1.467908 -0.118591 5 1 0 0.671217 2.499606 -0.180262 6 1 0 -2.731510 1.036041 0.206531 7 6 0 0.688463 1.413542 -0.089491 8 6 0 0.687523 -1.413999 0.087431 9 1 0 -2.731834 -1.033658 -0.197571 10 6 0 1.845670 -0.726962 0.060862 11 6 0 1.846617 0.726646 -0.057988 12 1 0 0.670691 -2.500608 0.169947 13 1 0 2.812643 -1.223875 0.122009 14 1 0 2.813803 1.222324 -0.119685 15 1 0 -1.759634 2.548218 0.118353 16 1 0 -1.759446 -2.547230 -0.116785 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2124082 2.3564548 1.3653006 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 186.6940943052 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000023 0.000020 -0.001488 Ang= -0.17 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) = 0.873256162797E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-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 -0.000178685 0.000645798 0.000953179 2 6 -0.000458667 0.000188026 0.000493668 3 6 0.000171894 -0.000114930 -0.000669504 4 6 0.001307956 -0.000213512 -0.001122071 5 1 0.000085615 -0.000075077 -0.000063580 6 1 -0.000070758 -0.000152759 -0.000348288 7 6 -0.000066943 -0.000056916 -0.000236625 8 6 -0.000509634 -0.000048769 0.000232883 9 1 -0.000320326 0.000021901 0.000557718 10 6 -0.000099735 -0.000276789 0.000055680 11 6 0.000107466 0.000164548 0.000109057 12 1 0.000088569 0.000027615 -0.000069936 13 1 0.000104573 0.000094895 -0.000081758 14 1 -0.000034487 0.000003679 0.000010506 15 1 0.000227717 -0.000241996 -0.000472516 16 1 -0.000354557 0.000034285 0.000651588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307956 RMS 0.000392135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000722790 RMS 0.000203617 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -8.32D-05 DEPred=-1.50D-04 R= 5.56D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D-01 3.0368D-01 Trust test= 5.56D-01 RLast= 1.01D-01 DXMaxT set to 3.04D-01 ITU= 1 0 Eigenvalues --- 0.01053 0.01426 0.01606 0.01774 0.01862 Eigenvalues --- 0.02006 0.02074 0.02181 0.02432 0.02746 Eigenvalues --- 0.02818 0.02833 0.04381 0.15915 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.21957 0.22348 0.24341 0.24999 Eigenvalues --- 0.25006 0.32867 0.34089 0.34753 0.34799 Eigenvalues --- 0.34853 0.34972 0.35027 0.35379 0.35899 Eigenvalues --- 0.35939 0.36052 0.36593 0.53083 0.54797 Eigenvalues --- 0.56214 0.56517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.18296053D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69493 0.30507 Iteration 1 RMS(Cart)= 0.00326755 RMS(Int)= 0.00004530 Iteration 2 RMS(Cart)= 0.00002661 RMS(Int)= 0.00003873 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53802 0.00021 0.00021 0.00002 0.00023 2.53825 R2 2.04157 -0.00023 0.00118 -0.00182 -0.00065 2.04092 R3 2.04053 -0.00013 0.00045 -0.00077 -0.00032 2.04020 R4 2.81033 0.00031 0.00002 0.00070 0.00073 2.81105 R5 2.78443 0.00006 -0.00033 0.00052 0.00019 2.78462 R6 2.53787 0.00056 0.00118 -0.00068 0.00050 2.53837 R7 2.78405 0.00023 -0.00016 0.00068 0.00052 2.78457 R8 2.04059 0.00004 0.00038 -0.00037 0.00002 2.04060 R9 2.03978 0.00008 0.00009 0.00005 0.00014 2.03992 R10 2.05978 -0.00008 0.00015 -0.00033 -0.00018 2.05959 R11 2.54527 -0.00010 -0.00004 -0.00011 -0.00015 2.54512 R12 2.54520 -0.00004 0.00005 -0.00014 -0.00008 2.54511 R13 2.05955 -0.00001 0.00013 -0.00018 -0.00005 2.05950 R14 2.75609 0.00007 0.00001 0.00005 0.00005 2.75614 R15 2.05772 -0.00010 0.00025 -0.00050 -0.00025 2.05747 R16 2.05707 0.00002 0.00004 0.00000 0.00004 2.05711 A1 2.15952 -0.00008 0.00068 -0.00119 -0.00047 2.15905 A2 2.15408 -0.00005 -0.00020 -0.00002 -0.00018 2.15390 A3 1.96954 0.00014 -0.00058 0.00123 0.00069 1.97023 A4 2.14181 0.00013 -0.00021 0.00040 0.00020 2.14201 A5 2.09913 -0.00007 -0.00016 -0.00020 -0.00036 2.09878 A6 2.04222 -0.00007 0.00030 -0.00021 0.00009 2.04230 A7 2.14203 0.00009 0.00007 -0.00003 0.00003 2.14206 A8 2.04196 -0.00007 -0.00005 0.00021 0.00014 2.04211 A9 2.09917 -0.00002 0.00000 -0.00025 -0.00026 2.09890 A10 2.15789 0.00007 -0.00016 0.00032 0.00035 2.15824 A11 2.15246 0.00010 -0.00041 0.00072 0.00049 2.15294 A12 1.97267 -0.00015 0.00019 -0.00105 -0.00067 1.97200 A13 2.03150 -0.00004 -0.00009 -0.00013 -0.00021 2.03129 A14 2.12966 0.00006 0.00003 0.00034 0.00036 2.13002 A15 2.12199 -0.00002 0.00004 -0.00019 -0.00014 2.12184 A16 2.12952 0.00008 -0.00017 0.00065 0.00048 2.13000 A17 2.03202 -0.00008 0.00033 -0.00078 -0.00046 2.03156 A18 2.12158 0.00001 -0.00014 0.00015 0.00001 2.12159 A19 2.10665 -0.00007 0.00035 -0.00062 -0.00027 2.10638 A20 2.12906 0.00007 -0.00034 0.00064 0.00030 2.12936 A21 2.04747 0.00000 -0.00001 -0.00002 -0.00002 2.04745 A22 2.10556 0.00010 -0.00028 0.00061 0.00033 2.10589 A23 2.12992 -0.00005 0.00009 -0.00025 -0.00016 2.12976 A24 2.04770 -0.00005 0.00019 -0.00036 -0.00017 2.04753 D1 0.00573 0.00014 0.00635 -0.00544 0.00091 0.00664 D2 -3.12773 0.00035 0.01149 -0.00349 0.00801 -3.11972 D3 -3.12486 -0.00057 -0.00661 -0.00782 -0.01443 -3.13929 D4 0.02487 -0.00037 -0.00147 -0.00586 -0.00733 0.01754 D5 0.17739 0.00018 0.00172 0.00478 0.00650 0.18389 D6 -2.97164 -0.00002 0.00362 -0.00560 -0.00198 -2.97361 D7 -2.97208 -0.00002 -0.00327 0.00288 -0.00039 -2.97247 D8 0.16207 -0.00022 -0.00137 -0.00749 -0.00886 0.15321 D9 -0.11598 -0.00003 -0.00246 0.00212 -0.00034 -0.11632 D10 3.01617 -0.00003 -0.00457 0.00487 0.00031 3.01648 D11 3.03329 0.00016 0.00241 0.00396 0.00637 3.03966 D12 -0.11774 0.00016 0.00030 0.00671 0.00701 -0.11073 D13 -0.00297 0.00044 0.01418 -0.00754 0.00664 0.00367 D14 -3.12334 -0.00072 -0.01087 -0.00679 -0.01766 -3.14100 D15 -3.13689 0.00064 0.01222 0.00317 0.01539 -3.12150 D16 0.02593 -0.00052 -0.01283 0.00392 -0.00892 0.01701 D17 -0.11273 0.00016 0.00153 0.00467 0.00620 -0.10653 D18 3.04182 0.00004 -0.00117 0.00365 0.00248 3.04430 D19 3.02161 -0.00003 0.00338 -0.00544 -0.00205 3.01956 D20 -0.10701 -0.00015 0.00068 -0.00646 -0.00578 -0.11279 D21 0.01246 -0.00004 0.00074 -0.00263 -0.00189 0.01056 D22 -3.12977 -0.00002 0.00159 -0.00288 -0.00129 -3.13106 D23 -3.13907 -0.00004 -0.00148 0.00026 -0.00121 -3.14028 D24 0.00189 -0.00002 -0.00063 0.00002 -0.00061 0.00128 D25 0.00728 -0.00003 -0.00051 -0.00054 -0.00105 0.00623 D26 -3.12976 -0.00012 -0.00213 -0.00180 -0.00392 -3.13369 D27 3.13525 0.00009 0.00233 0.00053 0.00286 3.13811 D28 -0.00180 0.00000 0.00072 -0.00073 -0.00001 -0.00181 D29 0.04669 -0.00002 -0.00066 -0.00062 -0.00128 0.04541 D30 -3.09429 -0.00004 -0.00148 -0.00038 -0.00186 -3.09615 D31 -3.09924 0.00006 0.00088 0.00059 0.00146 -3.09778 D32 0.04296 0.00004 0.00006 0.00082 0.00089 0.04384 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.011136 0.001800 NO RMS Displacement 0.003265 0.001200 NO Predicted change in Energy=-2.695284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317867 2.225817 0.674252 2 6 0 -1.059412 1.126352 0.461099 3 6 0 -0.660859 -0.220137 0.951928 4 6 0 0.352454 -0.408578 1.813322 5 1 0 -2.649552 2.217522 -0.572069 6 1 0 0.620860 2.221310 1.208289 7 6 0 -2.316662 1.215391 -0.302294 8 6 0 -1.445996 -1.368671 0.466416 9 1 0 0.951383 0.393868 2.217576 10 6 0 -2.551994 -1.211286 -0.285853 11 6 0 -3.015076 0.120445 -0.658996 12 1 0 -1.089099 -2.356819 0.756143 13 1 0 -3.135757 -2.060089 -0.638226 14 1 0 -3.938789 0.185979 -1.231237 15 1 0 -0.597496 3.208367 0.324965 16 1 0 0.650512 -1.380812 2.175536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343186 0.000000 3 C 2.485445 1.487545 0.000000 4 C 2.947346 2.485535 1.343248 0.000000 5 H 2.643888 2.187838 3.495661 4.647422 0.000000 6 H 1.080010 2.140219 2.769330 2.711903 3.723611 7 C 2.443315 1.473559 2.524975 3.773233 1.089890 8 C 3.773091 2.524800 1.473530 2.443432 3.922726 9 H 2.710882 2.768581 2.139671 1.079841 4.906584 10 C 4.210321 2.872332 2.467969 3.672424 3.442116 11 C 3.672204 2.468012 2.872875 4.210995 2.130469 12 H 4.647802 3.495771 2.187952 2.644116 5.012360 13 H 5.294534 3.958930 3.469745 4.572220 4.305662 14 H 4.571970 3.469742 3.959288 5.295055 2.494754 15 H 1.079629 2.136981 3.485934 4.024910 2.448955 16 H 4.024846 3.485542 2.136370 1.079480 5.602479 6 7 8 9 10 6 H 0.000000 7 C 3.452936 0.000000 8 C 4.208353 2.833081 0.000000 9 H 2.113634 4.207703 3.452613 0.000000 10 C 4.907359 2.438116 1.346815 4.595360 0.000000 11 C 4.595695 1.346820 2.438448 4.907365 1.458488 12 H 4.907918 3.922739 1.089841 3.723659 2.130273 13 H 5.987667 3.393012 2.133913 5.557178 1.088766 14 H 5.557360 2.133991 3.393078 5.987597 2.183873 15 H 1.799704 2.705724 4.657171 3.728593 4.870985 16 H 3.729843 4.656612 2.704918 1.800495 4.042675 11 12 13 14 15 11 C 0.000000 12 H 3.442215 0.000000 13 H 2.183969 2.494217 0.000000 14 H 1.088577 4.305373 2.457915 0.000000 15 H 4.043283 5.603471 5.926814 4.766637 0.000000 16 H 4.870819 2.448165 4.765974 5.926434 5.103205 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 -1.745698 1.469228 0.116629 2 6 0 -0.620685 0.743722 0.006474 3 6 0 -0.620993 -0.743767 -0.006363 4 6 0 -1.746346 -1.468904 -0.116234 5 1 0 0.671182 2.499757 -0.178065 6 1 0 -2.730963 1.036812 0.209855 7 6 0 0.688303 1.413637 -0.089128 8 6 0 0.687964 -1.413939 0.087417 9 1 0 -2.731226 -1.035407 -0.206510 10 6 0 1.846035 -0.726908 0.059663 11 6 0 1.846420 0.726807 -0.058233 12 1 0 0.671176 -2.500372 0.171882 13 1 0 2.813067 -1.223303 0.121726 14 1 0 2.813529 1.222776 -0.119197 15 1 0 -1.758447 2.548749 0.125056 16 1 0 -1.758316 -2.548272 -0.126090 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2108343 2.3562625 1.3649018 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 186.6815129759 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000004 -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) = 0.872988516851E-01 A.U. after 12 cycles NFock= 11 Conv=0.15D-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 0.000119527 0.000197605 0.000086948 2 6 0.000043071 -0.000107747 -0.000133891 3 6 -0.000263706 0.000058017 0.000128316 4 6 0.000087955 -0.000007711 -0.000124459 5 1 0.000059291 -0.000016693 -0.000062057 6 1 -0.000088776 -0.000052188 0.000024478 7 6 -0.000069802 -0.000030072 0.000080848 8 6 0.000003921 0.000045351 -0.000128163 9 1 0.000032869 -0.000019372 0.000028831 10 6 0.000019600 -0.000133955 -0.000019287 11 6 0.000042527 0.000085138 0.000080149 12 1 0.000033655 0.000009097 0.000014007 13 1 0.000008618 0.000047270 0.000022004 14 1 -0.000026765 0.000002380 -0.000010284 15 1 -0.000022712 -0.000077162 -0.000046409 16 1 0.000020724 0.000000041 0.000058969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263706 RMS 0.000080187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087971 RMS 0.000036298 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 1 2 3 DE= -2.68D-05 DEPred=-2.70D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 5.1074D-01 1.0984D-01 Trust test= 9.93D-01 RLast= 3.66D-02 DXMaxT set to 3.04D-01 ITU= 1 1 0 Eigenvalues --- 0.01036 0.01419 0.01638 0.01847 0.01916 Eigenvalues --- 0.02006 0.02077 0.02174 0.02430 0.02648 Eigenvalues --- 0.02818 0.02833 0.04398 0.15705 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.21900 0.22336 0.24340 0.24997 Eigenvalues --- 0.24999 0.33013 0.34080 0.34665 0.34800 Eigenvalues --- 0.34825 0.34970 0.35062 0.35275 0.35894 Eigenvalues --- 0.35935 0.36047 0.36587 0.53084 0.54778 Eigenvalues --- 0.56176 0.56447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.58311862D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90837 0.05615 0.03548 Iteration 1 RMS(Cart)= 0.00131614 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53825 0.00007 0.00000 0.00012 0.00012 2.53838 R2 2.04092 -0.00006 0.00020 -0.00043 -0.00023 2.04069 R3 2.04020 -0.00005 0.00008 -0.00024 -0.00016 2.04005 R4 2.81105 -0.00006 -0.00006 -0.00006 -0.00013 2.81093 R5 2.78462 -0.00004 -0.00006 -0.00003 -0.00008 2.78454 R6 2.53837 0.00009 0.00009 0.00005 0.00014 2.53851 R7 2.78457 -0.00002 -0.00007 0.00004 -0.00003 2.78454 R8 2.04060 0.00001 0.00004 -0.00001 0.00003 2.04063 R9 2.03992 0.00003 0.00000 0.00007 0.00007 2.03999 R10 2.05959 -0.00002 0.00003 -0.00010 -0.00006 2.05953 R11 2.54512 -0.00005 0.00001 -0.00010 -0.00009 2.54504 R12 2.54511 -0.00004 0.00001 -0.00009 -0.00008 2.54504 R13 2.05950 0.00001 0.00002 -0.00001 0.00001 2.05951 R14 2.75614 0.00004 0.00000 0.00011 0.00011 2.75625 R15 2.05747 -0.00005 0.00005 -0.00020 -0.00015 2.05732 R16 2.05711 0.00003 0.00000 0.00007 0.00008 2.05719 A1 2.15905 -0.00004 0.00012 -0.00040 -0.00027 2.15878 A2 2.15390 -0.00005 -0.00001 -0.00029 -0.00029 2.15361 A3 1.97023 0.00009 -0.00013 0.00068 0.00056 1.97079 A4 2.14201 0.00001 -0.00004 0.00012 0.00008 2.14209 A5 2.09878 0.00000 0.00001 0.00001 0.00002 2.09880 A6 2.04230 -0.00001 0.00003 -0.00011 -0.00009 2.04222 A7 2.14206 0.00000 0.00000 0.00002 0.00002 2.14208 A8 2.04211 0.00001 -0.00002 0.00004 0.00002 2.04213 A9 2.09890 -0.00001 0.00002 -0.00003 -0.00001 2.09890 A10 2.15824 0.00003 -0.00005 0.00022 0.00019 2.15842 A11 2.15294 0.00003 -0.00009 0.00030 0.00022 2.15317 A12 1.97200 -0.00006 0.00008 -0.00052 -0.00041 1.97159 A13 2.03129 -0.00002 0.00001 -0.00011 -0.00010 2.03119 A14 2.13002 0.00001 -0.00003 0.00008 0.00005 2.13007 A15 2.12184 0.00001 0.00002 0.00003 0.00005 2.12189 A16 2.13000 0.00002 -0.00006 0.00015 0.00008 2.13008 A17 2.03156 -0.00005 0.00008 -0.00036 -0.00028 2.03128 A18 2.12159 0.00003 -0.00002 0.00021 0.00019 2.12178 A19 2.10638 -0.00005 0.00007 -0.00030 -0.00023 2.10614 A20 2.12936 0.00004 -0.00007 0.00028 0.00021 2.12958 A21 2.04745 0.00001 0.00000 0.00002 0.00002 2.04747 A22 2.10589 0.00002 -0.00006 0.00016 0.00010 2.10599 A23 2.12976 -0.00001 0.00003 -0.00008 -0.00005 2.12971 A24 2.04753 -0.00001 0.00004 -0.00009 -0.00005 2.04748 D1 0.00664 -0.00004 0.00066 -0.00154 -0.00088 0.00576 D2 -3.11972 -0.00006 0.00060 -0.00274 -0.00214 -3.12186 D3 -3.13929 -0.00002 0.00055 -0.00157 -0.00102 -3.14031 D4 0.01754 -0.00005 0.00050 -0.00278 -0.00228 0.01526 D5 0.18389 -0.00006 -0.00040 -0.00337 -0.00376 0.18013 D6 -2.97361 0.00001 0.00060 -0.00133 -0.00073 -2.97434 D7 -2.97247 -0.00004 -0.00035 -0.00220 -0.00254 -2.97501 D8 0.15321 0.00003 0.00065 -0.00016 0.00049 0.15370 D9 -0.11632 0.00005 -0.00025 0.00321 0.00295 -0.11337 D10 3.01648 0.00003 -0.00056 0.00261 0.00205 3.01853 D11 3.03966 0.00003 -0.00030 0.00207 0.00176 3.04142 D12 -0.11073 0.00000 -0.00061 0.00147 0.00086 -0.10987 D13 0.00367 0.00003 0.00104 0.00079 0.00183 0.00550 D14 -3.14100 0.00001 0.00035 -0.00012 0.00023 -3.14077 D15 -3.12150 -0.00004 0.00001 -0.00131 -0.00130 -3.12280 D16 0.01701 -0.00006 -0.00068 -0.00222 -0.00290 0.01412 D17 -0.10653 -0.00004 -0.00039 -0.00102 -0.00142 -0.10795 D18 3.04430 -0.00003 -0.00036 -0.00071 -0.00107 3.04323 D19 3.01956 0.00002 0.00058 0.00096 0.00154 3.02110 D20 -0.11279 0.00004 0.00061 0.00127 0.00188 -0.11091 D21 0.01056 -0.00003 0.00026 -0.00162 -0.00136 0.00921 D22 -3.13106 0.00000 0.00030 -0.00033 -0.00003 -3.13109 D23 -3.14028 -0.00005 -0.00006 -0.00224 -0.00231 3.14060 D24 0.00128 -0.00003 -0.00002 -0.00096 -0.00098 0.00030 D25 0.00623 0.00002 0.00004 0.00096 0.00099 0.00723 D26 -3.13369 0.00002 0.00011 0.00048 0.00059 -3.13310 D27 3.13811 0.00001 0.00001 0.00062 0.00063 3.13874 D28 -0.00181 0.00001 0.00008 0.00014 0.00023 -0.00158 D29 0.04541 0.00001 0.00004 0.00039 0.00043 0.04584 D30 -3.09615 -0.00001 0.00000 -0.00084 -0.00084 -3.09699 D31 -3.09778 0.00001 -0.00003 0.00084 0.00081 -3.09697 D32 0.04384 -0.00001 -0.00007 -0.00038 -0.00045 0.04339 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005938 0.001800 NO RMS Displacement 0.001316 0.001200 NO Predicted change in Energy=-9.848617D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318448 2.226034 0.675289 2 6 0 -1.059476 1.126347 0.461073 3 6 0 -0.661522 -0.220007 0.952556 4 6 0 0.353227 -0.408706 1.812319 5 1 0 -2.647932 2.217305 -0.574630 6 1 0 0.618936 2.221602 1.211431 7 6 0 -2.316339 1.215312 -0.302883 8 6 0 -1.446319 -1.368582 0.466640 9 1 0 0.952878 0.393507 2.216007 10 6 0 -2.552516 -1.211357 -0.285298 11 6 0 -3.015338 0.120479 -0.658613 12 1 0 -1.088943 -2.356606 0.756223 13 1 0 -3.136382 -2.060033 -0.637561 14 1 0 -3.938829 0.186061 -1.231282 15 1 0 -0.597523 3.208154 0.324606 16 1 0 0.651177 -1.380852 2.174973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343251 0.000000 3 C 2.485496 1.487478 0.000000 4 C 2.947175 2.485556 1.343323 0.000000 5 H 2.643647 2.187707 3.495513 4.647625 0.000000 6 H 1.079887 2.140021 2.769123 2.711123 3.723232 7 C 2.443348 1.473515 2.524814 3.773340 1.089858 8 C 3.773181 2.524748 1.473515 2.443477 3.922589 9 H 2.710763 2.768830 2.139859 1.079857 4.907110 10 C 4.210634 2.872472 2.467978 3.672545 3.442171 11 C 3.672311 2.467967 2.872672 4.211030 2.130427 12 H 4.647666 3.495560 2.187759 2.643767 5.012213 13 H 5.294780 3.958984 3.469741 4.572326 4.305597 14 H 4.572053 3.469708 3.959139 5.295187 2.494706 15 H 1.079547 2.136807 3.485785 4.024785 2.448384 16 H 4.024779 3.485661 2.136596 1.079518 5.602782 6 7 8 9 10 6 H 0.000000 7 C 3.452768 0.000000 8 C 4.208256 2.832951 0.000000 9 H 2.112492 4.208082 3.452737 0.000000 10 C 4.907496 2.438198 1.346775 4.595639 0.000000 11 C 4.595621 1.346775 2.438302 4.907619 1.458546 12 H 4.907551 3.922602 1.089847 3.723321 2.130354 13 H 5.987787 3.392988 2.133935 5.557406 1.088688 14 H 5.557293 2.133954 3.393002 5.987958 2.183925 15 H 1.799866 2.705455 4.656946 3.728724 4.870940 16 H 3.729226 4.656821 2.705188 1.800293 4.042933 11 12 13 14 15 11 C 0.000000 12 H 3.442195 0.000000 13 H 2.183971 2.494513 0.000000 14 H 1.088617 4.305483 2.457919 0.000000 15 H 4.043053 5.603065 5.926666 4.766357 0.000000 16 H 4.870989 2.448053 4.766260 5.926714 5.103144 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 -1.745848 1.469252 0.115580 2 6 0 -0.620644 0.743740 0.006630 3 6 0 -0.620872 -0.743674 -0.007199 4 6 0 -1.746464 -1.468887 -0.115017 5 1 0 0.671241 2.499936 -0.174661 6 1 0 -2.731114 1.036598 0.206229 7 6 0 0.688356 1.413651 -0.088158 8 6 0 0.688014 -1.413871 0.087142 9 1 0 -2.731531 -1.035596 -0.204425 10 6 0 1.846158 -0.727051 0.059142 11 6 0 1.846408 0.726752 -0.058377 12 1 0 0.670850 -2.500281 0.171903 13 1 0 2.813157 -1.223357 0.121067 14 1 0 2.813540 1.222832 -0.118778 15 1 0 -1.758174 2.548683 0.125585 16 1 0 -1.758611 -2.548287 -0.125380 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2111238 2.3562075 1.3648383 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 186.6824614862 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 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) = 0.872976837903E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-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 0.000038319 0.000080112 0.000031533 2 6 -0.000009223 -0.000034834 0.000014269 3 6 0.000022566 0.000009997 -0.000007437 4 6 -0.000051409 -0.000001605 -0.000031497 5 1 0.000013374 0.000003235 -0.000023067 6 1 -0.000018015 -0.000024017 0.000023660 7 6 -0.000000107 -0.000007237 -0.000008971 8 6 -0.000019818 0.000019479 0.000013182 9 1 0.000022646 -0.000009716 -0.000002271 10 6 -0.000005765 -0.000046901 -0.000012276 11 6 0.000022399 0.000015412 -0.000012306 12 1 0.000015654 -0.000004544 0.000002740 13 1 0.000000603 0.000019273 0.000007435 14 1 -0.000027042 -0.000000215 0.000020405 15 1 -0.000020359 -0.000022946 -0.000020803 16 1 0.000016175 0.000004509 0.000005403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080112 RMS 0.000022988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042589 RMS 0.000014099 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 1 2 3 4 DE= -1.17D-06 DEPred=-9.85D-07 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 9.22D-03 DXNew= 5.1074D-01 2.7673D-02 Trust test= 1.19D+00 RLast= 9.22D-03 DXMaxT set to 3.04D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00672 0.01391 0.01616 0.01832 0.02005 Eigenvalues --- 0.02051 0.02133 0.02286 0.02478 0.02686 Eigenvalues --- 0.02818 0.02908 0.04476 0.15144 0.15985 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16024 0.21864 0.22321 0.24320 0.24996 Eigenvalues --- 0.25013 0.32984 0.34106 0.34655 0.34801 Eigenvalues --- 0.34804 0.34961 0.35064 0.35399 0.35889 Eigenvalues --- 0.35930 0.36055 0.36586 0.53083 0.54870 Eigenvalues --- 0.56293 0.56846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.76954912D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.48250 -0.37934 -0.06331 -0.03984 Iteration 1 RMS(Cart)= 0.00239879 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53838 0.00003 0.00006 0.00008 0.00013 2.53851 R2 2.04069 0.00000 -0.00033 0.00017 -0.00017 2.04053 R3 2.04005 -0.00001 -0.00017 0.00005 -0.00012 2.03993 R4 2.81093 -0.00001 0.00001 -0.00006 -0.00005 2.81088 R5 2.78454 0.00001 0.00002 0.00001 0.00003 2.78457 R6 2.53851 -0.00003 -0.00003 0.00000 -0.00003 2.53848 R7 2.78454 0.00000 0.00006 -0.00004 0.00002 2.78456 R8 2.04063 0.00000 -0.00003 0.00005 0.00002 2.04065 R9 2.03999 0.00000 0.00004 0.00000 0.00004 2.04003 R10 2.05953 0.00000 -0.00007 0.00005 -0.00002 2.05952 R11 2.54504 0.00000 -0.00005 0.00002 -0.00003 2.54500 R12 2.54504 0.00000 -0.00005 0.00002 -0.00003 2.54501 R13 2.05951 0.00001 -0.00002 0.00006 0.00004 2.05955 R14 2.75625 0.00001 0.00006 0.00002 0.00008 2.75633 R15 2.05732 -0.00002 -0.00013 -0.00002 -0.00015 2.05717 R16 2.05719 0.00001 0.00004 0.00004 0.00008 2.05727 A1 2.15878 -0.00002 -0.00027 -0.00001 -0.00028 2.15850 A2 2.15361 -0.00003 -0.00013 -0.00022 -0.00035 2.15326 A3 1.97079 0.00004 0.00042 0.00023 0.00064 1.97142 A4 2.14209 0.00001 0.00009 -0.00002 0.00007 2.14215 A5 2.09880 0.00000 -0.00001 -0.00006 -0.00006 2.09874 A6 2.04222 -0.00001 -0.00007 0.00008 0.00000 2.04222 A7 2.14208 0.00001 0.00001 0.00002 0.00002 2.14211 A8 2.04213 0.00001 0.00003 0.00011 0.00014 2.04227 A9 2.09890 -0.00002 -0.00003 -0.00012 -0.00015 2.09875 A10 2.15842 0.00001 0.00015 0.00007 0.00020 2.15862 A11 2.15317 0.00001 0.00021 0.00002 0.00021 2.15337 A12 1.97159 -0.00002 -0.00029 -0.00009 -0.00040 1.97118 A13 2.03119 0.00000 -0.00006 -0.00004 -0.00010 2.03109 A14 2.13007 0.00000 0.00006 0.00007 0.00013 2.13019 A15 2.12189 0.00000 0.00000 -0.00003 -0.00002 2.12187 A16 2.13008 0.00001 0.00011 0.00005 0.00016 2.13024 A17 2.03128 -0.00002 -0.00022 -0.00006 -0.00029 2.03099 A18 2.12178 0.00001 0.00011 0.00002 0.00013 2.12191 A19 2.10614 -0.00002 -0.00019 0.00000 -0.00019 2.10595 A20 2.12958 0.00002 0.00018 0.00004 0.00022 2.12980 A21 2.04747 0.00000 0.00001 -0.00004 -0.00003 2.04744 A22 2.10599 0.00000 0.00012 -0.00001 0.00011 2.10610 A23 2.12971 0.00000 -0.00005 0.00003 -0.00002 2.12969 A24 2.04748 0.00000 -0.00007 -0.00001 -0.00008 2.04740 D1 0.00576 -0.00002 -0.00116 -0.00012 -0.00129 0.00447 D2 -3.12186 -0.00002 -0.00171 -0.00038 -0.00209 -3.12395 D3 -3.14031 -0.00001 -0.00112 0.00001 -0.00111 -3.14141 D4 0.01526 -0.00001 -0.00166 -0.00024 -0.00191 0.01335 D5 0.18013 -0.00002 -0.00137 -0.00279 -0.00416 0.17597 D6 -2.97434 -0.00002 -0.00103 -0.00251 -0.00354 -2.97789 D7 -2.97501 -0.00002 -0.00084 -0.00255 -0.00338 -2.97839 D8 0.15370 -0.00002 -0.00050 -0.00227 -0.00276 0.15093 D9 -0.11337 0.00002 0.00171 0.00158 0.00329 -0.11008 D10 3.01853 0.00003 0.00162 0.00225 0.00387 3.02240 D11 3.04142 0.00001 0.00119 0.00133 0.00253 3.04395 D12 -0.10987 0.00002 0.00110 0.00201 0.00311 -0.10676 D13 0.00550 -0.00001 -0.00028 0.00008 -0.00020 0.00530 D14 -3.14077 0.00001 -0.00029 0.00011 -0.00018 -3.14095 D15 -3.12280 -0.00002 -0.00063 -0.00021 -0.00084 -3.12364 D16 0.01412 0.00000 -0.00064 -0.00018 -0.00082 0.01329 D17 -0.10795 0.00000 -0.00024 0.00120 0.00096 -0.10699 D18 3.04323 0.00000 -0.00011 0.00074 0.00063 3.04386 D19 3.02110 0.00001 0.00009 0.00148 0.00157 3.02266 D20 -0.11091 0.00000 0.00022 0.00101 0.00123 -0.10968 D21 0.00921 -0.00001 -0.00095 -0.00055 -0.00150 0.00771 D22 -3.13109 -0.00002 -0.00036 -0.00151 -0.00186 -3.13296 D23 3.14060 0.00000 -0.00104 0.00016 -0.00088 3.13972 D24 0.00030 -0.00002 -0.00045 -0.00079 -0.00125 -0.00094 D25 0.00723 0.00001 0.00044 0.00028 0.00072 0.00795 D26 -3.13310 0.00001 0.00016 0.00006 0.00022 -3.13288 D27 3.13874 0.00001 0.00030 0.00077 0.00107 3.13981 D28 -0.00158 0.00001 0.00001 0.00055 0.00056 -0.00102 D29 0.04584 0.00000 0.00016 -0.00066 -0.00050 0.04534 D30 -3.09699 0.00001 -0.00040 0.00025 -0.00015 -3.09714 D31 -3.09697 0.00000 0.00043 -0.00045 -0.00002 -3.09699 D32 0.04339 0.00001 -0.00014 0.00046 0.00033 0.04372 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009785 0.001800 NO RMS Displacement 0.002399 0.001200 NO Predicted change in Energy=-4.160065D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319656 2.226577 0.677447 2 6 0 -1.059359 1.126373 0.460879 3 6 0 -0.661464 -0.219998 0.952282 4 6 0 0.354510 -0.408992 1.810505 5 1 0 -2.645472 2.216935 -0.578702 6 1 0 0.615895 2.222436 1.216609 7 6 0 -2.315147 1.215091 -0.304901 8 6 0 -1.447120 -1.368502 0.467561 9 1 0 0.955540 0.392853 2.212895 10 6 0 -2.553446 -1.211441 -0.284193 11 6 0 -3.015018 0.120388 -0.659242 12 1 0 -1.089846 -2.356402 0.757772 13 1 0 -3.138053 -2.059941 -0.635410 14 1 0 -3.938617 0.186033 -1.231810 15 1 0 -0.598576 3.208336 0.325827 16 1 0 0.652480 -1.381088 2.173333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343321 0.000000 3 C 2.485578 1.487451 0.000000 4 C 2.946955 2.485530 1.343305 0.000000 5 H 2.643374 2.187649 3.495546 4.647978 0.000000 6 H 1.079800 2.139850 2.768934 2.710248 3.722860 7 C 2.443378 1.473531 2.524808 3.773547 1.089850 8 C 3.773569 2.524838 1.473524 2.443364 3.922509 9 H 2.710400 2.769012 2.139961 1.079866 4.907910 10 C 4.211240 2.872770 2.468082 3.672587 3.442233 11 C 3.672568 2.468052 2.872645 4.211130 2.130390 12 H 4.647940 3.495540 2.187595 2.643259 5.012140 13 H 5.295394 3.959220 3.469820 4.572322 4.305522 14 H 4.572304 3.469808 3.959148 5.295345 2.494662 15 H 1.079483 2.136616 3.485667 4.024637 2.447618 16 H 4.024670 3.485721 2.136714 1.079538 5.603209 6 7 8 9 10 6 H 0.000000 7 C 3.452643 0.000000 8 C 4.208556 2.832865 0.000000 9 H 2.110762 4.208654 3.452729 0.000000 10 C 4.908018 2.438293 1.346759 4.595889 0.000000 11 C 4.595754 1.346757 2.438193 4.908028 1.458588 12 H 4.907733 3.922525 1.089868 3.722821 2.130435 13 H 5.988393 3.392970 2.133984 5.557567 1.088610 14 H 5.557452 2.133958 3.392934 5.988451 2.183944 15 H 1.800120 2.705080 4.656991 3.728706 4.871147 16 H 3.728545 4.657102 2.705205 1.800077 4.043040 11 12 13 14 15 11 C 0.000000 12 H 3.442195 0.000000 13 H 2.183928 2.494794 0.000000 14 H 1.088659 4.305567 2.457843 0.000000 15 H 4.042892 5.603056 5.926859 4.766175 0.000000 16 H 4.871186 2.447601 4.766342 5.926976 5.103061 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 -1.746385 1.469123 0.113021 2 6 0 -0.620784 0.743692 0.006803 3 6 0 -0.620722 -0.743695 -0.007028 4 6 0 -1.746315 -1.469159 -0.112896 5 1 0 0.671057 2.500319 -0.169887 6 1 0 -2.731725 1.036124 0.200109 7 6 0 0.688262 1.413853 -0.085821 8 6 0 0.688323 -1.413806 0.085849 9 1 0 -2.731745 -1.036288 -0.200427 10 6 0 1.846455 -0.727004 0.057681 11 6 0 1.846370 0.727014 -0.057681 12 1 0 0.671033 -2.500284 0.169997 13 1 0 2.813526 -1.223158 0.118317 14 1 0 2.813446 1.223278 -0.118205 15 1 0 -1.758382 2.548484 0.123950 16 1 0 -1.758437 -2.548578 -0.123423 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2114317 2.3561441 1.3646400 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 186.6819805606 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000069 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) = 0.872970668329E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-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 -0.000051064 -0.000034678 -0.000000900 2 6 -0.000009749 0.000000943 0.000010462 3 6 0.000032453 0.000010799 -0.000035561 4 6 -0.000007445 -0.000015345 0.000017806 5 1 0.000000606 0.000009094 -0.000018454 6 1 0.000036495 0.000007691 0.000012801 7 6 0.000026504 -0.000004212 -0.000000737 8 6 -0.000003597 -0.000001781 0.000038465 9 1 0.000004648 0.000006370 -0.000008432 10 6 0.000020867 0.000035063 -0.000021748 11 6 -0.000027044 -0.000016219 0.000006496 12 1 -0.000015314 -0.000009820 0.000007238 13 1 -0.000008996 -0.000011818 0.000002775 14 1 0.000007279 -0.000001296 -0.000000711 15 1 -0.000007189 0.000024337 0.000006958 16 1 0.000001546 0.000000873 -0.000016459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051064 RMS 0.000018368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037982 RMS 0.000010606 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 1 2 3 4 5 DE= -6.17D-07 DEPred=-4.16D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.10D-02 DXMaxT set to 3.04D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00271 0.01437 0.01677 0.01865 0.02012 Eigenvalues --- 0.02067 0.02138 0.02426 0.02487 0.02816 Eigenvalues --- 0.02829 0.03410 0.04425 0.15908 0.15992 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16011 Eigenvalues --- 0.16523 0.22163 0.22416 0.24385 0.24998 Eigenvalues --- 0.25017 0.33017 0.34108 0.34793 0.34799 Eigenvalues --- 0.34935 0.35009 0.35086 0.35842 0.35926 Eigenvalues --- 0.36034 0.36504 0.37014 0.53086 0.54976 Eigenvalues --- 0.56507 0.56751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.97710368D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57253 -0.47549 -0.08180 -0.00911 -0.00614 Iteration 1 RMS(Cart)= 0.00333026 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000472 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 2.53851 -0.00001 0.00009 0.00000 0.00009 2.53860 R2 2.04053 0.00004 -0.00015 0.00009 -0.00006 2.04046 R3 2.03993 0.00002 -0.00010 0.00005 -0.00005 2.03988 R4 2.81088 0.00000 -0.00003 0.00001 -0.00002 2.81085 R5 2.78457 0.00000 0.00002 -0.00002 -0.00001 2.78456 R6 2.53848 0.00000 -0.00002 0.00004 0.00001 2.53849 R7 2.78456 0.00000 0.00002 0.00001 0.00003 2.78459 R8 2.04065 0.00000 0.00001 0.00002 0.00003 2.04068 R9 2.04003 -0.00001 0.00003 0.00000 0.00003 2.04006 R10 2.05952 0.00001 -0.00002 0.00003 0.00001 2.05953 R11 2.54500 0.00001 -0.00003 -0.00001 -0.00004 2.54496 R12 2.54501 0.00001 -0.00003 -0.00001 -0.00004 2.54497 R13 2.05955 0.00001 0.00002 0.00002 0.00005 2.05960 R14 2.75633 -0.00001 0.00006 -0.00004 0.00001 2.75635 R15 2.05717 0.00001 -0.00011 0.00002 -0.00009 2.05708 R16 2.05727 -0.00001 0.00005 -0.00001 0.00005 2.05731 A1 2.15850 0.00001 -0.00021 0.00000 -0.00021 2.15829 A2 2.15326 0.00000 -0.00023 -0.00004 -0.00027 2.15298 A3 1.97142 -0.00001 0.00044 0.00004 0.00048 1.97190 A4 2.14215 0.00000 0.00005 0.00000 0.00006 2.14221 A5 2.09874 -0.00001 -0.00004 -0.00010 -0.00013 2.09860 A6 2.04222 0.00001 -0.00001 0.00010 0.00009 2.04231 A7 2.14211 0.00001 0.00001 0.00003 0.00004 2.14215 A8 2.04227 0.00000 0.00008 0.00008 0.00016 2.04243 A9 2.09875 -0.00001 -0.00009 -0.00011 -0.00020 2.09855 A10 2.15862 0.00000 0.00014 0.00002 0.00015 2.15877 A11 2.15337 -0.00001 0.00016 0.00000 0.00016 2.15353 A12 1.97118 0.00001 -0.00028 -0.00002 -0.00031 1.97088 A13 2.03109 0.00000 -0.00007 -0.00001 -0.00008 2.03101 A14 2.13019 0.00000 0.00008 0.00007 0.00015 2.13034 A15 2.12187 0.00000 -0.00001 -0.00006 -0.00007 2.12180 A16 2.13024 -0.00001 0.00011 0.00004 0.00015 2.13039 A17 2.03099 0.00002 -0.00021 0.00003 -0.00017 2.03082 A18 2.12191 -0.00001 0.00010 -0.00008 0.00002 2.12193 A19 2.10595 0.00001 -0.00014 0.00004 -0.00011 2.10584 A20 2.12980 -0.00001 0.00016 -0.00002 0.00014 2.12993 A21 2.04744 0.00000 -0.00001 -0.00001 -0.00003 2.04741 A22 2.10610 -0.00001 0.00008 -0.00001 0.00007 2.10617 A23 2.12969 0.00000 -0.00002 0.00001 -0.00001 2.12967 A24 2.04740 0.00000 -0.00006 0.00000 -0.00006 2.04735 D1 0.00447 0.00001 -0.00094 0.00014 -0.00080 0.00367 D2 -3.12395 0.00000 -0.00151 -0.00018 -0.00169 -3.12564 D3 -3.14141 0.00001 -0.00082 0.00021 -0.00061 3.14117 D4 0.01335 0.00001 -0.00140 -0.00010 -0.00150 0.01186 D5 0.17597 -0.00001 -0.00268 -0.00285 -0.00554 0.17044 D6 -2.97789 -0.00002 -0.00220 -0.00290 -0.00510 -2.98298 D7 -2.97839 -0.00001 -0.00212 -0.00255 -0.00467 -2.98307 D8 0.15093 -0.00002 -0.00164 -0.00259 -0.00423 0.14670 D9 -0.11008 0.00001 0.00221 0.00243 0.00464 -0.10544 D10 3.02240 0.00001 0.00251 0.00227 0.00478 3.02718 D11 3.04395 0.00001 0.00167 0.00213 0.00380 3.04775 D12 -0.10676 0.00001 0.00197 0.00197 0.00394 -0.10282 D13 0.00530 -0.00001 -0.00012 -0.00015 -0.00027 0.00503 D14 -3.14095 0.00001 -0.00013 0.00004 -0.00010 -3.14104 D15 -3.12364 0.00000 -0.00062 -0.00010 -0.00072 -3.12437 D16 0.01329 0.00002 -0.00063 0.00008 -0.00055 0.01274 D17 -0.10699 0.00002 0.00048 0.00186 0.00233 -0.10465 D18 3.04386 0.00002 0.00032 0.00160 0.00191 3.04577 D19 3.02266 0.00001 0.00095 0.00182 0.00276 3.02543 D20 -0.10968 0.00001 0.00079 0.00156 0.00234 -0.10734 D21 0.00771 0.00000 -0.00103 -0.00042 -0.00145 0.00626 D22 -3.13296 0.00000 -0.00112 -0.00010 -0.00122 -3.13417 D23 3.13972 0.00000 -0.00072 -0.00059 -0.00131 3.13841 D24 -0.00094 0.00000 -0.00080 -0.00027 -0.00107 -0.00202 D25 0.00795 -0.00001 0.00050 -0.00030 0.00020 0.00815 D26 -3.13288 0.00000 0.00016 -0.00014 0.00002 -3.13286 D27 3.13981 0.00000 0.00067 -0.00003 0.00064 3.14045 D28 -0.00102 0.00000 0.00033 0.00013 0.00046 -0.00055 D29 0.04534 0.00000 -0.00025 -0.00047 -0.00072 0.04461 D30 -3.09714 0.00000 -0.00017 -0.00078 -0.00095 -3.09809 D31 -3.09699 -0.00001 0.00007 -0.00062 -0.00055 -3.09754 D32 0.04372 -0.00001 0.00016 -0.00093 -0.00078 0.04294 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.011650 0.001800 NO RMS Displacement 0.003330 0.001200 NO Predicted change in Energy=-3.425234D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321472 2.227271 0.680455 2 6 0 -1.059341 1.126392 0.460787 3 6 0 -0.661302 -0.220027 0.951902 4 6 0 0.356491 -0.409421 1.807889 5 1 0 -2.642239 2.216437 -0.584116 6 1 0 0.612216 2.223569 1.222774 7 6 0 -2.313693 1.214809 -0.307371 8 6 0 -1.448414 -1.368399 0.469188 9 1 0 0.959299 0.392022 2.208459 10 6 0 -2.554622 -1.211463 -0.282730 11 6 0 -3.014512 0.120262 -0.660238 12 1 0 -1.091944 -2.356203 0.760801 13 1 0 -3.140270 -2.059814 -0.632422 14 1 0 -3.937634 0.185911 -1.233619 15 1 0 -0.600534 3.208828 0.328469 16 1 0 0.654622 -1.381518 2.170623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343368 0.000000 3 C 2.485646 1.487439 0.000000 4 C 2.946674 2.485556 1.343312 0.000000 5 H 2.642956 2.187599 3.495686 4.648570 0.000000 6 H 1.079767 2.139748 2.768823 2.709315 3.722416 7 C 2.443322 1.473528 2.524861 3.773902 1.089857 8 C 3.774053 2.524962 1.473539 2.443244 3.922464 9 H 2.709854 2.769217 2.140067 1.079881 4.908976 10 C 4.211838 2.873021 2.468182 3.672675 3.442239 11 C 3.672793 2.468135 2.872697 4.211399 2.130336 12 H 4.648475 3.495646 2.187514 2.642786 5.012111 13 H 5.296071 3.959455 3.469896 4.572336 4.305426 14 H 4.572467 3.469883 3.959247 5.295725 2.494582 15 H 1.079455 2.136481 3.485600 4.024464 2.446673 16 H 4.024515 3.485803 2.136819 1.079551 5.603852 6 7 8 9 10 6 H 0.000000 7 C 3.452519 0.000000 8 C 4.209076 2.832794 0.000000 9 H 2.108697 4.209377 3.452713 0.000000 10 C 4.908650 2.438330 1.346739 4.596175 0.000000 11 C 4.595953 1.346735 2.438110 4.908609 1.458596 12 H 4.908349 3.922473 1.089892 3.722372 2.130449 13 H 5.989179 3.392940 2.134004 5.557748 1.088562 14 H 5.557612 2.133952 3.392882 5.989185 2.183934 15 H 1.800356 2.704685 4.657222 3.728517 4.871447 16 H 3.727850 4.657495 2.705145 1.799918 4.043155 11 12 13 14 15 11 C 0.000000 12 H 3.442165 0.000000 13 H 2.183877 2.494906 0.000000 14 H 1.088683 4.305579 2.457745 0.000000 15 H 4.042780 5.603389 5.927239 4.765961 0.000000 16 H 4.871515 2.447059 4.766377 5.927437 5.102962 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 -1.746845 1.469113 0.109479 2 6 0 -0.620857 0.743671 0.006892 3 6 0 -0.620626 -0.743706 -0.006714 4 6 0 -1.746346 -1.469394 -0.109759 5 1 0 0.671085 2.500789 -0.163425 6 1 0 -2.732384 1.035912 0.192828 7 6 0 0.688273 1.414049 -0.082863 8 6 0 0.688596 -1.413845 0.083677 9 1 0 -2.732163 -1.036861 -0.194751 10 6 0 1.846708 -0.727037 0.055803 11 6 0 1.846409 0.727230 -0.056495 12 1 0 0.671312 -2.500475 0.166145 13 1 0 2.813842 -1.223187 0.114581 14 1 0 2.813460 1.223714 -0.116028 15 1 0 -1.758566 2.548446 0.120721 16 1 0 -1.758456 -2.548827 -0.120189 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2117939 2.3561148 1.3643709 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 186.6811634948 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000043 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) = 0.872965747849E-01 A.U. after 9 cycles NFock= 8 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 -0.000095136 -0.000101044 -0.000021304 2 6 -0.000014017 0.000013795 0.000024191 3 6 0.000036794 0.000002321 -0.000036342 4 6 0.000019852 -0.000018089 0.000036020 5 1 -0.000017915 0.000012163 0.000003794 6 1 0.000062069 0.000032574 -0.000000518 7 6 0.000054307 0.000008514 -0.000018958 8 6 0.000027775 -0.000013619 0.000052100 9 1 -0.000011302 0.000015755 -0.000015914 10 6 0.000010426 0.000083918 -0.000005141 11 6 -0.000044766 -0.000043604 -0.000017389 12 1 -0.000032265 -0.000008591 0.000010069 13 1 -0.000013299 -0.000033023 -0.000002929 14 1 0.000021848 -0.000000302 -0.000007080 15 1 0.000008612 0.000050541 0.000029073 16 1 -0.000012980 -0.000001310 -0.000029670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101044 RMS 0.000034579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053299 RMS 0.000018493 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 1 2 3 4 5 6 DE= -4.92D-07 DEPred=-3.43D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.45D-02 DXMaxT set to 3.04D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00114 0.01499 0.01690 0.01878 0.02019 Eigenvalues --- 0.02084 0.02161 0.02429 0.02534 0.02814 Eigenvalues --- 0.02843 0.03987 0.04394 0.15988 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.18370 0.22251 0.22867 0.24540 0.24980 Eigenvalues --- 0.25002 0.33048 0.34129 0.34792 0.34801 Eigenvalues --- 0.34952 0.35077 0.35142 0.35825 0.35925 Eigenvalues --- 0.36032 0.36523 0.37649 0.53089 0.55201 Eigenvalues --- 0.56605 0.57070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.96573914D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.32638 -1.38122 -0.07135 0.11929 0.00690 Iteration 1 RMS(Cart)= 0.00660634 RMS(Int)= 0.00001058 Iteration 2 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53860 -0.00003 0.00009 0.00003 0.00012 2.53872 R2 2.04046 0.00005 -0.00004 0.00005 0.00001 2.04047 R3 2.03988 0.00003 -0.00004 0.00003 -0.00001 2.03986 R4 2.81085 0.00001 -0.00002 -0.00003 -0.00005 2.81080 R5 2.78456 0.00000 0.00000 -0.00001 -0.00002 2.78455 R6 2.53849 -0.00001 0.00000 0.00003 0.00002 2.53852 R7 2.78459 -0.00001 0.00004 -0.00004 0.00000 2.78458 R8 2.04068 0.00000 0.00003 0.00001 0.00004 2.04072 R9 2.04006 -0.00001 0.00002 -0.00001 0.00001 2.04007 R10 2.05953 0.00002 0.00003 0.00003 0.00005 2.05959 R11 2.54496 0.00002 -0.00004 0.00002 -0.00002 2.54494 R12 2.54497 0.00002 -0.00004 0.00001 -0.00002 2.54495 R13 2.05960 0.00000 0.00006 0.00001 0.00006 2.05966 R14 2.75635 -0.00002 0.00000 -0.00003 -0.00002 2.75632 R15 2.05708 0.00003 -0.00009 0.00004 -0.00005 2.05703 R16 2.05731 -0.00001 0.00005 -0.00001 0.00004 2.05735 A1 2.15829 0.00002 -0.00022 0.00004 -0.00018 2.15811 A2 2.15298 0.00003 -0.00030 0.00006 -0.00025 2.15274 A3 1.97190 -0.00005 0.00053 -0.00010 0.00042 1.97233 A4 2.14221 0.00000 0.00006 -0.00003 0.00004 2.14225 A5 2.09860 -0.00001 -0.00017 -0.00009 -0.00026 2.09834 A6 2.04231 0.00001 0.00012 0.00013 0.00024 2.04255 A7 2.14215 0.00001 0.00006 0.00000 0.00006 2.14221 A8 2.04243 0.00000 0.00020 0.00012 0.00030 2.04273 A9 2.09855 -0.00001 -0.00025 -0.00011 -0.00035 2.09819 A10 2.15877 -0.00002 0.00017 -0.00003 0.00014 2.15891 A11 2.15353 -0.00002 0.00016 -0.00003 0.00014 2.15367 A12 1.97088 0.00003 -0.00033 0.00005 -0.00028 1.97060 A13 2.03101 0.00001 -0.00009 -0.00001 -0.00010 2.03091 A14 2.13034 0.00000 0.00019 0.00008 0.00026 2.13061 A15 2.12180 -0.00001 -0.00010 -0.00007 -0.00016 2.12164 A16 2.13039 -0.00001 0.00018 0.00006 0.00023 2.13063 A17 2.03082 0.00003 -0.00017 0.00002 -0.00015 2.03067 A18 2.12193 -0.00002 0.00000 -0.00008 -0.00008 2.12186 A19 2.10584 0.00003 -0.00010 0.00005 -0.00005 2.10579 A20 2.12993 -0.00002 0.00014 -0.00006 0.00008 2.13002 A21 2.04741 0.00000 -0.00004 0.00001 -0.00003 2.04738 A22 2.10617 -0.00002 0.00007 -0.00002 0.00005 2.10621 A23 2.12967 0.00001 -0.00001 0.00000 -0.00001 2.12966 A24 2.04735 0.00001 -0.00006 0.00003 -0.00004 2.04731 D1 0.00367 0.00002 -0.00088 0.00023 -0.00065 0.00302 D2 -3.12564 0.00002 -0.00191 -0.00002 -0.00193 -3.12757 D3 3.14117 0.00002 -0.00052 0.00023 -0.00029 3.14088 D4 0.01186 0.00003 -0.00155 -0.00002 -0.00157 0.01029 D5 0.17044 -0.00001 -0.00669 -0.00415 -0.01083 0.15960 D6 -2.98298 -0.00002 -0.00646 -0.00357 -0.01004 -2.99302 D7 -2.98307 -0.00001 -0.00569 -0.00391 -0.00960 -2.99266 D8 0.14670 -0.00003 -0.00547 -0.00333 -0.00880 0.13790 D9 -0.10544 0.00000 0.00561 0.00227 0.00788 -0.09756 D10 3.02718 0.00001 0.00587 0.00264 0.00851 3.03568 D11 3.04775 0.00000 0.00464 0.00203 0.00667 3.05442 D12 -0.10282 0.00001 0.00489 0.00240 0.00730 -0.09552 D13 0.00503 -0.00001 -0.00062 0.00024 -0.00039 0.00464 D14 -3.14104 0.00001 -0.00002 0.00007 0.00004 -3.14100 D15 -3.12437 0.00000 -0.00086 -0.00036 -0.00122 -3.12558 D16 0.01274 0.00002 -0.00026 -0.00053 -0.00078 0.01196 D17 -0.10465 0.00003 0.00318 0.00216 0.00534 -0.09931 D18 3.04577 0.00003 0.00262 0.00218 0.00480 3.05057 D19 3.02543 0.00001 0.00340 0.00272 0.00612 3.03155 D20 -0.10734 0.00001 0.00284 0.00274 0.00558 -0.10176 D21 0.00626 0.00001 -0.00166 -0.00008 -0.00174 0.00451 D22 -3.13417 0.00001 -0.00150 -0.00035 -0.00185 -3.13603 D23 3.13841 0.00002 -0.00139 0.00031 -0.00108 3.13733 D24 -0.00202 0.00001 -0.00123 0.00004 -0.00119 -0.00321 D25 0.00815 -0.00001 0.00011 0.00017 0.00027 0.00842 D26 -3.13286 -0.00001 -0.00003 -0.00010 -0.00013 -3.13299 D27 3.14045 -0.00001 0.00069 0.00015 0.00084 3.14130 D28 -0.00055 -0.00001 0.00055 -0.00012 0.00044 -0.00012 D29 0.04461 -0.00001 -0.00098 -0.00129 -0.00227 0.04234 D30 -3.09809 -0.00001 -0.00113 -0.00103 -0.00217 -3.10026 D31 -3.09754 -0.00001 -0.00084 -0.00104 -0.00188 -3.09942 D32 0.04294 -0.00001 -0.00100 -0.00078 -0.00178 0.04117 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.021103 0.001800 NO RMS Displacement 0.006606 0.001200 NO Predicted change in Energy=-4.462389D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325116 2.228514 0.686392 2 6 0 -1.059483 1.126410 0.460823 3 6 0 -0.661026 -0.220103 0.951265 4 6 0 0.360549 -0.410241 1.802590 5 1 0 -2.636428 2.215500 -0.593926 6 1 0 0.605523 2.225684 1.233941 7 6 0 -2.310900 1.214257 -0.312155 8 6 0 -1.451140 -1.368178 0.472769 9 1 0 0.966731 0.390552 2.199409 10 6 0 -2.556877 -1.211430 -0.279859 11 6 0 -3.013189 0.119956 -0.662816 12 1 0 -1.096892 -2.355810 0.767775 13 1 0 -3.144557 -2.059612 -0.626456 14 1 0 -3.935019 0.185557 -1.238317 15 1 0 -0.604637 3.210002 0.334602 16 1 0 0.659113 -1.382402 2.164813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343432 0.000000 3 C 2.485703 1.487413 0.000000 4 C 2.946025 2.485583 1.343325 0.000000 5 H 2.642262 2.187549 3.495997 4.649696 0.000000 6 H 1.079771 2.139710 2.768741 2.707669 3.721753 7 C 2.443185 1.473519 2.525015 3.774623 1.089886 8 C 3.774885 2.525175 1.473538 2.443007 3.922435 9 H 2.708541 2.769424 2.140177 1.079904 4.910796 10 C 4.212792 2.873377 2.468328 3.672856 3.442211 11 C 3.673162 2.468296 2.872902 4.212059 2.130258 12 H 4.649547 3.495923 2.187439 2.642010 5.012113 13 H 5.297249 3.959854 3.470003 4.572358 4.305327 14 H 4.572700 3.470013 3.959528 5.296602 2.494443 15 H 1.079448 2.136393 3.485553 4.024019 2.445276 16 H 4.024072 3.485870 2.136915 1.079557 5.605010 6 7 8 9 10 6 H 0.000000 7 C 3.452379 0.000000 8 C 4.210117 2.832713 0.000000 9 H 2.104830 4.210619 3.452610 0.000000 10 C 4.909798 2.438341 1.346727 4.596622 0.000000 11 C 4.596396 1.346725 2.438051 4.909717 1.458583 12 H 4.909747 3.922428 1.089925 3.721642 2.130422 13 H 5.990654 3.392932 2.134019 5.558013 1.088535 14 H 5.557940 2.133955 3.392870 5.990588 2.183917 15 H 1.800605 2.704187 4.657831 3.727734 4.872152 16 H 3.726618 4.658217 2.704881 1.799776 4.043296 11 12 13 14 15 11 C 0.000000 12 H 3.442121 0.000000 13 H 2.183826 2.494904 0.000000 14 H 1.088704 4.305568 2.457639 0.000000 15 H 4.042815 5.604304 5.928209 4.765794 0.000000 16 H 4.872203 2.445974 4.766308 5.928393 5.102638 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 -1.747528 1.469154 0.102503 2 6 0 -0.620898 0.743650 0.006800 3 6 0 -0.620514 -0.743707 -0.006169 4 6 0 -1.746597 -1.469675 -0.103281 5 1 0 0.671353 2.501577 -0.151791 6 1 0 -2.733507 1.035801 0.179691 7 6 0 0.688423 1.414380 -0.077200 8 6 0 0.688965 -1.414023 0.078997 9 1 0 -2.733024 -1.037511 -0.183196 10 6 0 1.847071 -0.727191 0.052084 11 6 0 1.846607 0.727563 -0.053547 12 1 0 0.671810 -2.500997 0.157301 13 1 0 2.814282 -1.223562 0.107129 14 1 0 2.813645 1.224419 -0.110544 15 1 0 -1.759042 2.548484 0.113450 16 1 0 -1.758690 -2.549119 -0.113157 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2125377 2.3560679 1.3638610 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 186.6795618023 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000001 -0.000040 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) = 0.872957670560E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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 -0.000130172 -0.000154452 -0.000038394 2 6 -0.000013426 0.000037802 0.000028086 3 6 0.000039591 -0.000012242 -0.000048633 4 6 0.000062261 -0.000019317 0.000056064 5 1 -0.000029435 0.000009182 0.000022922 6 1 0.000069333 0.000055788 -0.000016567 7 6 0.000061139 0.000019542 -0.000024298 8 6 0.000034806 -0.000024908 0.000063745 9 1 -0.000027113 0.000022741 -0.000020601 10 6 0.000012319 0.000119569 -0.000008926 11 6 -0.000061455 -0.000062225 -0.000008841 12 1 -0.000046639 -0.000004534 0.000013207 13 1 -0.000015432 -0.000046689 -0.000004271 14 1 0.000042866 0.000000239 -0.000024869 15 1 0.000029128 0.000063942 0.000046924 16 1 -0.000027771 -0.000004437 -0.000035549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154452 RMS 0.000049331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089180 RMS 0.000025889 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 1 2 3 4 5 6 7 DE= -8.08D-07 DEPred=-4.46D-07 R= 1.81D+00 Trust test= 1.81D+00 RLast= 2.79D-02 DXMaxT set to 3.04D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00050 0.01521 0.01703 0.01893 0.02018 Eigenvalues --- 0.02091 0.02179 0.02417 0.02604 0.02812 Eigenvalues --- 0.02853 0.03882 0.04625 0.15977 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16008 0.16020 Eigenvalues --- 0.19358 0.22234 0.22827 0.24603 0.24953 Eigenvalues --- 0.25037 0.33193 0.34125 0.34758 0.34801 Eigenvalues --- 0.34941 0.35055 0.35288 0.35634 0.35908 Eigenvalues --- 0.36012 0.36308 0.37038 0.53090 0.55119 Eigenvalues --- 0.56614 0.57200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.36978414D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.71023 -4.93712 -0.38998 1.63486 -0.01798 Iteration 1 RMS(Cart)= 0.01928301 RMS(Int)= 0.00008468 Iteration 2 RMS(Cart)= 0.00014718 RMS(Int)= 0.00002077 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53872 -0.00005 0.00012 0.00003 0.00015 2.53887 R2 2.04047 0.00005 0.00037 -0.00015 0.00022 2.04069 R3 2.03986 0.00004 0.00020 -0.00011 0.00009 2.03995 R4 2.81080 0.00002 -0.00007 0.00006 -0.00003 2.81078 R5 2.78455 0.00000 -0.00011 0.00000 -0.00012 2.78443 R6 2.53852 0.00001 0.00013 0.00006 0.00019 2.53870 R7 2.78458 -0.00001 -0.00007 0.00000 -0.00008 2.78450 R8 2.04072 -0.00001 0.00009 -0.00003 0.00007 2.04079 R9 2.04007 -0.00002 -0.00005 0.00001 -0.00004 2.04003 R10 2.05959 0.00001 0.00021 -0.00005 0.00016 2.05974 R11 2.54494 0.00003 0.00003 -0.00001 0.00003 2.54497 R12 2.54495 0.00002 0.00001 0.00001 0.00003 2.54497 R13 2.05966 -0.00001 0.00011 -0.00002 0.00009 2.05975 R14 2.75632 -0.00004 -0.00023 -0.00004 -0.00025 2.75607 R15 2.05703 0.00005 0.00016 -0.00003 0.00013 2.05716 R16 2.05735 -0.00002 -0.00003 0.00001 -0.00002 2.05733 A1 2.15811 0.00004 0.00005 0.00005 0.00010 2.15822 A2 2.15274 0.00005 -0.00001 0.00010 0.00009 2.15282 A3 1.97233 -0.00009 -0.00004 -0.00015 -0.00019 1.97214 A4 2.14225 -0.00001 -0.00004 0.00004 0.00004 2.14229 A5 2.09834 -0.00001 -0.00071 -0.00012 -0.00079 2.09755 A6 2.04255 0.00002 0.00077 0.00009 0.00077 2.04332 A7 2.14221 0.00001 0.00012 -0.00004 0.00013 2.14234 A8 2.04273 -0.00001 0.00071 0.00010 0.00072 2.04346 A9 2.09819 0.00000 -0.00082 -0.00006 -0.00084 2.09735 A10 2.15891 -0.00003 0.00002 -0.00003 -0.00001 2.15891 A11 2.15367 -0.00003 -0.00001 -0.00002 -0.00003 2.15364 A12 1.97060 0.00006 -0.00001 0.00005 0.00004 1.97064 A13 2.03091 0.00001 -0.00010 -0.00005 -0.00013 2.03078 A14 2.13061 -0.00001 0.00058 0.00007 0.00060 2.13121 A15 2.12164 -0.00001 -0.00046 -0.00002 -0.00046 2.12117 A16 2.13063 -0.00002 0.00042 0.00014 0.00050 2.13113 A17 2.03067 0.00004 0.00010 -0.00012 0.00001 2.03068 A18 2.12186 -0.00002 -0.00051 -0.00001 -0.00050 2.12136 A19 2.10579 0.00004 0.00024 -0.00004 0.00018 2.10597 A20 2.13002 -0.00004 -0.00021 0.00000 -0.00020 2.12981 A21 2.04738 0.00000 -0.00002 0.00003 0.00002 2.04740 A22 2.10621 -0.00002 -0.00009 0.00006 -0.00005 2.10616 A23 2.12966 0.00000 0.00002 -0.00006 -0.00003 2.12963 A24 2.04731 0.00001 0.00007 0.00001 0.00008 2.04739 D1 0.00302 0.00003 0.00062 -0.00059 0.00003 0.00305 D2 -3.12757 0.00004 -0.00175 -0.00073 -0.00248 -3.13005 D3 3.14088 0.00003 0.00145 -0.00053 0.00092 -3.14139 D4 0.01029 0.00003 -0.00093 -0.00066 -0.00159 0.00870 D5 0.15960 0.00000 -0.02674 -0.00397 -0.03071 0.12889 D6 -2.99302 -0.00002 -0.02527 -0.00371 -0.02898 -3.02200 D7 -2.99266 -0.00001 -0.02445 -0.00385 -0.02829 -3.02095 D8 0.13790 -0.00003 -0.02297 -0.00358 -0.02655 0.11135 D9 -0.09756 -0.00001 0.01827 0.00184 0.02011 -0.07745 D10 3.03568 -0.00001 0.01947 0.00201 0.02148 3.05717 D11 3.05442 0.00000 0.01603 0.00172 0.01775 3.07217 D12 -0.09552 0.00000 0.01723 0.00188 0.01912 -0.07640 D13 0.00464 -0.00001 -0.00075 -0.00014 -0.00090 0.00374 D14 -3.14100 0.00000 0.00057 -0.00048 0.00009 -3.14091 D15 -3.12558 0.00001 -0.00228 -0.00042 -0.00270 -3.12828 D16 0.01196 0.00002 -0.00095 -0.00075 -0.00171 0.01025 D17 -0.09931 0.00004 0.01538 0.00313 0.01851 -0.08080 D18 3.05057 0.00003 0.01444 0.00240 0.01684 3.06741 D19 3.03155 0.00002 0.01682 0.00338 0.02021 3.05176 D20 -0.10176 0.00001 0.01588 0.00266 0.01853 -0.08322 D21 0.00451 0.00002 -0.00229 0.00054 -0.00176 0.00275 D22 -3.13603 0.00002 -0.00237 0.00049 -0.00188 -3.13791 D23 3.13733 0.00002 -0.00102 0.00071 -0.00031 3.13701 D24 -0.00321 0.00003 -0.00110 0.00066 -0.00044 -0.00365 D25 0.00842 -0.00002 -0.00038 -0.00075 -0.00112 0.00730 D26 -3.13299 -0.00001 -0.00086 -0.00048 -0.00134 -3.13434 D27 3.14130 -0.00001 0.00062 0.00002 0.00064 -3.14125 D28 -0.00012 -0.00001 0.00014 0.00028 0.00042 0.00030 D29 0.04234 -0.00001 -0.00671 -0.00118 -0.00789 0.03445 D30 -3.10026 -0.00001 -0.00664 -0.00114 -0.00777 -3.10803 D31 -3.09942 -0.00001 -0.00625 -0.00143 -0.00768 -3.10710 D32 0.04117 -0.00002 -0.00618 -0.00139 -0.00756 0.03360 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.055483 0.001800 NO RMS Displacement 0.019284 0.001200 NO Predicted change in Energy=-9.944890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335939 2.231778 0.703338 2 6 0 -1.060412 1.126442 0.461683 3 6 0 -0.660235 -0.220415 0.949732 4 6 0 0.372807 -0.412694 1.786774 5 1 0 -2.621152 2.212851 -0.619455 6 1 0 0.587421 2.231607 1.263301 7 6 0 -2.303370 1.212714 -0.324885 8 6 0 -1.459665 -1.367383 0.484374 9 1 0 0.988393 0.386521 2.172230 10 6 0 -2.563005 -1.211046 -0.271874 11 6 0 -3.008599 0.118959 -0.671384 12 1 0 -1.113574 -2.354461 0.790874 13 1 0 -3.156459 -2.058923 -0.609470 14 1 0 -3.925022 0.184157 -1.255480 15 1 0 -0.617189 3.213749 0.354140 16 1 0 0.672651 -1.385198 2.146953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343513 0.000000 3 C 2.485786 1.487400 0.000000 4 C 2.944383 2.485744 1.343423 0.000000 5 H 2.640519 2.187477 3.496903 4.652657 0.000000 6 H 1.079885 2.139938 2.769004 2.704147 3.720224 7 C 2.442646 1.473457 2.525550 3.776636 1.089969 8 C 3.776860 2.525685 1.473493 2.442464 3.922445 9 H 2.704898 2.769667 2.140291 1.079939 4.915059 10 C 4.214724 2.873976 2.468644 3.673471 3.441986 11 C 3.673823 2.468662 2.873675 4.214155 2.130069 12 H 4.652523 3.496838 2.187442 2.640380 5.012201 13 H 5.299897 3.960723 3.470209 4.572502 4.305195 14 H 4.572881 3.470236 3.960489 5.299328 2.494034 15 H 1.079494 2.136554 3.485695 4.022888 2.442448 16 H 4.022909 3.485969 2.136970 1.079536 5.607862 6 7 8 9 10 6 H 0.000000 7 C 3.452122 0.000000 8 C 4.213077 2.832603 0.000000 9 H 2.095536 4.213535 3.452250 0.000000 10 C 4.912616 2.438203 1.346741 4.597640 0.000000 11 C 4.597569 1.346740 2.438070 4.912604 1.458450 12 H 4.914122 3.922406 1.089974 3.720134 2.130183 13 H 5.994376 3.392986 2.133970 5.558583 1.088602 14 H 5.558637 2.133938 3.392986 5.994314 2.183842 15 H 1.800629 2.703409 4.659775 3.725126 4.874105 16 H 3.724161 4.660025 2.703934 1.799811 4.043578 11 12 13 14 15 11 C 0.000000 12 H 3.441965 0.000000 13 H 2.183773 2.494330 0.000000 14 H 1.088692 4.305390 2.457524 0.000000 15 H 4.043299 5.607326 5.931062 4.765612 0.000000 16 H 4.874127 2.443159 4.765906 5.931107 5.101782 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 -1.748618 1.469635 0.082600 2 6 0 -0.620739 0.743677 0.005776 3 6 0 -0.620470 -0.743686 -0.004725 4 6 0 -1.747833 -1.470048 -0.083697 5 1 0 0.672626 2.503262 -0.121193 6 1 0 -2.735941 1.036687 0.145066 7 6 0 0.689137 1.415031 -0.061925 8 6 0 0.689528 -1.414767 0.064107 9 1 0 -2.735512 -1.038155 -0.148700 10 6 0 1.847685 -0.727827 0.041793 11 6 0 1.847380 0.728120 -0.043617 12 1 0 0.672981 -2.502741 0.127990 13 1 0 2.814958 -1.225300 0.086034 14 1 0 2.814487 1.225889 -0.090320 15 1 0 -1.760177 2.549036 0.090758 16 1 0 -1.759849 -2.549489 -0.091503 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2143405 2.3560195 1.3625530 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 186.6749203964 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000000 0.000020 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) = 0.872933073792E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-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 -0.000086906 -0.000124700 -0.000025102 2 6 0.000007172 0.000054580 0.000038505 3 6 0.000039819 -0.000034321 -0.000016323 4 6 0.000061941 0.000006064 0.000027779 5 1 -0.000029785 -0.000002824 0.000045896 6 1 0.000020302 0.000049402 -0.000028108 7 6 0.000020668 0.000025202 -0.000045669 8 6 0.000017105 -0.000021498 0.000014967 9 1 -0.000028210 0.000013602 -0.000022153 10 6 -0.000000459 0.000071196 -0.000002367 11 6 -0.000030834 -0.000043471 0.000011753 12 1 -0.000038681 0.000007101 0.000021851 13 1 -0.000004965 -0.000026928 -0.000000251 14 1 0.000040708 0.000000506 -0.000036274 15 1 0.000042059 0.000031661 0.000035264 16 1 -0.000029937 -0.000005572 -0.000019767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124700 RMS 0.000037444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078729 RMS 0.000020926 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 1 2 3 4 5 6 7 8 DE= -2.46D-06 DEPred=-9.94D-07 R= 2.47D+00 TightC=F SS= 1.41D+00 RLast= 8.05D-02 DXNew= 5.1074D-01 2.4163D-01 Trust test= 2.47D+00 RLast= 8.05D-02 DXMaxT set to 3.04D-01 ITU= 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00022 0.01552 0.01708 0.01894 0.02022 Eigenvalues --- 0.02094 0.02191 0.02416 0.02664 0.02799 Eigenvalues --- 0.02856 0.03533 0.04450 0.15934 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.16034 Eigenvalues --- 0.17921 0.21907 0.22408 0.24411 0.24998 Eigenvalues --- 0.25187 0.33322 0.34142 0.34593 0.34801 Eigenvalues --- 0.34875 0.34979 0.35263 0.35483 0.35899 Eigenvalues --- 0.35999 0.36139 0.36692 0.53095 0.54905 Eigenvalues --- 0.56588 0.57258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.17560845D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.62294 -6.90931 4.43771 1.98741 -2.13875 Iteration 1 RMS(Cart)= 0.02909940 RMS(Int)= 0.00019285 Iteration 2 RMS(Cart)= 0.00033411 RMS(Int)= 0.00004690 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53887 -0.00005 0.00018 -0.00010 0.00008 2.53895 R2 2.04069 0.00000 0.00017 -0.00005 0.00012 2.04081 R3 2.03995 0.00001 0.00003 -0.00001 0.00001 2.03996 R4 2.81078 0.00002 0.00003 -0.00003 -0.00006 2.81072 R5 2.78443 0.00001 -0.00017 0.00010 -0.00009 2.78434 R6 2.53870 -0.00001 0.00031 -0.00009 0.00022 2.53892 R7 2.78450 0.00000 -0.00017 0.00007 -0.00012 2.78438 R8 2.04079 -0.00001 0.00004 -0.00002 0.00002 2.04080 R9 2.04003 -0.00001 -0.00007 0.00001 -0.00007 2.03996 R10 2.05974 -0.00001 0.00015 -0.00003 0.00012 2.05986 R11 2.54497 0.00001 0.00008 -0.00004 0.00006 2.54503 R12 2.54497 0.00001 0.00010 -0.00008 0.00004 2.54501 R13 2.05975 -0.00001 0.00007 0.00001 0.00007 2.05982 R14 2.75607 -0.00002 -0.00039 0.00000 -0.00034 2.75573 R15 2.05716 0.00002 0.00022 -0.00006 0.00015 2.05731 R16 2.05733 -0.00001 -0.00006 0.00002 -0.00004 2.05729 A1 2.15822 0.00003 0.00039 -0.00004 0.00035 2.15857 A2 2.15282 0.00005 0.00048 -0.00002 0.00046 2.15329 A3 1.97214 -0.00008 -0.00087 0.00005 -0.00081 1.97133 A4 2.14229 -0.00001 0.00009 -0.00010 0.00008 2.14237 A5 2.09755 0.00000 -0.00110 0.00006 -0.00095 2.09660 A6 2.04332 0.00001 0.00103 0.00003 0.00088 2.04420 A7 2.14234 -0.00002 0.00015 -0.00015 0.00009 2.14243 A8 2.04346 -0.00001 0.00091 0.00005 0.00077 2.04422 A9 2.09735 0.00002 -0.00104 0.00011 -0.00084 2.09652 A10 2.15891 -0.00002 -0.00018 -0.00001 -0.00020 2.15871 A11 2.15364 -0.00002 -0.00020 0.00001 -0.00019 2.15345 A12 1.97064 0.00005 0.00039 0.00000 0.00039 1.97103 A13 2.03078 0.00001 -0.00014 -0.00002 -0.00010 2.03068 A14 2.13121 -0.00001 0.00075 -0.00002 0.00062 2.13183 A15 2.12117 0.00000 -0.00060 0.00004 -0.00050 2.12067 A16 2.13113 -0.00001 0.00069 0.00005 0.00063 2.13176 A17 2.03068 0.00002 0.00003 -0.00007 0.00002 2.03069 A18 2.12136 -0.00001 -0.00070 0.00001 -0.00063 2.12073 A19 2.10597 0.00002 0.00028 -0.00004 0.00019 2.10616 A20 2.12981 -0.00002 -0.00039 0.00003 -0.00033 2.12948 A21 2.04740 0.00000 0.00011 0.00000 0.00014 2.04754 A22 2.10616 0.00000 -0.00008 0.00008 -0.00004 2.10612 A23 2.12963 0.00000 -0.00011 -0.00004 -0.00012 2.12950 A24 2.04739 0.00001 0.00019 -0.00004 0.00017 2.04756 D1 0.00305 0.00002 -0.00001 -0.00034 -0.00036 0.00269 D2 -3.13005 0.00003 -0.00295 -0.00008 -0.00303 -3.13308 D3 -3.14139 0.00001 0.00118 -0.00091 0.00027 -3.14112 D4 0.00870 0.00002 -0.00176 -0.00065 -0.00240 0.00630 D5 0.12889 0.00000 -0.04386 -0.00211 -0.04597 0.08291 D6 -3.02200 -0.00001 -0.04133 -0.00153 -0.04286 -3.06486 D7 -3.02095 -0.00001 -0.04102 -0.00237 -0.04338 -3.06434 D8 0.11135 -0.00002 -0.03849 -0.00179 -0.04027 0.07107 D9 -0.07745 -0.00002 0.02672 0.00064 0.02737 -0.05008 D10 3.05717 -0.00001 0.02889 0.00098 0.02988 3.08705 D11 3.07217 -0.00001 0.02395 0.00089 0.02484 3.09701 D12 -0.07640 -0.00001 0.02612 0.00123 0.02735 -0.04905 D13 0.00374 -0.00001 -0.00116 -0.00025 -0.00141 0.00234 D14 -3.14091 -0.00001 -0.00034 0.00017 -0.00018 -3.14109 D15 -3.12828 0.00001 -0.00377 -0.00084 -0.00462 -3.13290 D16 0.01025 0.00000 -0.00296 -0.00043 -0.00339 0.00686 D17 -0.08080 0.00003 0.02806 0.00128 0.02935 -0.05145 D18 3.06741 0.00003 0.02521 0.00206 0.02728 3.09469 D19 3.05176 0.00002 0.03052 0.00185 0.03238 3.08413 D20 -0.08322 0.00002 0.02768 0.00263 0.03031 -0.05291 D21 0.00275 0.00002 -0.00055 -0.00004 -0.00059 0.00217 D22 -3.13791 0.00003 -0.00116 0.00037 -0.00079 -3.13870 D23 3.13701 0.00003 0.00174 0.00031 0.00205 3.13907 D24 -0.00365 0.00003 0.00113 0.00072 0.00185 -0.00180 D25 0.00730 -0.00001 -0.00255 -0.00010 -0.00265 0.00465 D26 -3.13434 -0.00001 -0.00248 0.00014 -0.00235 -3.13669 D27 -3.14125 -0.00001 0.00045 -0.00092 -0.00047 3.14147 D28 0.00030 -0.00001 0.00051 -0.00068 -0.00017 0.00013 D29 0.03445 -0.00001 -0.01216 -0.00057 -0.01273 0.02172 D30 -3.10803 -0.00002 -0.01158 -0.00095 -0.01253 -3.12056 D31 -3.10710 -0.00001 -0.01222 -0.00079 -0.01301 -3.12011 D32 0.03360 -0.00002 -0.01164 -0.00118 -0.01282 0.02078 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.081561 0.001800 NO RMS Displacement 0.029100 0.001200 NO Predicted change in Energy=-6.851252D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352544 2.236260 0.728655 2 6 0 -1.062188 1.126576 0.463794 3 6 0 -0.659258 -0.220835 0.947946 4 6 0 0.391242 -0.416413 1.762376 5 1 0 -2.599201 2.208725 -0.654835 6 1 0 0.559825 2.239936 1.306462 7 6 0 -2.292240 1.210381 -0.342980 8 6 0 -1.472734 -1.365739 0.502471 9 1 0 1.020836 0.380421 2.129733 10 6 0 -2.571758 -1.210169 -0.260229 11 6 0 -3.000857 0.117300 -0.684786 12 1 0 -1.139804 -2.351428 0.827591 13 1 0 -3.173828 -2.057292 -0.584459 14 1 0 -3.908021 0.181493 -1.283235 15 1 0 -0.635738 3.218889 0.382877 16 1 0 0.692921 -1.389449 2.119467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343557 0.000000 3 C 2.485855 1.487370 0.000000 4 C 2.942528 2.485878 1.343539 0.000000 5 H 2.638612 2.187416 3.497863 4.655858 0.000000 6 H 1.079949 2.140230 2.769493 2.700457 3.718482 7 C 2.441977 1.473409 2.526162 3.778896 1.090032 8 C 3.778939 2.526198 1.473431 2.441923 3.922382 9 H 2.700617 2.769673 2.140291 1.079947 4.919470 10 C 4.216714 2.874611 2.469033 3.674282 3.441700 11 C 3.674421 2.469071 2.874584 4.216608 2.129855 12 H 4.655797 3.497839 2.187427 2.638599 5.012227 13 H 5.302688 3.961675 3.470432 4.572728 4.305119 14 H 4.572875 3.470455 3.961628 5.302537 2.493505 15 H 1.079501 2.136863 3.485908 4.021583 2.439767 16 H 4.021581 3.485978 2.136939 1.079501 5.610854 6 7 8 9 10 6 H 0.000000 7 C 3.451799 0.000000 8 C 4.216467 2.832450 0.000000 9 H 2.085211 4.216588 3.451804 0.000000 10 C 4.915746 2.438040 1.346762 4.598764 0.000000 11 C 4.598816 1.346772 2.438061 4.915767 1.458269 12 H 4.919215 3.922349 1.090012 3.718459 2.129863 13 H 5.998492 3.393110 2.133865 5.559180 1.088683 14 H 5.559259 2.133879 3.393125 5.998463 2.183772 15 H 1.800203 2.702771 4.661940 3.721915 4.876301 16 H 3.721710 4.661968 2.702832 1.800020 4.043912 11 12 13 14 15 11 C 0.000000 12 H 3.441717 0.000000 13 H 2.183766 2.493522 0.000000 14 H 1.088673 4.305148 2.457537 0.000000 15 H 4.043952 5.610729 5.934284 4.765453 0.000000 16 H 4.876282 2.439924 4.765394 5.934215 5.100771 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 -1.749602 1.470249 0.052950 2 6 0 -0.620527 0.743687 0.003520 3 6 0 -0.620481 -0.743669 -0.002995 4 6 0 -1.749406 -1.470350 -0.053596 5 1 0 0.674149 2.504923 -0.078020 6 1 0 -2.738477 1.038122 0.093986 7 6 0 0.690003 1.415677 -0.039791 8 6 0 0.690070 -1.415620 0.040993 9 1 0 -2.738358 -1.038476 -0.095343 10 6 0 1.848327 -0.728592 0.026798 11 6 0 1.848300 0.728657 -0.027741 12 1 0 0.674216 -2.504765 0.081479 13 1 0 2.815578 -1.227458 0.054850 14 1 0 2.815499 1.227525 -0.057148 15 1 0 -1.761428 2.549674 0.057731 16 1 0 -1.761281 -2.549775 -0.058371 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2164126 2.3559599 1.3611174 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 186.6705196755 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000001 0.000055 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) = 0.872911629724E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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 0.000008193 -0.000042266 -0.000015140 2 6 0.000009466 0.000060374 -0.000001300 3 6 0.000037276 -0.000053310 0.000017373 4 6 0.000018180 0.000025020 -0.000012062 5 1 -0.000005848 -0.000008445 0.000029119 6 1 -0.000012231 0.000011090 0.000000605 7 6 -0.000044394 0.000005753 -0.000029973 8 6 -0.000027459 -0.000019300 -0.000003965 9 1 -0.000009275 0.000000956 -0.000004562 10 6 -0.000004376 0.000000044 0.000010763 11 6 0.000018512 0.000007976 0.000010639 12 1 -0.000006155 0.000009728 0.000011487 13 1 0.000005989 0.000002879 -0.000006216 14 1 0.000012797 -0.000002668 -0.000017866 15 1 0.000007305 0.000006080 0.000009815 16 1 -0.000007980 -0.000003911 0.000001284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060374 RMS 0.000019681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035861 RMS 0.000011262 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 1 2 3 4 5 6 7 8 9 DE= -2.14D-06 DEPred=-6.85D-07 R= 3.13D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 5.1074D-01 3.6452D-01 Trust test= 3.13D+00 RLast= 1.22D-01 DXMaxT set to 3.65D-01 ITU= 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00014 0.01436 0.01692 0.01844 0.02022 Eigenvalues --- 0.02098 0.02139 0.02404 0.02581 0.02783 Eigenvalues --- 0.02840 0.02908 0.04521 0.15416 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16049 Eigenvalues --- 0.16162 0.21864 0.22392 0.24387 0.25015 Eigenvalues --- 0.25227 0.33357 0.34142 0.34656 0.34802 Eigenvalues --- 0.34858 0.34971 0.35226 0.35740 0.35899 Eigenvalues --- 0.36017 0.36093 0.36623 0.53102 0.54861 Eigenvalues --- 0.56497 0.56881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.42830981D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.50964 -0.50653 -0.25210 0.65415 -0.40517 Iteration 1 RMS(Cart)= 0.01527934 RMS(Int)= 0.00006229 Iteration 2 RMS(Cart)= 0.00009247 RMS(Int)= 0.00003435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53895 -0.00002 0.00005 0.00000 0.00005 2.53900 R2 2.04081 -0.00001 0.00004 -0.00002 0.00002 2.04082 R3 2.03996 0.00000 -0.00001 0.00001 0.00000 2.03996 R4 2.81072 0.00004 -0.00003 0.00012 0.00006 2.81078 R5 2.78434 0.00002 -0.00004 0.00007 0.00001 2.78435 R6 2.53892 -0.00001 0.00011 -0.00003 0.00009 2.53901 R7 2.78438 0.00001 -0.00005 0.00005 -0.00001 2.78437 R8 2.04080 -0.00001 0.00001 0.00000 0.00001 2.04081 R9 2.03996 0.00000 -0.00003 0.00002 -0.00001 2.03995 R10 2.05986 -0.00001 0.00005 -0.00004 0.00001 2.05988 R11 2.54503 -0.00001 0.00002 -0.00004 0.00000 2.54503 R12 2.54501 0.00000 0.00001 -0.00001 0.00002 2.54503 R13 2.05982 -0.00001 0.00004 -0.00001 0.00003 2.05985 R14 2.75573 0.00000 -0.00016 0.00004 -0.00009 2.75564 R15 2.05731 0.00000 0.00005 -0.00003 0.00002 2.05733 R16 2.05729 0.00000 -0.00001 0.00001 0.00000 2.05730 A1 2.15857 0.00001 0.00014 -0.00003 0.00011 2.15867 A2 2.15329 0.00001 0.00019 -0.00003 0.00015 2.15344 A3 1.97133 -0.00002 -0.00033 0.00007 -0.00026 1.97107 A4 2.14237 -0.00002 0.00006 -0.00010 0.00002 2.14240 A5 2.09660 0.00002 -0.00047 0.00010 -0.00031 2.09629 A6 2.04420 0.00000 0.00043 0.00001 0.00029 2.04449 A7 2.14243 -0.00003 0.00005 -0.00012 -0.00001 2.14242 A8 2.04422 0.00000 0.00038 0.00002 0.00026 2.04448 A9 2.09652 0.00003 -0.00042 0.00011 -0.00024 2.09627 A10 2.15871 -0.00001 -0.00007 0.00001 -0.00007 2.15864 A11 2.15345 0.00000 -0.00007 0.00002 -0.00004 2.15341 A12 1.97103 0.00001 0.00014 -0.00003 0.00011 1.97114 A13 2.03068 0.00000 -0.00006 -0.00004 -0.00006 2.03062 A14 2.13183 -0.00001 0.00032 -0.00004 0.00019 2.13202 A15 2.12067 0.00001 -0.00025 0.00008 -0.00013 2.12054 A16 2.13176 0.00000 0.00033 -0.00001 0.00023 2.13199 A17 2.03069 0.00000 -0.00002 -0.00007 -0.00005 2.03064 A18 2.12073 0.00001 -0.00030 0.00008 -0.00017 2.12055 A19 2.10616 0.00001 0.00007 0.00001 0.00004 2.10620 A20 2.12948 0.00000 -0.00014 0.00004 -0.00008 2.12941 A21 2.04754 0.00000 0.00007 -0.00005 0.00004 2.04758 A22 2.10612 0.00001 -0.00001 0.00007 0.00003 2.10615 A23 2.12950 -0.00001 -0.00007 -0.00001 -0.00006 2.12944 A24 2.04756 -0.00001 0.00007 -0.00006 0.00003 2.04760 D1 0.00269 -0.00001 -0.00034 -0.00054 -0.00088 0.00181 D2 -3.13308 -0.00001 -0.00176 -0.00083 -0.00258 -3.13566 D3 -3.14112 0.00000 -0.00003 0.00025 0.00021 -3.14090 D4 0.00630 0.00000 -0.00145 -0.00004 -0.00148 0.00482 D5 0.08291 0.00000 -0.02307 -0.00126 -0.02434 0.05858 D6 -3.06486 -0.00001 -0.02150 -0.00112 -0.02262 -3.08748 D7 -3.06434 0.00000 -0.02170 -0.00099 -0.02269 -3.08702 D8 0.07107 -0.00001 -0.02013 -0.00084 -0.02097 0.05010 D9 -0.05008 -0.00001 0.01393 0.00039 0.01433 -0.03576 D10 3.08705 -0.00001 0.01511 0.00040 0.01552 3.10256 D11 3.09701 -0.00001 0.01259 0.00012 0.01272 3.10973 D12 -0.04905 -0.00001 0.01378 0.00013 0.01391 -0.03513 D13 0.00234 0.00000 -0.00073 0.00013 -0.00061 0.00173 D14 -3.14109 -0.00001 -0.00014 -0.00015 -0.00029 -3.14138 D15 -3.13290 0.00000 -0.00235 -0.00002 -0.00237 -3.13527 D16 0.00686 0.00000 -0.00176 -0.00030 -0.00206 0.00481 D17 -0.05145 0.00001 0.01463 0.00095 0.01558 -0.03587 D18 3.09469 0.00001 0.01353 0.00055 0.01408 3.10877 D19 3.08413 0.00001 0.01616 0.00109 0.01725 3.10138 D20 -0.05291 0.00001 0.01506 0.00069 0.01575 -0.03716 D21 0.00217 0.00002 -0.00046 0.00054 0.00008 0.00225 D22 -3.13870 0.00002 -0.00044 0.00020 -0.00025 -3.13895 D23 3.13907 0.00002 0.00078 0.00055 0.00133 3.14040 D24 -0.00180 0.00002 0.00080 0.00020 0.00101 -0.00079 D25 0.00465 -0.00001 -0.00134 -0.00030 -0.00164 0.00301 D26 -3.13669 -0.00001 -0.00116 -0.00057 -0.00173 -3.13841 D27 3.14147 0.00000 -0.00019 0.00012 -0.00007 3.14140 D28 0.00013 -0.00001 -0.00001 -0.00015 -0.00016 -0.00003 D29 0.02172 -0.00001 -0.00624 -0.00047 -0.00671 0.01501 D30 -3.12056 -0.00001 -0.00626 -0.00014 -0.00640 -3.12696 D31 -3.12011 0.00000 -0.00641 -0.00022 -0.00663 -3.12674 D32 0.02078 0.00000 -0.00643 0.00011 -0.00631 0.01447 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.043347 0.001800 NO RMS Displacement 0.015279 0.001200 NO Predicted change in Energy=-3.099780D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361230 2.238446 0.741714 2 6 0 -1.062987 1.126666 0.464772 3 6 0 -0.658715 -0.221059 0.947025 4 6 0 0.400812 -0.418361 1.749332 5 1 0 -2.587556 2.206441 -0.672965 6 1 0 0.544808 2.243978 1.329400 7 6 0 -2.286320 1.209136 -0.352302 8 6 0 -1.479644 -1.364708 0.512150 9 1 0 1.037623 0.377169 2.106955 10 6 0 -2.576302 -1.209582 -0.254054 11 6 0 -2.996597 0.116392 -0.691724 12 1 0 -1.153469 -2.349419 0.846988 13 1 0 -3.182802 -2.056093 -0.571595 14 1 0 -3.898862 0.179877 -1.297611 15 1 0 -0.645464 3.221379 0.397661 16 1 0 0.703356 -1.391604 2.105102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343582 0.000000 3 C 2.485923 1.487403 0.000000 4 C 2.941873 2.485942 1.343585 0.000000 5 H 2.637967 2.187389 3.498221 4.656978 0.000000 6 H 1.079958 2.140320 2.769671 2.699097 3.717872 7 C 2.441786 1.473416 2.526421 3.779720 1.090039 8 C 3.779718 2.526419 1.473423 2.441783 3.922381 9 H 2.699078 2.769670 2.140298 1.079949 4.920987 10 C 4.217463 2.874872 2.469193 3.674615 3.441631 11 C 3.674645 2.469208 2.874903 4.217475 2.129782 12 H 4.656955 3.498206 2.187397 2.637991 5.012257 13 H 5.303689 3.962023 3.470529 4.572871 4.305089 14 H 4.572898 3.470532 3.962032 5.303673 2.493325 15 H 1.079500 2.136973 3.486023 4.021121 2.438865 16 H 4.021123 3.486020 2.136950 1.079495 5.611923 6 7 8 9 10 6 H 0.000000 7 C 3.451710 0.000000 8 C 4.217690 2.832433 0.000000 9 H 2.081449 4.217666 3.451691 0.000000 10 C 4.916882 2.438020 1.346771 4.599195 0.000000 11 C 4.599251 1.346771 2.438056 4.916862 1.458221 12 H 4.920991 3.922366 1.090028 3.717887 2.129783 13 H 5.999955 3.393153 2.133838 5.559441 1.088694 14 H 5.559487 2.133841 3.393169 5.999907 2.183752 15 H 1.800055 2.702587 4.662742 3.720752 4.877119 16 H 3.720794 4.662708 2.702537 1.800083 4.044120 11 12 13 14 15 11 C 0.000000 12 H 3.441653 0.000000 13 H 2.183757 2.493313 0.000000 14 H 1.088675 4.305093 2.457520 0.000000 15 H 4.044198 5.611930 5.935424 4.765426 0.000000 16 H 4.877083 2.438864 4.765341 5.935354 5.100420 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 -1.749985 1.470447 0.037482 2 6 0 -0.620463 0.743698 0.002448 3 6 0 -0.620469 -0.743697 -0.002106 4 6 0 -1.749965 -1.470465 -0.037708 5 1 0 0.674644 2.505512 -0.055704 6 1 0 -2.739404 1.038572 0.066527 7 6 0 0.690306 1.415930 -0.028307 8 6 0 0.690305 -1.415929 0.028710 9 1 0 -2.739357 -1.038578 -0.067177 10 6 0 1.848589 -0.728852 0.018958 11 6 0 1.848604 0.728867 -0.019344 12 1 0 0.674653 -2.505477 0.057046 13 1 0 2.815839 -1.228137 0.038855 14 1 0 2.815836 1.228128 -0.039685 15 1 0 -1.761919 2.549877 0.040510 16 1 0 -1.761828 -2.549889 -0.041172 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2170994 2.3558912 1.3605933 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 186.6681528229 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000014 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) = 0.872907245665E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-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 -0.000000905 -0.000024375 0.000021042 2 6 0.000003133 0.000052232 0.000003712 3 6 0.000027815 -0.000037424 0.000026279 4 6 -0.000018717 0.000028369 -0.000013907 5 1 0.000003125 -0.000006293 0.000014713 6 1 -0.000004080 -0.000004654 -0.000006934 7 6 -0.000023887 -0.000005710 -0.000031040 8 6 -0.000020854 -0.000012573 -0.000025755 9 1 0.000001605 -0.000003072 -0.000005968 10 6 0.000015324 -0.000007835 0.000003812 11 6 0.000013409 0.000012697 0.000020373 12 1 -0.000003067 0.000010444 0.000010660 13 1 0.000001282 0.000007572 -0.000000540 14 1 0.000001908 -0.000004021 -0.000005701 15 1 0.000002244 -0.000003366 -0.000010051 16 1 0.000001665 -0.000001991 -0.000000693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052232 RMS 0.000016305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027886 RMS 0.000009181 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 1 2 3 4 5 6 7 8 9 10 DE= -4.38D-07 DEPred=-3.10D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 6.36D-02 DXMaxT set to 3.65D-01 ITU= 0 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00007 0.01112 0.01686 0.01818 0.02043 Eigenvalues --- 0.02097 0.02113 0.02387 0.02520 0.02754 Eigenvalues --- 0.02821 0.03039 0.04512 0.15051 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16036 Eigenvalues --- 0.16109 0.21934 0.22365 0.24381 0.24935 Eigenvalues --- 0.25035 0.33296 0.34139 0.34750 0.34798 Eigenvalues --- 0.34851 0.34972 0.35210 0.35877 0.35920 Eigenvalues --- 0.36053 0.36289 0.36621 0.53115 0.54935 Eigenvalues --- 0.56400 0.56835 Eigenvalue 1 is 7.02D-05 Eigenvector: D5 D7 D6 D8 D19 1 0.38226 0.35781 0.35359 0.32915 -0.26426 D10 D20 D17 D9 D12 1 -0.25299 -0.24524 -0.23638 -0.23144 -0.22921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.21467256D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11667 0.33362 -0.87785 0.90823 -0.48066 Iteration 1 RMS(Cart)= 0.00993811 RMS(Int)= 0.00003162 Iteration 2 RMS(Cart)= 0.00003902 RMS(Int)= 0.00002268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53900 -0.00003 0.00004 -0.00004 0.00000 2.53900 R2 2.04082 -0.00001 -0.00003 0.00002 -0.00001 2.04081 R3 2.03996 0.00000 -0.00004 0.00003 -0.00001 2.03995 R4 2.81078 0.00001 -0.00003 0.00008 0.00002 2.81081 R5 2.78435 0.00001 0.00000 0.00001 0.00000 2.78435 R6 2.53901 -0.00003 0.00004 -0.00003 0.00001 2.53902 R7 2.78437 0.00001 -0.00002 0.00002 -0.00001 2.78436 R8 2.04081 0.00000 0.00000 0.00000 0.00000 2.04081 R9 2.03995 0.00000 -0.00001 0.00001 0.00000 2.03995 R10 2.05988 -0.00001 0.00001 -0.00002 -0.00001 2.05986 R11 2.54503 -0.00001 0.00001 -0.00004 -0.00002 2.54501 R12 2.54503 -0.00002 0.00000 -0.00003 -0.00002 2.54501 R13 2.05985 -0.00001 0.00003 -0.00002 0.00001 2.05986 R14 2.75564 0.00000 -0.00007 0.00001 -0.00004 2.75560 R15 2.05733 -0.00001 -0.00001 -0.00001 -0.00002 2.05732 R16 2.05730 0.00000 0.00001 0.00000 0.00001 2.05731 A1 2.15867 0.00000 0.00004 -0.00003 0.00001 2.15869 A2 2.15344 0.00000 0.00007 -0.00005 0.00002 2.15347 A3 1.97107 0.00001 -0.00011 0.00008 -0.00004 1.97103 A4 2.14240 -0.00002 0.00004 -0.00011 -0.00002 2.14238 A5 2.09629 0.00002 -0.00025 0.00010 -0.00011 2.09618 A6 2.04449 0.00000 0.00021 0.00001 0.00013 2.04462 A7 2.14242 -0.00003 0.00001 -0.00010 -0.00005 2.14238 A8 2.04448 0.00000 0.00021 0.00001 0.00013 2.04461 A9 2.09627 0.00003 -0.00022 0.00009 -0.00008 2.09620 A10 2.15864 0.00000 -0.00003 0.00002 -0.00001 2.15863 A11 2.15341 0.00000 -0.00001 0.00001 0.00000 2.15340 A12 1.97114 0.00000 0.00004 -0.00002 0.00001 1.97115 A13 2.03062 0.00000 -0.00005 -0.00003 -0.00005 2.03057 A14 2.13202 -0.00001 0.00017 -0.00004 0.00008 2.13210 A15 2.12054 0.00001 -0.00012 0.00007 -0.00002 2.12051 A16 2.13199 0.00000 0.00021 -0.00004 0.00011 2.13210 A17 2.03064 -0.00001 -0.00007 -0.00002 -0.00007 2.03057 A18 2.12055 0.00001 -0.00013 0.00006 -0.00004 2.12051 A19 2.10620 0.00000 -0.00001 0.00003 0.00000 2.10620 A20 2.12941 0.00000 -0.00003 0.00002 0.00000 2.12941 A21 2.04758 -0.00001 0.00004 -0.00005 0.00000 2.04758 A22 2.10615 0.00001 0.00003 0.00004 0.00004 2.10619 A23 2.12944 0.00000 -0.00005 0.00002 -0.00003 2.12941 A24 2.04760 -0.00001 0.00003 -0.00005 -0.00002 2.04758 D1 0.00181 0.00000 -0.00059 0.00006 -0.00053 0.00128 D2 -3.13566 0.00001 -0.00153 0.00007 -0.00146 -3.13712 D3 -3.14090 -0.00001 -0.00038 -0.00008 -0.00046 -3.14136 D4 0.00482 -0.00001 -0.00133 -0.00006 -0.00139 0.00342 D5 0.05858 0.00000 -0.01562 -0.00026 -0.01588 0.04270 D6 -3.08748 0.00000 -0.01437 -0.00017 -0.01454 -3.10202 D7 -3.08702 0.00000 -0.01470 -0.00028 -0.01497 -3.10200 D8 0.05010 0.00000 -0.01346 -0.00018 -0.01364 0.03646 D9 -0.03576 -0.00001 0.00918 0.00009 0.00927 -0.02649 D10 3.10256 0.00000 0.01017 0.00004 0.01020 3.11277 D11 3.10973 0.00000 0.00829 0.00010 0.00839 3.11812 D12 -0.03513 0.00000 0.00927 0.00005 0.00933 -0.02581 D13 0.00173 0.00000 -0.00051 -0.00003 -0.00054 0.00119 D14 -3.14138 0.00000 -0.00013 0.00016 0.00003 -3.14135 D15 -3.13527 -0.00001 -0.00179 -0.00012 -0.00191 -3.13718 D16 0.00481 0.00000 -0.00141 0.00007 -0.00134 0.00346 D17 -0.03587 0.00000 0.00969 0.00030 0.00999 -0.02589 D18 3.10877 0.00001 0.00903 0.00017 0.00921 3.11798 D19 3.10138 0.00000 0.01089 0.00039 0.01128 3.11266 D20 -0.03716 0.00001 0.01024 0.00026 0.01050 -0.02666 D21 0.00225 0.00000 -0.00034 -0.00001 -0.00035 0.00190 D22 -3.13895 0.00000 -0.00047 0.00006 -0.00041 -3.13936 D23 3.14040 0.00000 0.00069 -0.00006 0.00063 3.14103 D24 -0.00079 0.00001 0.00056 0.00001 0.00057 -0.00022 D25 0.00301 0.00000 -0.00077 -0.00026 -0.00103 0.00198 D26 -3.13841 0.00000 -0.00075 -0.00016 -0.00091 -3.13933 D27 3.14140 -0.00001 -0.00009 -0.00013 -0.00021 3.14118 D28 -0.00003 0.00000 -0.00006 -0.00003 -0.00009 -0.00012 D29 0.01501 0.00000 -0.00423 0.00011 -0.00412 0.01089 D30 -3.12696 0.00000 -0.00411 0.00005 -0.00406 -3.13102 D31 -3.12674 0.00000 -0.00425 0.00002 -0.00423 -3.13098 D32 0.01447 0.00000 -0.00413 -0.00005 -0.00418 0.01029 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.028361 0.001800 NO RMS Displacement 0.009938 0.001200 NO Predicted change in Energy=-1.220146D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367002 2.239800 0.750359 2 6 0 -1.063593 1.126760 0.465556 3 6 0 -0.658455 -0.221169 0.946548 4 6 0 0.406889 -0.419573 1.740846 5 1 0 -2.579793 2.204892 -0.684780 6 1 0 0.534863 2.246375 1.344408 7 6 0 -2.282395 1.208310 -0.358356 8 6 0 -1.484076 -1.363968 0.518390 9 1 0 1.048421 0.375070 2.091950 10 6 0 -2.579170 -1.209157 -0.250095 11 6 0 -2.993792 0.115794 -0.696121 12 1 0 -1.162265 -2.347932 0.859600 13 1 0 -3.188599 -2.055171 -0.563294 14 1 0 -3.892894 0.178739 -1.306762 15 1 0 -0.651653 3.222841 0.406977 16 1 0 0.710165 -1.392952 2.095623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343581 0.000000 3 C 2.485921 1.487415 0.000000 4 C 2.941469 2.485926 1.343589 0.000000 5 H 2.637667 2.187351 3.498363 4.657440 0.000000 6 H 1.079952 2.140322 2.769670 2.698299 3.717581 7 C 2.441710 1.473417 2.526532 3.780066 1.090033 8 C 3.780054 2.526524 1.473417 2.441727 3.922369 9 H 2.698242 2.769621 2.140297 1.079951 4.921627 10 C 4.217808 2.875002 2.469255 3.674757 3.441610 11 C 3.674743 2.469254 2.875014 4.217827 2.129754 12 H 4.657431 3.498356 2.187351 2.637690 5.012255 13 H 5.304137 3.962180 3.470564 4.572940 4.305060 14 H 4.572924 3.470562 3.962187 5.304152 2.493269 15 H 1.079494 2.136980 3.486028 4.020808 2.438417 16 H 4.020810 3.486013 2.136953 1.079495 5.612392 6 7 8 9 10 6 H 0.000000 7 C 3.451655 0.000000 8 C 4.218174 2.832422 0.000000 9 H 2.079506 4.218130 3.451649 0.000000 10 C 4.917351 2.438021 1.346761 4.599387 0.000000 11 C 4.599406 1.346761 2.438027 4.917322 1.458200 12 H 4.921680 3.922368 1.090033 3.717601 2.129754 13 H 6.000566 3.393158 2.133823 5.559562 1.088686 14 H 5.559573 2.133823 3.393159 6.000532 2.183729 15 H 1.800023 2.702478 4.663063 3.720106 4.877466 16 H 3.720182 4.663045 2.702443 1.800092 4.044242 11 12 13 14 15 11 C 0.000000 12 H 3.441615 0.000000 13 H 2.183732 2.493264 0.000000 14 H 1.088682 4.305059 2.457465 0.000000 15 H 4.044278 5.612407 5.935902 4.765407 0.000000 16 H 4.877443 2.438387 4.765368 5.935873 5.100159 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 -1.750192 1.470477 0.027359 2 6 0 -0.620437 0.743701 0.001651 3 6 0 -0.620440 -0.743710 -0.001636 4 6 0 -1.750206 -1.470482 -0.027390 5 1 0 0.674832 2.505792 -0.040992 6 1 0 -2.739819 1.038641 0.048669 7 6 0 0.690437 1.416058 -0.020756 8 6 0 0.690438 -1.416059 0.020791 9 1 0 -2.739806 -1.038585 -0.048661 10 6 0 1.848722 -0.728964 0.013923 11 6 0 1.848724 0.728969 -0.013960 12 1 0 0.674839 -2.505790 0.041168 13 1 0 2.815980 -1.228402 0.028447 14 1 0 2.815979 1.228403 -0.028497 15 1 0 -1.762159 2.549902 0.029791 16 1 0 -1.762116 -2.549908 -0.029812 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2175169 2.3558610 1.3603681 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 186.6678633970 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000002 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) = 0.872905840914E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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 0.000012252 -0.000009805 0.000006877 2 6 -0.000003462 0.000031682 -0.000005376 3 6 0.000016685 -0.000025332 0.000016757 4 6 -0.000008137 0.000016503 -0.000014916 5 1 0.000004281 -0.000002626 0.000003913 6 1 -0.000001807 -0.000004465 0.000001839 7 6 -0.000016399 -0.000003808 -0.000012927 8 6 -0.000012878 -0.000012350 -0.000009533 9 1 0.000000170 -0.000001855 0.000001805 10 6 0.000007764 -0.000002324 0.000008393 11 6 0.000008447 0.000008354 0.000001975 12 1 0.000000056 0.000006351 0.000003251 13 1 0.000000077 0.000002672 -0.000003606 14 1 -0.000002498 -0.000002826 0.000001957 15 1 -0.000005592 0.000000652 -0.000002931 16 1 0.000001040 -0.000000822 0.000002521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031682 RMS 0.000009631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017020 RMS 0.000005335 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 1 2 3 4 5 6 7 8 9 10 11 DE= -1.40D-07 DEPred=-1.22D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.15D-02 DXMaxT set to 3.65D-01 ITU= 0 0 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00004 0.01021 0.01683 0.01821 0.02044 Eigenvalues --- 0.02103 0.02121 0.02387 0.02518 0.02798 Eigenvalues --- 0.02845 0.03220 0.04293 0.15112 0.15934 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16025 Eigenvalues --- 0.16113 0.21976 0.22203 0.23987 0.24429 Eigenvalues --- 0.25036 0.33196 0.34135 0.34762 0.34790 Eigenvalues --- 0.34834 0.34973 0.35203 0.35882 0.35921 Eigenvalues --- 0.36053 0.36465 0.36684 0.53119 0.54949 Eigenvalues --- 0.56371 0.56620 Eigenvalue 1 is 4.36D-05 Eigenvector: D5 D7 D6 D8 D19 1 0.38366 0.35628 0.35569 0.32831 -0.26316 D10 D20 D17 D9 D12 1 -0.25539 -0.24255 -0.23597 -0.23496 -0.22876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.89654792D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.59449 -0.40796 -0.37181 0.36501 -0.17973 Iteration 1 RMS(Cart)= 0.00685634 RMS(Int)= 0.00001551 Iteration 2 RMS(Cart)= 0.00001859 RMS(Int)= 0.00001143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53900 -0.00001 0.00002 -0.00001 0.00001 2.53901 R2 2.04081 0.00000 0.00001 -0.00001 0.00001 2.04082 R3 2.03995 0.00000 0.00001 0.00000 0.00001 2.03996 R4 2.81081 0.00001 0.00003 0.00002 0.00004 2.81085 R5 2.78435 0.00001 0.00000 0.00001 0.00001 2.78436 R6 2.53902 -0.00001 0.00001 -0.00002 0.00000 2.53901 R7 2.78436 0.00001 0.00000 0.00001 0.00000 2.78436 R8 2.04081 0.00000 0.00001 0.00000 0.00001 2.04082 R9 2.03995 0.00000 0.00000 0.00000 0.00000 2.03995 R10 2.05986 0.00000 0.00000 -0.00001 0.00000 2.05986 R11 2.54501 -0.00001 -0.00002 0.00000 -0.00001 2.54500 R12 2.54501 -0.00001 -0.00001 -0.00001 -0.00001 2.54500 R13 2.05986 0.00000 0.00001 -0.00002 0.00000 2.05986 R14 2.75560 0.00000 -0.00002 0.00001 -0.00001 2.75559 R15 2.05732 0.00000 -0.00001 0.00001 0.00000 2.05731 R16 2.05731 0.00000 0.00001 0.00000 0.00001 2.05732 A1 2.15869 0.00000 -0.00002 0.00000 -0.00002 2.15866 A2 2.15347 0.00000 -0.00003 -0.00001 -0.00003 2.15343 A3 1.97103 0.00001 0.00005 0.00001 0.00006 1.97109 A4 2.14238 -0.00002 -0.00001 -0.00005 -0.00004 2.14234 A5 2.09618 0.00002 -0.00009 0.00005 -0.00002 2.09617 A6 2.04462 0.00000 0.00011 0.00000 0.00006 2.04468 A7 2.14238 -0.00002 -0.00002 -0.00005 -0.00004 2.14233 A8 2.04461 0.00000 0.00011 0.00001 0.00007 2.04468 A9 2.09620 0.00001 -0.00009 0.00004 -0.00003 2.09617 A10 2.15863 0.00000 0.00002 0.00001 0.00002 2.15865 A11 2.15340 0.00000 0.00002 0.00000 0.00002 2.15342 A12 1.97115 0.00000 -0.00004 0.00000 -0.00004 1.97111 A13 2.03057 0.00000 -0.00005 -0.00001 -0.00004 2.03053 A14 2.13210 0.00000 0.00008 -0.00001 0.00004 2.13214 A15 2.12051 0.00001 -0.00003 0.00002 0.00001 2.12052 A16 2.13210 0.00000 0.00008 -0.00002 0.00004 2.13214 A17 2.03057 0.00000 -0.00005 0.00000 -0.00004 2.03053 A18 2.12051 0.00001 -0.00003 0.00002 0.00000 2.12052 A19 2.10620 0.00000 0.00000 0.00002 0.00001 2.10621 A20 2.12941 0.00000 0.00001 0.00000 0.00002 2.12942 A21 2.04758 -0.00001 -0.00001 -0.00002 -0.00003 2.04755 A22 2.10619 0.00001 0.00003 0.00001 0.00003 2.10622 A23 2.12941 0.00000 -0.00001 0.00001 0.00001 2.12942 A24 2.04758 -0.00001 -0.00002 -0.00002 -0.00003 2.04755 D1 0.00128 0.00000 -0.00041 0.00001 -0.00039 0.00089 D2 -3.13712 0.00000 -0.00123 0.00001 -0.00122 -3.13834 D3 -3.14136 0.00000 -0.00012 0.00006 -0.00006 -3.14142 D4 0.00342 0.00000 -0.00094 0.00006 -0.00088 0.00254 D5 0.04270 0.00000 -0.01098 -0.00005 -0.01103 0.03167 D6 -3.10202 0.00000 -0.01013 -0.00006 -0.01019 -3.11221 D7 -3.10200 0.00000 -0.01018 -0.00005 -0.01023 -3.11222 D8 0.03646 0.00000 -0.00933 -0.00006 -0.00939 0.02708 D9 -0.02649 0.00000 0.00673 0.00000 0.00672 -0.01977 D10 3.11277 0.00000 0.00729 0.00009 0.00738 3.12015 D11 3.11812 0.00000 0.00595 0.00000 0.00594 3.12407 D12 -0.02581 0.00000 0.00651 0.00009 0.00660 -0.01921 D13 0.00119 0.00000 -0.00033 0.00007 -0.00026 0.00094 D14 -3.14135 0.00000 0.00001 -0.00010 -0.00008 -3.14143 D15 -3.13718 0.00000 -0.00121 0.00009 -0.00112 -3.13830 D16 0.00346 0.00000 -0.00086 -0.00008 -0.00094 0.00252 D17 -0.02589 0.00000 0.00673 -0.00002 0.00671 -0.01917 D18 3.11798 0.00000 0.00607 0.00012 0.00620 3.12417 D19 3.11266 0.00000 0.00756 -0.00003 0.00753 3.12019 D20 -0.02666 0.00000 0.00690 0.00011 0.00701 -0.01965 D21 0.00190 0.00000 -0.00040 -0.00005 -0.00045 0.00145 D22 -3.13936 0.00000 -0.00048 -0.00012 -0.00060 -3.13996 D23 3.14103 0.00000 0.00019 0.00005 0.00024 3.14128 D24 -0.00022 0.00000 0.00011 -0.00002 0.00009 -0.00013 D25 0.00198 0.00000 -0.00063 0.00007 -0.00057 0.00141 D26 -3.13933 0.00000 -0.00067 0.00005 -0.00062 -3.13995 D27 3.14118 0.00000 0.00006 -0.00008 -0.00002 3.14116 D28 -0.00012 0.00000 0.00002 -0.00010 -0.00008 -0.00020 D29 0.01089 0.00000 -0.00276 -0.00003 -0.00279 0.00810 D30 -3.13102 0.00000 -0.00268 0.00004 -0.00265 -3.13367 D31 -3.13098 0.00000 -0.00272 -0.00002 -0.00274 -3.13372 D32 0.01029 0.00000 -0.00265 0.00005 -0.00259 0.00770 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.019817 0.001800 NO RMS Displacement 0.006856 0.001200 NO Predicted change in Energy=-4.470189D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370965 2.240706 0.756300 2 6 0 -1.063914 1.126821 0.465944 3 6 0 -0.658202 -0.221255 0.946111 4 6 0 0.411053 -0.420393 1.734947 5 1 0 -2.574200 2.203768 -0.693199 6 1 0 0.527888 2.247933 1.354895 7 6 0 -2.279576 1.207721 -0.362662 8 6 0 -1.487059 -1.363449 0.522617 9 1 0 1.055723 0.373639 2.081669 10 6 0 -2.581173 -1.208831 -0.247290 11 6 0 -2.991878 0.115384 -0.699080 12 1 0 -1.168181 -2.346866 0.868132 13 1 0 -3.192661 -2.054461 -0.557492 14 1 0 -3.888957 0.177932 -1.312738 15 1 0 -0.656032 3.223848 0.413538 16 1 0 0.714786 -1.393838 2.089158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343587 0.000000 3 C 2.485917 1.487438 0.000000 4 C 2.941216 2.485914 1.343587 0.000000 5 H 2.637547 2.187325 3.498446 4.657666 0.000000 6 H 1.079956 2.140318 2.769622 2.697787 3.717471 7 C 2.441706 1.473420 2.526601 3.780239 1.090031 8 C 3.780239 2.526600 1.473417 2.441706 3.922388 9 H 2.697773 2.769605 2.140311 1.079955 4.921952 10 C 4.217999 2.875073 2.469277 3.674821 3.441616 11 C 3.674820 2.469276 2.875069 4.217995 2.129751 12 H 4.657668 3.498446 2.187322 2.637545 5.012277 13 H 5.304383 3.962264 3.470583 4.572987 4.305047 14 H 4.572988 3.470586 3.962263 5.304382 2.493277 15 H 1.079498 2.136969 3.486025 4.020607 2.438196 16 H 4.020607 3.486018 2.136962 1.079497 5.612639 6 7 8 9 10 6 H 0.000000 7 C 3.451651 0.000000 8 C 4.218386 2.832441 0.000000 9 H 2.078410 4.218373 3.451646 0.000000 10 C 4.917568 2.438032 1.346755 4.599486 0.000000 11 C 4.599492 1.346755 2.438026 4.917553 1.458197 12 H 4.921967 3.922390 1.090033 3.717467 2.129750 13 H 6.000859 3.393157 2.133826 5.559641 1.088684 14 H 5.559648 2.133827 3.393155 6.000847 2.183711 15 H 1.800063 2.702434 4.663239 3.719739 4.877654 16 H 3.719754 4.663233 2.702425 1.800075 4.044325 11 12 13 14 15 11 C 0.000000 12 H 3.441613 0.000000 13 H 2.183710 2.493276 0.000000 14 H 1.088687 4.305046 2.457398 0.000000 15 H 4.044334 5.612646 5.936155 4.765442 0.000000 16 H 4.877641 2.438182 4.765431 5.936145 5.099987 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 -1.750333 1.470461 0.020324 2 6 0 -0.620421 0.743715 0.001223 3 6 0 -0.620413 -0.743721 -0.001226 4 6 0 -1.750321 -1.470474 -0.020309 5 1 0 0.674913 2.505955 -0.030538 6 1 0 -2.740045 1.038573 0.036093 7 6 0 0.690507 1.416140 -0.015421 8 6 0 0.690519 -1.416133 0.015411 9 1 0 -2.740029 -1.038583 -0.036106 10 6 0 1.848793 -0.729019 0.010361 11 6 0 1.848784 0.729031 -0.010341 12 1 0 0.674934 -2.505951 0.030421 13 1 0 2.816072 -1.228506 0.021169 14 1 0 2.816062 1.228527 -0.021165 15 1 0 -1.762317 2.549891 0.022134 16 1 0 -1.762286 -2.549904 -0.022134 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177455 2.3558254 1.3602502 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 186.6675186711 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000002 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) = 0.872905305058E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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 0.000001453 -0.000005871 0.000005768 2 6 -0.000001881 0.000015143 -0.000003898 3 6 0.000007702 -0.000010745 0.000004280 4 6 -0.000003036 0.000007453 -0.000001068 5 1 0.000002820 -0.000001745 -0.000000522 6 1 -0.000000543 -0.000001043 -0.000001396 7 6 -0.000007305 -0.000002858 -0.000003176 8 6 -0.000007893 -0.000006357 -0.000000094 9 1 0.000000371 -0.000000979 -0.000000675 10 6 0.000004438 0.000002419 0.000002746 11 6 0.000002799 0.000003761 0.000001619 12 1 0.000000843 0.000002789 -0.000001247 13 1 -0.000000159 0.000000018 -0.000001704 14 1 0.000000282 -0.000000940 0.000000997 15 1 -0.000000777 -0.000000159 -0.000001338 16 1 0.000000885 -0.000000884 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015143 RMS 0.000004193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006769 RMS 0.000002257 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 1 2 3 4 5 6 7 8 9 10 11 12 DE= -5.36D-08 DEPred=-4.47D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.87D-02 DXMaxT set to 3.65D-01 ITU= 0 0 0 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00003 0.01062 0.01665 0.01817 0.02073 Eigenvalues --- 0.02097 0.02130 0.02384 0.02513 0.02806 Eigenvalues --- 0.02872 0.03322 0.04044 0.15083 0.15709 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16025 Eigenvalues --- 0.16087 0.21087 0.22065 0.23106 0.24413 Eigenvalues --- 0.25016 0.33114 0.34148 0.34723 0.34798 Eigenvalues --- 0.34863 0.34982 0.35212 0.35879 0.35911 Eigenvalues --- 0.36052 0.36426 0.36573 0.53126 0.54938 Eigenvalues --- 0.56349 0.56604 Eigenvalue 1 is 2.86D-05 Eigenvector: D5 D7 D6 D8 D19 1 0.38401 0.35696 0.35530 0.32825 -0.26199 D10 D20 D9 D17 D12 1 -0.25772 -0.24077 -0.23757 -0.23408 -0.23142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.51811499D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.54043 -0.55289 -0.04201 0.12233 -0.06786 Iteration 1 RMS(Cart)= 0.00512001 RMS(Int)= 0.00001174 Iteration 2 RMS(Cart)= 0.00001037 RMS(Int)= 0.00001019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53901 -0.00001 0.00001 0.00000 0.00001 2.53902 R2 2.04082 0.00000 0.00001 -0.00001 0.00000 2.04082 R3 2.03996 0.00000 0.00001 -0.00001 0.00000 2.03996 R4 2.81085 0.00001 0.00002 0.00002 0.00002 2.81087 R5 2.78436 0.00000 0.00000 0.00000 -0.00001 2.78435 R6 2.53901 0.00000 0.00001 0.00000 0.00001 2.53902 R7 2.78436 0.00000 -0.00001 0.00001 0.00000 2.78435 R8 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R9 2.03995 0.00000 0.00000 0.00000 0.00000 2.03996 R10 2.05986 0.00000 0.00001 0.00000 0.00000 2.05986 R11 2.54500 0.00000 0.00000 -0.00001 -0.00001 2.54499 R12 2.54500 0.00000 0.00000 0.00000 0.00000 2.54499 R13 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R14 2.75559 0.00000 -0.00002 0.00000 -0.00001 2.75558 R15 2.05731 0.00000 0.00001 0.00000 0.00000 2.05732 R16 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 A1 2.15866 0.00000 0.00001 -0.00001 0.00000 2.15866 A2 2.15343 0.00000 0.00000 -0.00001 -0.00001 2.15342 A3 1.97109 0.00000 -0.00001 0.00002 0.00001 1.97110 A4 2.14234 -0.00001 -0.00002 0.00000 0.00000 2.14233 A5 2.09617 0.00001 -0.00005 0.00000 -0.00003 2.09614 A6 2.04468 0.00000 0.00008 0.00000 0.00003 2.04472 A7 2.14233 -0.00001 -0.00002 0.00000 0.00000 2.14233 A8 2.04468 0.00000 0.00008 0.00000 0.00003 2.04472 A9 2.09617 0.00001 -0.00006 0.00000 -0.00003 2.09614 A10 2.15865 0.00000 0.00000 0.00001 0.00001 2.15867 A11 2.15342 0.00000 0.00000 0.00001 0.00001 2.15343 A12 1.97111 0.00000 0.00000 -0.00002 -0.00002 1.97109 A13 2.03053 0.00000 -0.00002 0.00000 -0.00002 2.03051 A14 2.13214 0.00000 0.00005 0.00000 0.00003 2.13216 A15 2.12052 0.00000 -0.00002 0.00000 -0.00001 2.12051 A16 2.13214 0.00000 0.00005 0.00000 0.00003 2.13217 A17 2.03053 0.00000 -0.00002 -0.00001 -0.00002 2.03051 A18 2.12052 0.00000 -0.00003 0.00001 -0.00001 2.12051 A19 2.10621 0.00000 0.00002 0.00000 0.00001 2.10622 A20 2.12942 0.00000 -0.00001 0.00001 0.00000 2.12943 A21 2.04755 0.00000 -0.00001 -0.00001 -0.00001 2.04754 A22 2.10622 0.00000 0.00001 0.00001 0.00001 2.10622 A23 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A24 2.04755 0.00000 -0.00001 0.00000 -0.00001 2.04754 D1 0.00089 0.00000 -0.00018 -0.00004 -0.00022 0.00066 D2 -3.13834 0.00000 -0.00071 -0.00011 -0.00082 -3.13915 D3 -3.14142 0.00000 -0.00002 -0.00007 -0.00009 -3.14150 D4 0.00254 0.00000 -0.00054 -0.00014 -0.00068 0.00187 D5 0.03167 0.00000 -0.00756 -0.00065 -0.00821 0.02346 D6 -3.11221 0.00000 -0.00700 -0.00061 -0.00761 -3.11983 D7 -3.11222 0.00000 -0.00705 -0.00059 -0.00764 -3.11986 D8 0.02708 0.00000 -0.00649 -0.00054 -0.00704 0.02004 D9 -0.01977 0.00000 0.00459 0.00054 0.00513 -0.01464 D10 3.12015 0.00000 0.00504 0.00047 0.00552 3.12566 D11 3.12407 0.00000 0.00410 0.00047 0.00457 3.12864 D12 -0.01921 0.00000 0.00455 0.00041 0.00496 -0.01425 D13 0.00094 0.00000 -0.00020 -0.00007 -0.00026 0.00067 D14 -3.14143 0.00000 -0.00004 0.00003 -0.00001 -3.14145 D15 -3.13830 0.00000 -0.00077 -0.00011 -0.00088 -3.13918 D16 0.00252 0.00000 -0.00061 -0.00002 -0.00063 0.00189 D17 -0.01917 0.00000 0.00465 0.00038 0.00503 -0.01415 D18 3.12417 0.00000 0.00432 0.00019 0.00450 3.12868 D19 3.12019 0.00000 0.00519 0.00042 0.00561 3.12580 D20 -0.01965 0.00000 0.00486 0.00023 0.00509 -0.01456 D21 0.00145 0.00000 -0.00028 -0.00007 -0.00035 0.00110 D22 -3.13996 0.00000 -0.00036 -0.00002 -0.00038 -3.14034 D23 3.14128 0.00000 0.00019 -0.00013 0.00006 3.14133 D24 -0.00013 0.00000 0.00011 -0.00009 0.00002 -0.00011 D25 0.00141 0.00000 -0.00038 -0.00004 -0.00042 0.00099 D26 -3.13995 0.00000 -0.00039 -0.00013 -0.00052 -3.14047 D27 3.14116 0.00000 -0.00004 0.00017 0.00013 3.14129 D28 -0.00020 0.00000 -0.00004 0.00007 0.00003 -0.00017 D29 0.00810 0.00000 -0.00196 -0.00013 -0.00209 0.00601 D30 -3.13367 0.00000 -0.00188 -0.00018 -0.00206 -3.13573 D31 -3.13372 0.00000 -0.00195 -0.00004 -0.00199 -3.13571 D32 0.00770 0.00000 -0.00188 -0.00009 -0.00196 0.00574 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.014656 0.001800 NO RMS Displacement 0.005120 0.001200 NO Predicted change in Energy=-2.278562D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.373978 2.241397 0.760742 2 6 0 -1.064165 1.126870 0.466274 3 6 0 -0.658014 -0.221309 0.945814 4 6 0 0.414138 -0.421038 1.730570 5 1 0 -2.569946 2.202896 -0.699540 6 1 0 0.522654 2.249136 1.362650 7 6 0 -2.277461 1.207276 -0.365833 8 6 0 -1.489291 -1.363031 0.525811 9 1 0 1.061171 0.372511 2.073985 10 6 0 -2.582680 -1.208559 -0.245151 11 6 0 -2.990450 0.115082 -0.701243 12 1 0 -1.172542 -2.346043 0.874422 13 1 0 -3.195678 -2.053904 -0.553149 14 1 0 -3.885969 0.177328 -1.317209 15 1 0 -0.659350 3.224599 0.418410 16 1 0 0.718214 -1.394553 2.084298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343592 0.000000 3 C 2.485930 1.487450 0.000000 4 C 2.941131 2.485929 1.343593 0.000000 5 H 2.637457 2.187311 3.498492 4.657812 0.000000 6 H 1.079955 2.140320 2.769627 2.697586 3.717383 7 C 2.441685 1.473416 2.526635 3.780346 1.090031 8 C 3.780346 2.526635 1.473416 2.441687 3.922390 9 H 2.697590 2.769630 2.140325 1.079957 4.922170 10 C 4.218101 2.875107 2.469291 3.674857 3.441607 11 C 3.674853 2.469288 2.875103 4.218099 2.129741 12 H 4.657814 3.498494 2.187311 2.637458 5.012279 13 H 5.304518 3.962309 3.470596 4.573007 4.305035 14 H 4.573001 3.470593 3.962307 5.304518 2.493263 15 H 1.079498 2.136969 3.486036 4.020549 2.438045 16 H 4.020549 3.486037 2.136972 1.079499 5.612788 6 7 8 9 10 6 H 0.000000 7 C 3.451633 0.000000 8 C 4.218528 2.832440 0.000000 9 H 2.077913 4.218532 3.451638 0.000000 10 C 4.917701 2.438028 1.346753 4.599546 0.000000 11 C 4.599538 1.346752 2.438024 4.917702 1.458192 12 H 4.922167 3.922391 1.090033 3.717386 2.129742 13 H 6.001037 3.393155 2.133827 5.559684 1.088686 14 H 5.559675 2.133824 3.393154 6.001041 2.183702 15 H 1.800070 2.702391 4.663335 3.719614 4.877746 16 H 3.719609 4.663338 2.702398 1.800067 4.044358 11 12 13 14 15 11 C 0.000000 12 H 3.441606 0.000000 13 H 2.183702 2.493268 0.000000 14 H 1.088688 4.305036 2.457374 0.000000 15 H 4.044348 5.612786 5.936286 4.765428 0.000000 16 H 4.877749 2.438051 4.765441 5.936292 5.099945 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 -1.750388 1.470489 0.015058 2 6 0 -0.620410 0.743724 0.000888 3 6 0 -0.620409 -0.743724 -0.000921 4 6 0 -1.750390 -1.470488 -0.015032 5 1 0 0.674978 2.506037 -0.022615 6 1 0 -2.740160 1.038612 0.026766 7 6 0 0.690549 1.416174 -0.011442 8 6 0 0.690550 -1.416174 0.011383 9 1 0 -2.740165 -1.038613 -0.026698 10 6 0 1.848824 -0.729056 0.007685 11 6 0 1.848820 0.729055 -0.007650 12 1 0 0.674978 -2.506039 0.022518 13 1 0 2.816111 -1.228585 0.015762 14 1 0 2.816107 1.228589 -0.015628 15 1 0 -1.762360 2.549920 0.016432 16 1 0 -1.762368 -2.549920 -0.016356 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178317 2.3558200 1.3601824 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 186.6672415110 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 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) = 0.872905063115E-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 0.000000992 -0.000008517 0.000001275 2 6 0.000002624 0.000008844 0.000000740 3 6 0.000006400 -0.000003729 0.000007998 4 6 -0.000002831 0.000006548 -0.000005165 5 1 0.000000686 -0.000000580 0.000000368 6 1 -0.000000427 -0.000000086 0.000000156 7 6 -0.000003512 -0.000000552 -0.000004898 8 6 -0.000002886 -0.000005203 -0.000003867 9 1 -0.000001372 -0.000000385 -0.000000509 10 6 0.000003479 0.000001108 0.000000575 11 6 0.000000221 0.000000721 -0.000000055 12 1 -0.000000423 0.000001678 0.000000208 13 1 -0.000000859 0.000000230 0.000001007 14 1 -0.000000284 -0.000000276 0.000001469 15 1 -0.000000839 0.000000449 0.000000550 16 1 -0.000000968 -0.000000248 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008844 RMS 0.000003133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008233 RMS 0.000002152 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 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.42D-08 DEPred=-2.28D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.14D-02 DXMaxT set to 3.65D-01 ITU= 0 0 0 0 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00002 0.01133 0.01654 0.01844 0.02075 Eigenvalues --- 0.02092 0.02179 0.02360 0.02526 0.02742 Eigenvalues --- 0.02824 0.03421 0.03874 0.15139 0.15555 Eigenvalues --- 0.16000 0.16000 0.16003 0.16013 0.16024 Eigenvalues --- 0.16073 0.19945 0.22068 0.22957 0.24413 Eigenvalues --- 0.25005 0.33445 0.34170 0.34642 0.34790 Eigenvalues --- 0.34820 0.34976 0.35238 0.35848 0.35884 Eigenvalues --- 0.36043 0.36057 0.36548 0.53142 0.55053 Eigenvalues --- 0.56267 0.56678 Eigenvalue 1 is 2.04D-05 Eigenvector: D5 D6 D7 D8 D19 1 0.38417 0.35621 0.35602 0.32806 -0.26013 D10 D20 D9 D17 D12 1 -0.25953 -0.24055 -0.23811 -0.23295 -0.23217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.46409210D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.27488 0.33463 -0.56212 -0.03574 -0.01165 Iteration 1 RMS(Cart)= 0.00660364 RMS(Int)= 0.00001243 Iteration 2 RMS(Cart)= 0.00001724 RMS(Int)= 0.00000776 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53902 -0.00001 0.00001 -0.00001 0.00000 2.53902 R2 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R3 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R4 2.81087 0.00000 0.00003 -0.00002 0.00001 2.81088 R5 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R6 2.53902 -0.00001 0.00000 0.00000 0.00000 2.53902 R7 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R8 2.04082 0.00000 0.00001 0.00000 0.00000 2.04082 R9 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R10 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R11 2.54499 0.00000 -0.00001 0.00000 0.00000 2.54499 R12 2.54499 0.00000 -0.00001 0.00000 0.00000 2.54499 R13 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R14 2.75558 0.00000 -0.00001 0.00000 -0.00001 2.75558 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R16 2.05732 0.00000 0.00001 0.00000 0.00000 2.05733 A1 2.15866 0.00000 -0.00001 0.00001 -0.00001 2.15865 A2 2.15342 0.00000 -0.00002 0.00001 -0.00001 2.15341 A3 1.97110 0.00000 0.00003 -0.00002 0.00002 1.97112 A4 2.14233 -0.00001 -0.00003 0.00000 -0.00001 2.14232 A5 2.09614 0.00001 -0.00003 -0.00001 -0.00002 2.09612 A6 2.04472 0.00000 0.00006 0.00001 0.00003 2.04475 A7 2.14233 -0.00001 -0.00003 0.00000 -0.00001 2.14232 A8 2.04472 0.00000 0.00006 0.00000 0.00003 2.04475 A9 2.09614 0.00001 -0.00003 0.00000 -0.00002 2.09612 A10 2.15867 0.00000 0.00002 -0.00001 0.00001 2.15867 A11 2.15343 0.00000 0.00001 0.00000 0.00001 2.15343 A12 1.97109 0.00000 -0.00003 0.00001 -0.00001 1.97108 A13 2.03051 0.00000 -0.00003 0.00001 -0.00001 2.03050 A14 2.13216 0.00000 0.00004 0.00000 0.00002 2.13219 A15 2.12051 0.00000 0.00000 -0.00001 -0.00001 2.12050 A16 2.13217 0.00000 0.00004 0.00000 0.00002 2.13219 A17 2.03051 0.00000 -0.00003 0.00001 -0.00002 2.03050 A18 2.12051 0.00000 0.00000 -0.00001 -0.00001 2.12050 A19 2.10622 0.00000 0.00001 0.00000 0.00000 2.10622 A20 2.12943 0.00000 0.00001 -0.00001 0.00000 2.12943 A21 2.04754 0.00000 -0.00002 0.00001 -0.00001 2.04754 A22 2.10622 0.00000 0.00002 -0.00001 0.00001 2.10623 A23 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A24 2.04754 0.00000 -0.00002 0.00001 -0.00001 2.04753 D1 0.00066 0.00000 -0.00034 0.00002 -0.00032 0.00034 D2 -3.13915 0.00000 -0.00107 -0.00006 -0.00112 -3.14027 D3 -3.14150 0.00000 -0.00008 0.00002 -0.00005 -3.14156 D4 0.00187 0.00000 -0.00081 -0.00005 -0.00085 0.00101 D5 0.02346 0.00000 -0.01001 -0.00060 -0.01061 0.01285 D6 -3.11983 0.00000 -0.00926 -0.00057 -0.00982 -3.12965 D7 -3.11986 0.00000 -0.00931 -0.00053 -0.00983 -3.12969 D8 0.02004 0.00000 -0.00855 -0.00050 -0.00905 0.01099 D9 -0.01464 0.00000 0.00611 0.00044 0.00655 -0.00808 D10 3.12566 0.00000 0.00668 0.00048 0.00716 3.13282 D11 3.12864 0.00000 0.00543 0.00037 0.00580 3.13443 D12 -0.01425 0.00000 0.00599 0.00041 0.00641 -0.00784 D13 0.00067 0.00000 -0.00026 -0.00003 -0.00030 0.00038 D14 -3.14145 0.00000 -0.00006 -0.00001 -0.00007 -3.14152 D15 -3.13918 0.00000 -0.00104 -0.00006 -0.00110 -3.14028 D16 0.00189 0.00000 -0.00084 -0.00004 -0.00088 0.00101 D17 -0.01415 0.00000 0.00613 0.00030 0.00642 -0.00772 D18 3.12868 0.00000 0.00562 0.00028 0.00590 3.13458 D19 3.12580 0.00000 0.00687 0.00032 0.00719 3.13299 D20 -0.01456 0.00000 0.00635 0.00031 0.00666 -0.00790 D21 0.00110 0.00000 -0.00039 -0.00009 -0.00048 0.00062 D22 -3.14034 0.00000 -0.00049 -0.00007 -0.00057 -3.14091 D23 3.14133 0.00000 0.00021 -0.00005 0.00016 3.14149 D24 -0.00011 0.00000 0.00010 -0.00003 0.00007 -0.00003 D25 0.00099 0.00000 -0.00053 0.00003 -0.00050 0.00049 D26 -3.14047 0.00000 -0.00058 0.00005 -0.00053 -3.14100 D27 3.14129 0.00000 0.00001 0.00004 0.00005 3.14135 D28 -0.00017 0.00000 -0.00005 0.00006 0.00002 -0.00015 D29 0.00601 0.00000 -0.00255 -0.00014 -0.00269 0.00332 D30 -3.13573 0.00000 -0.00245 -0.00016 -0.00260 -3.13834 D31 -3.13571 0.00000 -0.00250 -0.00016 -0.00266 -3.13837 D32 0.00574 0.00000 -0.00239 -0.00018 -0.00257 0.00316 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.018955 0.001800 NO RMS Displacement 0.006604 0.001200 NO Predicted change in Energy=-1.779025D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377857 2.242253 0.766454 2 6 0 -1.064453 1.126925 0.466662 3 6 0 -0.657749 -0.221376 0.945400 4 6 0 0.418098 -0.421856 1.724887 5 1 0 -2.564449 2.201757 -0.707660 6 1 0 0.515855 2.250633 1.372680 7 6 0 -2.274687 1.206689 -0.369952 8 6 0 -1.492123 -1.362477 0.529879 9 1 0 1.068122 0.371080 2.064050 10 6 0 -2.584593 -1.208197 -0.242419 11 6 0 -2.988579 0.114683 -0.704044 12 1 0 -1.178170 -2.344933 0.882564 13 1 0 -3.199597 -2.053147 -0.547491 14 1 0 -3.882120 0.176531 -1.322919 15 1 0 -0.663638 3.225545 0.424719 16 1 0 0.722592 -1.395451 2.078039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343594 0.000000 3 C 2.485927 1.487453 0.000000 4 C 2.941024 2.485923 1.343592 0.000000 5 H 2.637392 2.187301 3.498527 4.657921 0.000000 6 H 1.079955 2.140318 2.769611 2.697370 3.717322 7 C 2.441674 1.473415 2.526660 3.780424 1.090032 8 C 3.780428 2.526663 1.473414 2.441671 3.922391 9 H 2.697388 2.769625 2.140329 1.079958 4.922330 10 C 4.218188 2.875138 2.469303 3.674885 3.441604 11 C 3.674886 2.469301 2.875130 4.218179 2.129736 12 H 4.657925 3.498529 2.187300 2.637386 5.012282 13 H 5.304633 3.962349 3.470605 4.573022 4.305029 14 H 4.573023 3.470604 3.962344 5.304627 2.493258 15 H 1.079498 2.136965 3.486031 4.020464 2.437932 16 H 4.020465 3.486036 2.136975 1.079500 5.612902 6 7 8 9 10 6 H 0.000000 7 C 3.451624 0.000000 8 C 4.218632 2.832440 0.000000 9 H 2.077429 4.218646 3.451630 0.000000 10 C 4.917808 2.438028 1.346751 4.599591 0.000000 11 C 4.599579 1.346750 2.438022 4.917815 1.458189 12 H 4.922313 3.922393 1.090033 3.717319 2.129737 13 H 6.001180 3.393156 2.133827 5.559716 1.088687 14 H 5.559706 2.133825 3.393154 6.001191 2.183696 15 H 1.800080 2.702362 4.663411 3.719459 4.877829 16 H 3.719436 4.663419 2.702379 1.800060 4.044387 11 12 13 14 15 11 C 0.000000 12 H 3.441601 0.000000 13 H 2.183695 2.493264 0.000000 14 H 1.088690 4.305030 2.457354 0.000000 15 H 4.044369 5.612896 5.936402 4.765433 0.000000 16 H 4.877836 2.437945 4.765453 5.936414 5.099874 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 -1.750448 1.470488 0.008266 2 6 0 -0.620403 0.743726 0.000481 3 6 0 -0.620399 -0.743726 -0.000517 4 6 0 -1.750441 -1.470489 -0.008231 5 1 0 0.675019 2.506111 -0.012463 6 1 0 -2.740264 1.038601 0.014674 7 6 0 0.690579 1.416208 -0.006286 8 6 0 0.690584 -1.416205 0.006225 9 1 0 -2.740269 -1.038622 -0.014611 10 6 0 1.848856 -0.729081 0.004237 11 6 0 1.848850 0.729083 -0.004184 12 1 0 0.675023 -2.506111 0.012263 13 1 0 2.816150 -1.228643 0.008685 14 1 0 2.816144 1.228651 -0.008566 15 1 0 -1.762424 2.549920 0.009035 16 1 0 -1.762436 -2.549922 -0.008962 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179381 2.3558093 1.3601287 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 186.6671570484 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylylene.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) = 0.872904875022E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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 -0.000001647 -0.000006365 0.000000523 2 6 0.000002287 0.000004778 0.000000504 3 6 0.000003732 -0.000000920 0.000002856 4 6 0.000000533 0.000003101 0.000000282 5 1 0.000000505 -0.000000480 -0.000001093 6 1 0.000000562 0.000001025 -0.000000232 7 6 -0.000002839 0.000000320 -0.000001641 8 6 -0.000002700 -0.000004125 0.000000213 9 1 -0.000001358 0.000000180 -0.000000886 10 6 0.000000998 0.000002166 0.000000443 11 6 -0.000000535 -0.000000557 -0.000001221 12 1 0.000000418 0.000000379 -0.000001877 13 1 -0.000000222 -0.000000261 0.000000952 14 1 0.000000760 0.000000259 0.000001015 15 1 0.000000503 0.000000790 0.000000905 16 1 -0.000000997 -0.000000292 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006365 RMS 0.000001846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003807 RMS 0.000001252 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.88D-08 DEPred=-1.78D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.76D-02 DXMaxT set to 3.65D-01 ITU= 0 0 0 0 0 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00002 0.01186 0.01659 0.01808 0.02035 Eigenvalues --- 0.02087 0.02210 0.02320 0.02533 0.02661 Eigenvalues --- 0.02826 0.03489 0.03906 0.14814 0.15598 Eigenvalues --- 0.16000 0.16000 0.16002 0.16010 0.16025 Eigenvalues --- 0.16067 0.19531 0.22070 0.22919 0.24408 Eigenvalues --- 0.25004 0.33369 0.34153 0.34536 0.34769 Eigenvalues --- 0.34808 0.34976 0.35251 0.35676 0.35882 Eigenvalues --- 0.35972 0.36048 0.36535 0.53146 0.55128 Eigenvalues --- 0.56153 0.56584 Eigenvalue 1 is 1.69D-05 Eigenvector: D5 D7 D6 D8 D19 1 0.38424 0.35670 0.35577 0.32823 -0.26104 D10 D20 D9 D17 D12 1 -0.25854 -0.23999 -0.23813 -0.23336 -0.23177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.41999590D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.90160 -0.53761 -0.47728 0.06725 0.04604 Iteration 1 RMS(Cart)= 0.00666993 RMS(Int)= 0.00001060 Iteration 2 RMS(Cart)= 0.00001760 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53902 0.00000 0.00001 -0.00001 0.00000 2.53902 R2 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R3 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R4 2.81088 0.00000 0.00001 0.00000 0.00000 2.81088 R5 2.78435 0.00000 -0.00001 0.00001 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 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R9 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 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 2.75558 0.00000 -0.00001 0.00000 0.00000 2.75557 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R16 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 A1 2.15865 0.00000 -0.00001 0.00001 0.00000 2.15866 A2 2.15341 0.00000 -0.00001 0.00001 0.00000 2.15341 A3 1.97112 0.00000 0.00001 -0.00002 -0.00001 1.97111 A4 2.14232 0.00000 -0.00001 -0.00001 -0.00001 2.14231 A5 2.09612 0.00000 -0.00002 0.00001 0.00000 2.09612 A6 2.04475 0.00000 0.00003 0.00000 0.00002 2.04476 A7 2.14232 0.00000 0.00000 -0.00001 -0.00001 2.14231 A8 2.04475 0.00000 0.00003 0.00000 0.00001 2.04476 A9 2.09612 0.00000 -0.00002 0.00001 0.00000 2.09611 A10 2.15867 0.00000 0.00001 -0.00001 0.00000 2.15867 A11 2.15343 0.00000 0.00001 -0.00001 0.00000 2.15343 A12 1.97108 0.00000 -0.00002 0.00002 0.00000 1.97108 A13 2.03050 0.00000 -0.00001 0.00001 0.00000 2.03050 A14 2.13219 0.00000 0.00002 0.00000 0.00001 2.13219 A15 2.12050 0.00000 -0.00001 0.00000 -0.00001 2.12049 A16 2.13219 0.00000 0.00002 -0.00001 0.00000 2.13219 A17 2.03050 0.00000 -0.00001 0.00001 0.00000 2.03050 A18 2.12050 0.00000 -0.00001 0.00000 -0.00001 2.12049 A19 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A20 2.12943 0.00000 0.00000 -0.00001 -0.00001 2.12942 A21 2.04754 0.00000 -0.00001 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 2.04753 0.00000 0.00000 0.00000 0.00000 2.04754 D1 0.00034 0.00000 -0.00030 0.00002 -0.00028 0.00006 D2 -3.14027 0.00000 -0.00110 0.00001 -0.00109 -3.14136 D3 -3.14156 0.00000 -0.00005 0.00003 -0.00003 -3.14158 D4 0.00101 0.00000 -0.00085 0.00002 -0.00083 0.00018 D5 0.01285 0.00000 -0.01057 -0.00013 -0.01071 0.00214 D6 -3.12965 0.00000 -0.00980 -0.00013 -0.00993 -3.13958 D7 -3.12969 0.00000 -0.00980 -0.00013 -0.00992 -3.13962 D8 0.01099 0.00000 -0.00903 -0.00012 -0.00914 0.00185 D9 -0.00808 0.00000 0.00659 0.00010 0.00669 -0.00139 D10 3.13282 0.00000 0.00716 0.00010 0.00726 3.14008 D11 3.13443 0.00000 0.00583 0.00010 0.00593 3.14036 D12 -0.00784 0.00000 0.00640 0.00009 0.00650 -0.00135 D13 0.00038 0.00000 -0.00031 0.00000 -0.00031 0.00007 D14 -3.14152 0.00000 -0.00006 0.00001 -0.00005 -3.14156 D15 -3.14028 0.00000 -0.00110 -0.00001 -0.00111 -3.14139 D16 0.00101 0.00000 -0.00085 0.00000 -0.00085 0.00016 D17 -0.00772 0.00000 0.00640 0.00006 0.00646 -0.00126 D18 3.13458 0.00000 0.00583 0.00004 0.00587 3.14044 D19 3.13299 0.00000 0.00715 0.00007 0.00722 3.14020 D20 -0.00790 0.00000 0.00658 0.00004 0.00663 -0.00127 D21 0.00062 0.00000 -0.00049 0.00000 -0.00049 0.00013 D22 -3.14091 0.00000 -0.00056 0.00000 -0.00056 -3.14147 D23 3.14149 0.00000 0.00011 0.00000 0.00010 -3.14159 D24 -0.00003 0.00000 0.00004 0.00000 0.00003 0.00000 D25 0.00049 0.00000 -0.00049 0.00004 -0.00045 0.00004 D26 -3.14100 0.00000 -0.00056 0.00002 -0.00054 -3.14154 D27 3.14135 0.00000 0.00011 0.00006 0.00017 3.14151 D28 -0.00015 0.00000 0.00004 0.00004 0.00008 -0.00007 D29 0.00332 0.00000 -0.00268 -0.00007 -0.00275 0.00057 D30 -3.13834 0.00000 -0.00261 -0.00007 -0.00268 -3.14102 D31 -3.13837 0.00000 -0.00262 -0.00005 -0.00267 -3.14103 D32 0.00316 0.00000 -0.00255 -0.00005 -0.00260 0.00057 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.019070 0.001800 NO RMS Displacement 0.006670 0.001200 NO Predicted change in Energy=-6.021986D-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) 1.08 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0795 -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) 1.08 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0795 -DE/DX = 0.0 ! ! R10 R(5,7) 1.09 -DE/DX = 0.0 ! ! R11 R(7,11) 1.3468 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3468 -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) 123.6818 -DE/DX = 0.0 ! ! A2 A(2,1,15) 123.3814 -DE/DX = 0.0 ! ! A3 A(6,1,15) 112.9368 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.7459 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.0987 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.1553 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.7458 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.1555 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.0987 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.6829 -DE/DX = 0.0 ! ! A11 A(3,4,16) 123.3825 -DE/DX = 0.0 ! ! A12 A(9,4,16) 112.9346 -DE/DX = 0.0 ! ! A13 A(2,7,5) 116.339 -DE/DX = 0.0 ! ! A14 A(2,7,11) 122.1653 -DE/DX = 0.0 ! ! A15 A(5,7,11) 121.4957 -DE/DX = 0.0 ! ! A16 A(3,8,10) 122.1655 -DE/DX = 0.0 ! ! A17 A(3,8,12) 116.3388 -DE/DX = 0.0 ! ! A18 A(10,8,12) 121.4957 -DE/DX = 0.0 ! ! A19 A(8,10,11) 120.6775 -DE/DX = 0.0 ! ! A20 A(8,10,13) 122.0073 -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) 0.0195 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -179.9244 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -179.9979 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 0.0581 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.7364 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -179.3156 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -179.3181 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 0.6298 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -0.4632 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 179.4976 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) 179.5898 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) -0.4493 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 0.0217 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) -179.9956 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -179.9248 -DE/DX = 0.0 ! ! D16 D(8,3,4,16) 0.0579 -DE/DX = 0.0 ! ! D17 D(2,3,8,10) -0.4425 -DE/DX = 0.0 ! ! D18 D(2,3,8,12) 179.598 -DE/DX = 0.0 ! ! D19 D(4,3,8,10) 179.507 -DE/DX = 0.0 ! ! D20 D(4,3,8,12) -0.4526 -DE/DX = 0.0 ! ! D21 D(2,7,11,10) 0.0355 -DE/DX = 0.0 ! ! D22 D(2,7,11,14) -179.9608 -DE/DX = 0.0 ! ! D23 D(5,7,11,10) -180.0057 -DE/DX = 0.0 ! ! D24 D(5,7,11,14) -0.0019 -DE/DX = 0.0 ! ! D25 D(3,8,10,11) 0.0283 -DE/DX = 0.0 ! ! D26 D(3,8,10,13) -179.966 -DE/DX = 0.0 ! ! D27 D(12,8,10,11) 179.9858 -DE/DX = 0.0 ! ! D28 D(12,8,10,13) -0.0085 -DE/DX = 0.0 ! ! D29 D(8,10,11,7) 0.1902 -DE/DX = 0.0 ! ! D30 D(8,10,11,14) -179.8134 -DE/DX = 0.0 ! ! D31 D(13,10,11,7) -179.8151 -DE/DX = 0.0 ! ! D32 D(13,10,11,14) 0.1813 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377857 2.242253 0.766454 2 6 0 -1.064453 1.126925 0.466662 3 6 0 -0.657749 -0.221376 0.945400 4 6 0 0.418098 -0.421856 1.724887 5 1 0 -2.564449 2.201757 -0.707660 6 1 0 0.515855 2.250633 1.372680 7 6 0 -2.274687 1.206689 -0.369952 8 6 0 -1.492123 -1.362477 0.529879 9 1 0 1.068122 0.371080 2.064050 10 6 0 -2.584593 -1.208197 -0.242419 11 6 0 -2.988579 0.114683 -0.704044 12 1 0 -1.178170 -2.344933 0.882564 13 1 0 -3.199597 -2.053147 -0.547491 14 1 0 -3.882120 0.176531 -1.322919 15 1 0 -0.663638 3.225545 0.424719 16 1 0 0.722592 -1.395451 2.078039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343594 0.000000 3 C 2.485927 1.487453 0.000000 4 C 2.941024 2.485923 1.343592 0.000000 5 H 2.637392 2.187301 3.498527 4.657921 0.000000 6 H 1.079955 2.140318 2.769611 2.697370 3.717322 7 C 2.441674 1.473415 2.526660 3.780424 1.090032 8 C 3.780428 2.526663 1.473414 2.441671 3.922391 9 H 2.697388 2.769625 2.140329 1.079958 4.922330 10 C 4.218188 2.875138 2.469303 3.674885 3.441604 11 C 3.674886 2.469301 2.875130 4.218179 2.129736 12 H 4.657925 3.498529 2.187300 2.637386 5.012282 13 H 5.304633 3.962349 3.470605 4.573022 4.305029 14 H 4.573023 3.470604 3.962344 5.304627 2.493258 15 H 1.079498 2.136965 3.486031 4.020464 2.437932 16 H 4.020465 3.486036 2.136975 1.079500 5.612902 6 7 8 9 10 6 H 0.000000 7 C 3.451624 0.000000 8 C 4.218632 2.832440 0.000000 9 H 2.077429 4.218646 3.451630 0.000000 10 C 4.917808 2.438028 1.346751 4.599591 0.000000 11 C 4.599579 1.346750 2.438022 4.917815 1.458189 12 H 4.922313 3.922393 1.090033 3.717319 2.129737 13 H 6.001180 3.393156 2.133827 5.559716 1.088687 14 H 5.559706 2.133825 3.393154 6.001191 2.183696 15 H 1.800080 2.702362 4.663411 3.719459 4.877829 16 H 3.719436 4.663419 2.702379 1.800060 4.044387 11 12 13 14 15 11 C 0.000000 12 H 3.441601 0.000000 13 H 2.183695 2.493264 0.000000 14 H 1.088690 4.305030 2.457354 0.000000 15 H 4.044369 5.612896 5.936402 4.765433 0.000000 16 H 4.877836 2.437945 4.765453 5.936414 5.099874 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 -1.750448 1.470488 0.008266 2 6 0 -0.620403 0.743726 0.000481 3 6 0 -0.620399 -0.743726 -0.000517 4 6 0 -1.750441 -1.470489 -0.008231 5 1 0 0.675019 2.506111 -0.012463 6 1 0 -2.740264 1.038601 0.014674 7 6 0 0.690579 1.416208 -0.006286 8 6 0 0.690584 -1.416205 0.006225 9 1 0 -2.740269 -1.038622 -0.014611 10 6 0 1.848856 -0.729081 0.004237 11 6 0 1.848850 0.729083 -0.004184 12 1 0 0.675023 -2.506111 0.012263 13 1 0 2.816150 -1.228643 0.008685 14 1 0 2.816144 1.228651 -0.008566 15 1 0 -1.762424 2.549920 0.009035 16 1 0 -1.762436 -2.549922 -0.008962 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179381 2.3558093 1.3601287 ********************************************************************** 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 -1.00941 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50335 -0.48948 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -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 0.22226 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 -1.00941 -0.98690 -0.89955 -0.83293 1 1 C 1S 0.18953 -0.33457 0.30696 0.34885 0.29556 2 1PX 0.08808 -0.06596 0.11074 0.03693 -0.10975 3 1PY -0.06204 0.08584 -0.00853 -0.00932 0.00963 4 1PZ -0.00057 0.00065 -0.00067 -0.00010 0.00051 5 2 C 1S 0.39200 -0.30081 0.30430 0.14477 -0.16612 6 1PX 0.05118 0.18269 0.00277 -0.16519 -0.24532 7 1PY -0.04423 0.01645 0.20405 0.09606 0.06975 8 1PZ -0.00007 -0.00064 0.00023 0.00145 0.00116 9 3 C 1S 0.39200 -0.30081 -0.30431 -0.14477 -0.16612 10 1PX 0.05118 0.18269 -0.00277 0.16519 -0.24532 11 1PY 0.04423 -0.01645 0.20405 0.09606 -0.06976 12 1PZ 0.00007 0.00063 0.00023 0.00145 -0.00115 13 4 C 1S 0.18953 -0.33456 -0.30696 -0.34884 0.29556 14 1PX 0.08808 -0.06596 -0.11074 -0.03693 -0.10975 15 1PY 0.06204 -0.08584 -0.00853 -0.00932 -0.00963 16 1PZ 0.00057 -0.00065 -0.00067 -0.00010 -0.00050 17 5 H 1S 0.10973 0.03187 0.17483 -0.11644 -0.08729 18 6 H 1S 0.06830 -0.14965 0.09082 0.13843 0.19990 19 7 C 1S 0.35014 0.13723 0.37811 -0.28294 -0.21153 20 1PX -0.00345 0.17979 -0.03911 -0.19294 0.15747 21 1PY -0.11790 -0.05533 -0.00093 0.01404 0.01200 22 1PZ 0.00070 -0.00006 0.00041 0.00054 -0.00011 23 8 C 1S 0.35014 0.13724 -0.37811 0.28293 -0.21153 24 1PX -0.00345 0.17979 0.03911 0.19295 0.15747 25 1PY 0.11790 0.05534 -0.00093 0.01403 -0.01200 26 1PZ -0.00069 0.00006 0.00041 0.00054 0.00012 27 9 H 1S 0.06830 -0.14964 -0.09082 -0.13843 0.19991 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 -0.00041 -0.00038 -0.00039 0.00102 -0.00056 32 11 C 1S 0.33428 0.36962 0.17345 -0.28918 0.28444 33 1PX -0.11561 -0.02839 -0.08439 0.07219 0.19075 34 1PY -0.04673 -0.06062 0.11961 -0.18980 -0.12393 35 1PZ 0.00040 0.00037 -0.00040 0.00103 0.00057 36 12 H 1S 0.10972 0.03187 -0.17483 0.11644 -0.08729 37 13 H 1S 0.09871 0.14315 -0.06984 0.14222 0.19345 38 14 H 1S 0.09871 0.14314 0.06984 -0.14222 0.19345 39 15 H 1S 0.06310 -0.11399 0.13960 0.15522 0.14323 40 16 H 1S 0.06310 -0.11399 -0.13960 -0.15522 0.14323 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 -0.08906 0.03319 -0.03289 2 1PX -0.05833 -0.21607 0.26020 0.18568 0.26360 3 1PY 0.17950 0.06771 -0.09440 0.29040 -0.24924 4 1PZ 0.00046 0.00187 -0.00209 -0.00054 -0.00117 5 2 C 1S -0.22572 -0.19670 0.09983 0.02534 0.21254 6 1PX 0.03482 -0.16371 -0.13656 0.17010 -0.14838 7 1PY 0.30888 -0.11170 0.08512 0.25906 0.08052 8 1PZ -0.00006 0.00182 0.00001 -0.00009 0.00262 9 3 C 1S -0.22572 0.19670 0.09984 0.02534 -0.21253 10 1PX 0.03482 0.16370 -0.13657 0.17010 0.14838 11 1PY -0.30888 -0.11170 -0.08512 -0.25906 0.08051 12 1PZ 0.00006 0.00181 -0.00001 0.00010 0.00260 13 4 C 1S 0.17155 -0.25637 -0.08905 0.03319 0.03288 14 1PX -0.05834 0.21607 0.26022 0.18568 -0.26358 15 1PY -0.17951 0.06771 0.09442 -0.29039 -0.24924 16 1PZ -0.00045 0.00185 0.00207 0.00055 -0.00115 17 5 H 1S 0.25025 -0.07866 0.18663 -0.09021 -0.24462 18 6 H 1S 0.07727 0.21247 -0.18368 -0.17963 -0.11031 19 7 C 1S 0.27468 -0.14275 0.00851 -0.07179 -0.17402 20 1PX 0.03763 0.28509 -0.06668 -0.28398 0.02425 21 1PY 0.20850 -0.01812 0.28321 -0.09942 -0.21994 22 1PZ -0.00087 -0.00030 -0.00129 0.00177 0.00212 23 8 C 1S 0.27468 0.14275 0.00850 -0.07179 0.17402 24 1PX 0.03763 -0.28509 -0.06668 -0.28398 -0.02426 25 1PY -0.20850 -0.01813 -0.28320 0.09942 -0.21996 26 1PZ 0.00086 -0.00032 0.00127 -0.00176 0.00208 27 9 H 1S 0.07727 -0.21247 -0.18368 -0.17962 0.11030 28 10 C 1S -0.09115 -0.23902 0.02955 0.02954 -0.18601 29 1PX -0.10723 -0.08585 0.35387 0.11232 -0.14403 30 1PY -0.20439 0.14436 -0.13957 0.30649 0.08102 31 1PZ 0.00093 -0.00104 0.00106 -0.00187 -0.00027 32 11 C 1S -0.09115 0.23902 0.02954 0.02954 0.18601 33 1PX -0.10723 0.08585 0.35386 0.11232 0.14406 34 1PY 0.20439 0.14436 0.13956 -0.30648 0.08102 35 1PZ -0.00095 -0.00104 -0.00104 0.00190 -0.00025 36 12 H 1S 0.25025 0.07867 0.18662 -0.09021 0.24463 37 13 H 1S -0.04313 -0.19636 0.26436 -0.01024 -0.20804 38 14 H 1S -0.04314 0.19637 0.26434 -0.01024 0.20806 39 15 H 1S 0.18708 0.16678 -0.10405 0.19946 -0.19282 40 16 H 1S 0.18708 -0.16678 -0.10406 0.19946 0.19282 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50335 -0.48948 -0.48380 1 1 C 1S -0.02313 0.02341 -0.03962 -0.00113 -0.02881 2 1PX 0.14704 0.33692 0.17537 0.00676 -0.13743 3 1PY -0.02947 -0.12029 0.45633 0.00838 -0.29346 4 1PZ -0.00200 -0.00239 -0.00571 0.26501 0.00022 5 2 C 1S -0.04423 -0.05556 -0.00969 -0.00150 -0.06538 6 1PX -0.17412 -0.31505 0.15113 0.00245 0.01678 7 1PY 0.01938 0.23687 0.04272 0.00023 0.17647 8 1PZ -0.00050 0.00189 -0.00835 0.41179 -0.00051 9 3 C 1S 0.04423 -0.05556 0.00970 0.00156 -0.06539 10 1PX 0.17412 -0.31506 -0.15112 -0.00240 0.01676 11 1PY 0.01939 -0.23687 0.04276 0.00039 -0.17647 12 1PZ -0.00049 -0.00183 -0.00836 0.41179 0.00091 13 4 C 1S 0.02312 0.02342 0.03962 0.00115 -0.02881 14 1PX -0.14705 0.33691 -0.17538 -0.00665 -0.13745 15 1PY -0.02947 0.12032 0.45630 0.00811 0.29350 16 1PZ -0.00198 0.00240 -0.00572 0.26501 0.00004 17 5 H 1S 0.29602 -0.06035 -0.10471 0.00028 0.16438 18 6 H 1S -0.09669 -0.18693 -0.24675 -0.00594 0.18450 19 7 C 1S -0.06601 -0.02591 -0.07048 -0.00086 0.07025 20 1PX -0.03297 0.20801 -0.10469 0.00118 -0.19901 21 1PY 0.45475 -0.05472 -0.10569 0.00277 0.16508 22 1PZ -0.00365 0.00081 -0.00440 0.36462 -0.00052 23 8 C 1S 0.06601 -0.02590 0.07047 0.00080 0.07025 24 1PX 0.03297 0.20802 0.10470 -0.00104 -0.19899 25 1PY 0.45474 0.05472 -0.10568 0.00292 -0.16509 26 1PZ -0.00359 -0.00075 -0.00442 0.36462 0.00085 27 9 H 1S 0.09670 -0.18692 0.24675 0.00579 0.18452 28 10 C 1S 0.02978 0.05117 -0.06320 -0.00005 0.01585 29 1PX -0.30936 -0.28029 -0.13706 -0.00121 0.01294 30 1PY 0.02598 0.07378 0.01603 0.00190 0.39485 31 1PZ -0.00205 -0.00102 -0.00524 0.35643 -0.00207 32 11 C 1S -0.02978 0.05117 0.06320 0.00002 0.01585 33 1PX 0.30937 -0.28027 0.13707 0.00121 0.01296 34 1PY 0.02598 -0.07378 0.01607 0.00234 -0.39485 35 1PZ -0.00204 0.00103 -0.00522 0.35643 0.00243 36 12 H 1S -0.29601 -0.06035 0.10471 -0.00046 0.16439 37 13 H 1S -0.19272 -0.18436 -0.13432 -0.00040 -0.12225 38 14 H 1S 0.19272 -0.18434 0.13433 0.00056 -0.12224 39 15 H 1S -0.02594 -0.08295 0.30744 0.00574 -0.23305 40 16 H 1S 0.02594 -0.08296 -0.30742 -0.00553 -0.23308 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 1 1 C 1S 0.03692 0.02482 0.00045 0.00027 0.00047 2 1PX 0.30499 -0.02256 -0.00219 -0.00203 0.00350 3 1PY 0.06925 -0.20296 -0.00076 -0.00082 -0.00083 4 1PZ -0.00395 0.00300 -0.34863 -0.35260 0.45569 5 2 C 1S -0.06393 -0.02316 -0.00004 -0.00033 -0.00025 6 1PX -0.29205 0.12198 -0.00299 -0.00085 0.00097 7 1PY -0.01289 0.37173 0.00020 0.00404 0.00035 8 1PZ -0.00039 0.00307 -0.36020 -0.34970 0.23239 9 3 C 1S 0.06392 -0.02316 0.00004 -0.00035 -0.00026 10 1PX 0.29205 0.12198 0.00296 -0.00084 0.00096 11 1PY -0.01289 -0.37173 0.00025 -0.00404 -0.00035 12 1PZ -0.00042 -0.00317 -0.36024 0.34965 -0.23239 13 4 C 1S -0.03692 0.02482 -0.00045 0.00026 0.00047 14 1PX -0.30500 -0.02257 0.00218 -0.00202 0.00347 15 1PY 0.06927 0.20297 -0.00080 0.00084 0.00081 16 1PZ -0.00394 -0.00308 -0.34867 0.35255 -0.45569 17 5 H 1S 0.02508 -0.24150 -0.00015 -0.00269 0.00038 18 6 H 1S -0.21114 0.11552 0.00028 0.00051 -0.00005 19 7 C 1S -0.02341 0.02986 -0.00051 0.00036 -0.00015 20 1PX 0.34207 -0.11532 0.00146 -0.00210 -0.00052 21 1PY 0.04997 -0.29122 0.00154 -0.00561 -0.00160 22 1PZ -0.00394 0.00593 0.22557 -0.43014 -0.36637 23 8 C 1S 0.02341 0.02986 0.00051 0.00037 -0.00015 24 1PX -0.34207 -0.11532 -0.00145 -0.00212 -0.00053 25 1PY 0.04997 0.29123 0.00148 0.00554 0.00156 26 1PZ -0.00395 -0.00591 0.22551 0.43017 0.36637 27 9 H 1S 0.21115 0.11552 -0.00029 0.00052 -0.00005 28 10 C 1S 0.02577 -0.01980 -0.00021 0.00008 -0.00005 29 1PX 0.29238 0.06095 -0.00009 -0.00021 -0.00029 30 1PY 0.00806 -0.28095 0.00277 -0.00101 0.00209 31 1PZ -0.00300 -0.00051 0.44472 0.26141 0.32263 32 11 C 1S -0.02577 -0.01980 0.00022 0.00009 -0.00005 33 1PX -0.29238 0.06095 0.00003 -0.00020 -0.00025 34 1PY 0.00805 0.28095 0.00275 0.00100 -0.00210 35 1PZ -0.00303 0.00051 0.44475 -0.26136 -0.32263 36 12 H 1S -0.02508 -0.24150 0.00018 -0.00267 0.00038 37 13 H 1S 0.23253 0.14931 0.00029 0.00133 0.00008 38 14 H 1S -0.23254 0.14931 -0.00031 0.00133 0.00009 39 15 H 1S 0.07533 -0.16740 -0.00057 -0.00096 -0.00024 40 16 H 1S -0.07534 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0.00002 -0.00042 -0.00017 0.00045 -0.07614 39 15 H 1S 0.00008 -0.00031 0.00009 0.00023 -0.15360 40 16 H 1S -0.00008 0.00031 0.00008 0.00023 0.15361 26 27 28 29 30 V V V V V Eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 1 1 C 1S 0.05397 -0.06419 0.03831 0.12451 -0.16856 2 1PX 0.15190 -0.03533 -0.01821 0.07723 -0.26134 3 1PY -0.01332 -0.01908 -0.05302 -0.17327 0.14093 4 1PZ 0.00001 -0.00004 0.00039 -0.00021 0.00190 5 2 C 1S 0.15666 0.38186 -0.19690 -0.19125 0.22534 6 1PX 0.40169 0.17094 -0.25988 0.01505 -0.23263 7 1PY 0.11703 -0.27456 -0.14154 -0.12324 0.07174 8 1PZ -0.00448 -0.00069 0.00086 -0.00122 0.00137 9 3 C 1S 0.15667 -0.38186 0.19689 -0.19124 -0.22525 10 1PX 0.40168 -0.17094 0.25987 0.01505 0.23255 11 1PY -0.11702 -0.27456 -0.14153 0.12323 0.07168 12 1PZ 0.00447 -0.00070 0.00085 0.00121 0.00135 13 4 C 1S 0.05397 0.06419 -0.03831 0.12451 0.16852 14 1PX 0.15190 0.03533 0.01822 0.07721 0.26122 15 1PY 0.01332 -0.01908 -0.05302 0.17327 0.14086 16 1PZ -0.00001 -0.00003 0.00040 0.00021 0.00189 17 5 H 1S -0.00561 -0.03586 -0.13242 0.06890 0.06641 18 6 H 1S 0.13984 0.01123 -0.10520 -0.11192 -0.05393 19 7 C 1S -0.17193 -0.11847 0.15499 0.27684 -0.20985 20 1PX 0.39284 0.16417 -0.36035 0.15759 -0.21166 21 1PY 0.15110 0.12357 -0.02857 -0.28533 0.10623 22 1PZ -0.00063 -0.00077 0.00113 0.00198 -0.00039 23 8 C 1S -0.17193 0.11848 -0.15499 0.27684 0.20993 24 1PX 0.39284 -0.16417 0.36035 0.15760 0.21168 25 1PY -0.15109 0.12358 -0.02857 0.28533 0.10619 26 1PZ 0.00063 -0.00075 0.00115 -0.00194 -0.00037 27 9 H 1S 0.13984 -0.01123 0.10520 -0.11194 0.05389 28 10 C 1S 0.00992 0.18148 0.15367 -0.17693 -0.34071 29 1PX 0.12789 -0.03523 0.12018 0.35714 0.15430 30 1PY 0.01623 0.36605 0.37411 0.11152 0.03255 31 1PZ 0.00087 -0.00225 -0.00212 0.00044 0.00003 32 11 C 1S 0.00991 -0.18148 -0.15367 -0.17692 0.34076 33 1PX 0.12789 0.03523 -0.12018 0.35714 -0.15419 34 1PY -0.01622 0.36604 0.37411 -0.11153 0.03258 35 1PZ -0.00085 -0.00224 -0.00214 -0.00041 0.00002 36 12 H 1S -0.00561 0.03586 0.13242 0.06889 -0.06650 37 13 H 1S -0.16745 0.07648 -0.07826 -0.12999 0.15799 38 14 H 1S -0.16746 -0.07648 0.07826 -0.12999 -0.15813 39 15 H 1S -0.05629 0.11025 0.04014 0.09037 -0.00852 40 16 H 1S -0.05629 -0.11026 -0.04014 0.09037 0.00849 31 32 33 34 35 V V V V V Eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 1 1 C 1S 0.10839 -0.09439 -0.08026 -0.02371 -0.01528 2 1PX 0.25997 -0.27728 -0.04070 0.30870 -0.18295 3 1PY -0.15049 0.15909 0.31121 0.23108 -0.19508 4 1PZ -0.00138 0.00217 0.00056 -0.00192 0.00117 5 2 C 1S -0.19096 0.19742 0.12510 -0.12199 0.00952 6 1PX 0.19711 -0.23360 -0.15773 -0.05910 -0.04704 7 1PY -0.12608 0.12598 0.10034 -0.13757 0.04841 8 1PZ -0.00231 0.00101 0.00085 0.00045 0.00021 9 3 C 1S -0.19106 -0.19740 0.12515 -0.12199 -0.00951 10 1PX 0.19720 0.23358 -0.15778 -0.05909 0.04710 11 1PY 0.12611 0.12597 -0.10034 0.13762 0.04839 12 1PZ 0.00229 0.00100 -0.00085 -0.00045 0.00021 13 4 C 1S 0.10847 0.09440 -0.08029 -0.02370 0.01531 14 1PX 0.26007 0.27726 -0.04071 0.30881 0.18284 15 1PY 0.15055 0.15905 -0.31130 -0.23121 -0.19490 16 1PZ 0.00136 0.00215 -0.00054 0.00191 0.00117 17 5 H 1S 0.24061 -0.02312 0.35738 -0.26339 -0.31061 18 6 H 1S 0.08088 -0.11752 0.14955 0.34651 -0.24109 19 7 C 1S -0.18052 0.12860 -0.09899 0.24167 0.24891 20 1PX -0.04124 0.18373 0.09764 -0.03291 0.07288 21 1PY -0.10580 -0.07672 -0.31518 0.10426 0.15762 22 1PZ 0.00113 0.00002 0.00142 -0.00047 -0.00105 23 8 C 1S -0.18043 -0.12861 -0.09901 0.24158 -0.24901 24 1PX -0.04114 -0.18370 0.09765 -0.03295 -0.07292 25 1PY 0.10586 -0.07666 0.31522 -0.10420 0.15763 26 1PZ -0.00111 0.00001 -0.00138 0.00045 -0.00103 27 9 H 1S 0.08090 0.11752 0.14959 0.34665 0.24092 28 10 C 1S -0.12856 0.30601 -0.08777 -0.07232 -0.08814 29 1PX -0.24489 0.04468 0.07042 0.02751 -0.25972 30 1PY 0.06882 -0.11274 0.03340 0.06907 -0.10071 31 1PZ -0.00077 0.00074 -0.00016 -0.00030 0.00027 32 11 C 1S -0.12841 -0.30605 -0.08771 -0.07228 0.08823 33 1PX -0.24497 -0.04467 0.07047 0.02761 0.25971 34 1PY -0.06880 -0.11276 -0.03340 -0.06912 -0.10064 35 1PZ 0.00074 0.00075 0.00017 0.00031 0.00030 36 12 H 1S 0.24058 0.02318 0.35743 -0.26327 0.31069 37 13 H 1S 0.33590 -0.30948 0.01573 0.05911 0.21652 38 14 H 1S 0.33583 0.30950 0.01565 0.05903 -0.21660 39 15 H 1S 0.05271 -0.06954 -0.24814 -0.19824 0.21138 40 16 H 1S 0.05271 0.06949 -0.24821 -0.19837 -0.21123 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 0.20601 -0.06923 0.08288 0.38041 -0.39849 2 1PX -0.20733 0.08770 0.11246 0.02672 0.15497 3 1PY 0.08681 -0.09535 0.33598 0.10355 0.00295 4 1PZ 0.00144 -0.00083 -0.00055 -0.00004 -0.00107 5 2 C 1S 0.09616 0.03258 0.08516 -0.14632 0.00818 6 1PX 0.03173 0.10862 -0.09604 0.10369 -0.20770 7 1PY 0.05701 -0.05356 -0.23318 -0.14374 0.06726 8 1PZ -0.00039 -0.00030 0.00040 -0.00101 0.00093 9 3 C 1S 0.09618 -0.03257 -0.08516 -0.14632 -0.00817 10 1PX 0.03172 -0.10862 0.09603 0.10369 0.20770 11 1PY -0.05702 -0.05356 -0.23318 0.14372 0.06726 12 1PZ 0.00039 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38 14 H 1S 0.85387 39 15 H 1S 0.84360 40 16 H 1S 0.84360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.366008 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937890 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937887 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.366011 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 0.841794 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 4.169429 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 0.841795 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 0.843597 0.000000 16 H 0.000000 0.000000 0.000000 0.843597 Mulliken charges: 1 1 C -0.366008 2 C 0.062110 3 C 0.062113 4 C -0.366011 5 H 0.150736 6 H 0.158206 7 C -0.169429 8 C -0.169428 9 H 0.158205 10 C -0.138147 11 C -0.138147 12 H 0.150736 13 H 0.146128 14 H 0.146128 15 H 0.156403 16 H 0.156403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051399 2 C 0.062110 3 C 0.062113 4 C -0.051403 7 C -0.018692 8 C -0.018691 10 C 0.007981 11 C 0.007981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2469 Y= 0.0000 Z= 0.0000 Tot= 0.2469 N-N= 1.866671570484D+02 E-N=-3.231313350730D+02 KE=-2.480823686728D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086329 -1.081330 2 O -1.009415 -1.000125 3 O -0.986899 -0.982691 4 O -0.899554 -0.888584 5 O -0.832933 -0.832209 6 O -0.764127 -0.752324 7 O -0.716570 -0.712476 8 O -0.625622 -0.604289 9 O -0.602195 -0.556580 10 O -0.589333 -0.589828 11 O -0.524621 -0.505932 12 O -0.520456 -0.476454 13 O -0.503346 -0.506247 14 O -0.489482 -0.472691 15 O -0.483804 -0.468013 16 O -0.445084 -0.422618 17 O -0.423344 -0.419225 18 O -0.396352 -0.399898 19 O -0.394912 -0.395008 20 O -0.315703 -0.337597 21 V -0.025020 -0.291015 22 V 0.041999 -0.252206 23 V 0.042292 -0.247879 24 V 0.098299 -0.215647 25 V 0.143747 -0.196676 26 V 0.146438 -0.192305 27 V 0.157607 -0.207695 28 V 0.171052 -0.177257 29 V 0.192486 -0.180378 30 V 0.200484 -0.188858 31 V 0.201359 -0.206630 32 V 0.214877 -0.188859 33 V 0.217909 -0.200722 34 V 0.220575 -0.217473 35 V 0.222265 -0.214186 36 V 0.225201 -0.215822 37 V 0.227154 -0.182119 38 V 0.230282 -0.198172 39 V 0.231217 -0.221349 40 V 0.242842 -0.220053 Total kinetic energy from orbitals=-2.480823686728D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C8H8|AD5215|04-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop =full||Title Card Required||0,1|C,-0.377857498,2.2422531935,0.76645386 28|C,-1.0644532236,1.1269252712,0.4666624671|C,-0.6577488229,-0.221376 3671,0.9454004372|C,0.4180983458,-0.4218562954,1.724887202|H,-2.564449 443,2.2017567531,-0.7076603262|H,0.5158546347,2.2506334081,1.372680490 9|C,-2.2746867429,1.2066888786,-0.3699521782|C,-1.4921231777,-1.362477 4842,0.5298792285|H,1.0681216145,0.3710795438,2.0640498531|C,-2.584592 6959,-1.2081972376,-0.2424194333|C,-2.9885788279,0.1146829983,-0.70404 42192|H,-1.17817011,-2.3449333639,0.8825638079|H,-3.1995973518,-2.0531 468391,-0.5474906818|H,-3.8821197024,0.1765313727,-1.322918656|H,-0.66 36378137,3.2255453772,0.4247187055|H,0.7225918149,-1.3954512093,2.0780 394398||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=3.531e-00 9|RMSF=1.846e-006|Dipole=-0.0757336,-0.0393184,-0.0463751|PG=C01 [X(C8 H8)]||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 5 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 04 19:15:53 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylylene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.377857498,2.2422531935,0.7664538628 C,0,-1.0644532236,1.1269252712,0.4666624671 C,0,-0.6577488229,-0.2213763671,0.9454004372 C,0,0.4180983458,-0.4218562954,1.724887202 H,0,-2.564449443,2.2017567531,-0.7076603262 H,0,0.5158546347,2.2506334081,1.3726804909 C,0,-2.2746867429,1.2066888786,-0.3699521782 C,0,-1.4921231777,-1.3624774842,0.5298792285 H,0,1.0681216145,0.3710795438,2.0640498531 C,0,-2.5845926959,-1.2081972376,-0.2424194333 C,0,-2.9885788279,0.1146829983,-0.7040442192 H,0,-1.17817011,-2.3449333639,0.8825638079 H,0,-3.1995973518,-2.0531468391,-0.5474906818 H,0,-3.8821197024,0.1765313727,-1.322918656 H,0,-0.6636378137,3.2255453772,0.4247187055 H,0,0.7225918149,-1.3954512093,2.0780394398 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) 1.08 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0795 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) 1.08 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0795 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.09 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.3468 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.3468 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) 123.6818 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 123.3814 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 112.9368 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.7459 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.0987 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.1553 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.7458 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 117.1555 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.0987 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.6829 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 123.3825 calculate D2E/DX2 analytically ! ! A12 A(9,4,16) 112.9346 calculate D2E/DX2 analytically ! ! A13 A(2,7,5) 116.339 calculate D2E/DX2 analytically ! ! A14 A(2,7,11) 122.1653 calculate D2E/DX2 analytically ! ! A15 A(5,7,11) 121.4957 calculate D2E/DX2 analytically ! ! A16 A(3,8,10) 122.1655 calculate D2E/DX2 analytically ! ! A17 A(3,8,12) 116.3388 calculate D2E/DX2 analytically ! ! A18 A(10,8,12) 121.4957 calculate D2E/DX2 analytically ! ! A19 A(8,10,11) 120.6775 calculate D2E/DX2 analytically ! ! A20 A(8,10,13) 122.0073 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) 0.0195 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -179.9244 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -179.9979 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 0.0581 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 0.7364 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -179.3156 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) -179.3181 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) 0.6298 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) -0.4632 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) 179.4976 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) 179.5898 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) -0.4493 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) 0.0217 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) -179.9956 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,9) -179.9248 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,16) 0.0579 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,10) -0.4425 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,12) 179.598 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,10) 179.507 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,12) -0.4526 calculate D2E/DX2 analytically ! ! D21 D(2,7,11,10) 0.0355 calculate D2E/DX2 analytically ! ! D22 D(2,7,11,14) -179.9608 calculate D2E/DX2 analytically ! ! D23 D(5,7,11,10) 179.9943 calculate D2E/DX2 analytically ! ! D24 D(5,7,11,14) -0.0019 calculate D2E/DX2 analytically ! ! D25 D(3,8,10,11) 0.0283 calculate D2E/DX2 analytically ! ! D26 D(3,8,10,13) -179.966 calculate D2E/DX2 analytically ! ! D27 D(12,8,10,11) 179.9858 calculate D2E/DX2 analytically ! ! D28 D(12,8,10,13) -0.0085 calculate D2E/DX2 analytically ! ! D29 D(8,10,11,7) 0.1902 calculate D2E/DX2 analytically ! ! D30 D(8,10,11,14) -179.8134 calculate D2E/DX2 analytically ! ! D31 D(13,10,11,7) -179.8151 calculate D2E/DX2 analytically ! ! D32 D(13,10,11,14) 0.1813 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 -0.377857 2.242253 0.766454 2 6 0 -1.064453 1.126925 0.466662 3 6 0 -0.657749 -0.221376 0.945400 4 6 0 0.418098 -0.421856 1.724887 5 1 0 -2.564449 2.201757 -0.707660 6 1 0 0.515855 2.250633 1.372680 7 6 0 -2.274687 1.206689 -0.369952 8 6 0 -1.492123 -1.362477 0.529879 9 1 0 1.068122 0.371080 2.064050 10 6 0 -2.584593 -1.208197 -0.242419 11 6 0 -2.988579 0.114683 -0.704044 12 1 0 -1.178170 -2.344933 0.882564 13 1 0 -3.199597 -2.053147 -0.547491 14 1 0 -3.882120 0.176531 -1.322919 15 1 0 -0.663638 3.225545 0.424719 16 1 0 0.722592 -1.395451 2.078039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343594 0.000000 3 C 2.485927 1.487453 0.000000 4 C 2.941024 2.485923 1.343592 0.000000 5 H 2.637392 2.187301 3.498527 4.657921 0.000000 6 H 1.079955 2.140318 2.769611 2.697370 3.717322 7 C 2.441674 1.473415 2.526660 3.780424 1.090032 8 C 3.780428 2.526663 1.473414 2.441671 3.922391 9 H 2.697388 2.769625 2.140329 1.079958 4.922330 10 C 4.218188 2.875138 2.469303 3.674885 3.441604 11 C 3.674886 2.469301 2.875130 4.218179 2.129736 12 H 4.657925 3.498529 2.187300 2.637386 5.012282 13 H 5.304633 3.962349 3.470605 4.573022 4.305029 14 H 4.573023 3.470604 3.962344 5.304627 2.493258 15 H 1.079498 2.136965 3.486031 4.020464 2.437932 16 H 4.020465 3.486036 2.136975 1.079500 5.612902 6 7 8 9 10 6 H 0.000000 7 C 3.451624 0.000000 8 C 4.218632 2.832440 0.000000 9 H 2.077429 4.218646 3.451630 0.000000 10 C 4.917808 2.438028 1.346751 4.599591 0.000000 11 C 4.599579 1.346750 2.438022 4.917815 1.458189 12 H 4.922313 3.922393 1.090033 3.717319 2.129737 13 H 6.001180 3.393156 2.133827 5.559716 1.088687 14 H 5.559706 2.133825 3.393154 6.001191 2.183696 15 H 1.800080 2.702362 4.663411 3.719459 4.877829 16 H 3.719436 4.663419 2.702379 1.800060 4.044387 11 12 13 14 15 11 C 0.000000 12 H 3.441601 0.000000 13 H 2.183695 2.493264 0.000000 14 H 1.088690 4.305030 2.457354 0.000000 15 H 4.044369 5.612896 5.936402 4.765433 0.000000 16 H 4.877836 2.437945 4.765453 5.936414 5.099874 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 -1.750448 1.470488 0.008266 2 6 0 -0.620403 0.743726 0.000481 3 6 0 -0.620399 -0.743726 -0.000517 4 6 0 -1.750441 -1.470489 -0.008231 5 1 0 0.675019 2.506111 -0.012463 6 1 0 -2.740264 1.038601 0.014674 7 6 0 0.690579 1.416208 -0.006286 8 6 0 0.690584 -1.416205 0.006225 9 1 0 -2.740269 -1.038622 -0.014611 10 6 0 1.848856 -0.729081 0.004237 11 6 0 1.848850 0.729083 -0.004184 12 1 0 0.675023 -2.506111 0.012263 13 1 0 2.816150 -1.228643 0.008685 14 1 0 2.816144 1.228651 -0.008566 15 1 0 -1.762424 2.549920 0.009035 16 1 0 -1.762436 -2.549922 -0.008962 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179381 2.3558093 1.3601287 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.307868263828 2.778819347871 0.015620278758 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 -1.172392413331 1.405439122361 0.000908639143 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 -1.172384943623 -1.405438665906 -0.000976818511 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 -3.307854519010 -2.778822286656 -0.015553883033 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 1.275600991371 4.735863033401 -0.023551686096 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 -5.178348502042 1.962670904490 0.027730420120 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 1.305005174311 2.676244439386 -0.011879536775 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 1.305014114931 -2.676239811422 0.011763406693 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 -5.178357815480 -1.962711741885 -0.027610443632 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 3.493831319871 -1.377764343497 0.008006769588 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 3.493820021855 1.377767048707 -0.007906123870 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 1.275608316487 -4.735862631725 0.023173277473 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 5.321752412714 -2.321797841781 0.016412314930 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 5.321741427545 2.321814396923 -0.016187335782 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 -3.330498943370 4.818649659888 0.017073607389 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 -3.330520834271 -4.818654884376 -0.016936546367 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 186.6671570484 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylylene.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) = 0.872904875031E-01 A.U. after 2 cycles NFock= 1 Conv=0.55D-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= 9 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 -1.00941 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50335 -0.48948 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -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 0.22226 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 -1.00941 -0.98690 -0.89955 -0.83293 1 1 C 1S 0.18953 -0.33457 0.30696 0.34885 0.29556 2 1PX 0.08808 -0.06596 0.11074 0.03693 -0.10975 3 1PY -0.06204 0.08584 -0.00853 -0.00932 0.00963 4 1PZ -0.00057 0.00065 -0.00067 -0.00010 0.00051 5 2 C 1S 0.39200 -0.30081 0.30430 0.14477 -0.16612 6 1PX 0.05118 0.18269 0.00277 -0.16519 -0.24532 7 1PY -0.04423 0.01645 0.20405 0.09606 0.06975 8 1PZ -0.00007 -0.00064 0.00023 0.00145 0.00116 9 3 C 1S 0.39200 -0.30081 -0.30431 -0.14477 -0.16612 10 1PX 0.05118 0.18269 -0.00277 0.16519 -0.24532 11 1PY 0.04423 -0.01645 0.20405 0.09606 -0.06976 12 1PZ 0.00007 0.00063 0.00023 0.00145 -0.00115 13 4 C 1S 0.18953 -0.33456 -0.30696 -0.34884 0.29556 14 1PX 0.08808 -0.06596 -0.11074 -0.03693 -0.10975 15 1PY 0.06204 -0.08584 -0.00853 -0.00932 -0.00963 16 1PZ 0.00057 -0.00065 -0.00067 -0.00010 -0.00050 17 5 H 1S 0.10973 0.03187 0.17483 -0.11644 -0.08729 18 6 H 1S 0.06830 -0.14965 0.09082 0.13843 0.19990 19 7 C 1S 0.35014 0.13723 0.37811 -0.28294 -0.21153 20 1PX -0.00345 0.17979 -0.03911 -0.19294 0.15747 21 1PY -0.11790 -0.05533 -0.00093 0.01404 0.01200 22 1PZ 0.00070 -0.00006 0.00041 0.00054 -0.00011 23 8 C 1S 0.35014 0.13724 -0.37811 0.28293 -0.21153 24 1PX -0.00345 0.17979 0.03911 0.19295 0.15747 25 1PY 0.11790 0.05534 -0.00093 0.01403 -0.01200 26 1PZ -0.00069 0.00006 0.00041 0.00054 0.00012 27 9 H 1S 0.06830 -0.14964 -0.09082 -0.13843 0.19991 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 -0.00041 -0.00038 -0.00039 0.00102 -0.00056 32 11 C 1S 0.33428 0.36962 0.17345 -0.28918 0.28444 33 1PX -0.11561 -0.02839 -0.08439 0.07219 0.19075 34 1PY -0.04673 -0.06062 0.11961 -0.18980 -0.12393 35 1PZ 0.00040 0.00037 -0.00040 0.00103 0.00057 36 12 H 1S 0.10972 0.03187 -0.17483 0.11644 -0.08729 37 13 H 1S 0.09871 0.14315 -0.06984 0.14222 0.19345 38 14 H 1S 0.09871 0.14314 0.06984 -0.14222 0.19345 39 15 H 1S 0.06310 -0.11399 0.13960 0.15522 0.14323 40 16 H 1S 0.06310 -0.11399 -0.13960 -0.15522 0.14323 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 -0.08906 0.03319 -0.03289 2 1PX -0.05833 -0.21607 0.26020 0.18568 0.26360 3 1PY 0.17950 0.06771 -0.09440 0.29040 -0.24924 4 1PZ 0.00046 0.00187 -0.00209 -0.00054 -0.00117 5 2 C 1S -0.22572 -0.19670 0.09983 0.02534 0.21254 6 1PX 0.03482 -0.16371 -0.13656 0.17010 -0.14838 7 1PY 0.30888 -0.11170 0.08512 0.25906 0.08052 8 1PZ -0.00006 0.00182 0.00001 -0.00009 0.00262 9 3 C 1S -0.22572 0.19670 0.09984 0.02534 -0.21253 10 1PX 0.03482 0.16370 -0.13657 0.17010 0.14838 11 1PY -0.30888 -0.11170 -0.08512 -0.25906 0.08051 12 1PZ 0.00006 0.00181 -0.00001 0.00010 0.00260 13 4 C 1S 0.17155 -0.25637 -0.08905 0.03319 0.03288 14 1PX -0.05834 0.21607 0.26022 0.18568 -0.26358 15 1PY -0.17951 0.06771 0.09442 -0.29039 -0.24924 16 1PZ -0.00045 0.00185 0.00207 0.00055 -0.00115 17 5 H 1S 0.25025 -0.07866 0.18663 -0.09021 -0.24462 18 6 H 1S 0.07727 0.21247 -0.18368 -0.17963 -0.11031 19 7 C 1S 0.27468 -0.14275 0.00851 -0.07179 -0.17402 20 1PX 0.03763 0.28509 -0.06668 -0.28398 0.02425 21 1PY 0.20850 -0.01812 0.28321 -0.09942 -0.21994 22 1PZ -0.00087 -0.00030 -0.00129 0.00177 0.00212 23 8 C 1S 0.27468 0.14275 0.00850 -0.07179 0.17402 24 1PX 0.03763 -0.28509 -0.06668 -0.28398 -0.02426 25 1PY -0.20850 -0.01813 -0.28320 0.09942 -0.21996 26 1PZ 0.00086 -0.00032 0.00127 -0.00176 0.00208 27 9 H 1S 0.07727 -0.21247 -0.18368 -0.17962 0.11030 28 10 C 1S -0.09115 -0.23902 0.02955 0.02954 -0.18601 29 1PX -0.10723 -0.08585 0.35387 0.11232 -0.14403 30 1PY -0.20439 0.14436 -0.13957 0.30649 0.08102 31 1PZ 0.00093 -0.00104 0.00106 -0.00187 -0.00027 32 11 C 1S -0.09115 0.23902 0.02954 0.02954 0.18601 33 1PX -0.10723 0.08585 0.35386 0.11232 0.14406 34 1PY 0.20439 0.14436 0.13956 -0.30648 0.08102 35 1PZ -0.00095 -0.00104 -0.00104 0.00190 -0.00025 36 12 H 1S 0.25025 0.07867 0.18662 -0.09021 0.24463 37 13 H 1S -0.04313 -0.19636 0.26436 -0.01024 -0.20804 38 14 H 1S -0.04314 0.19637 0.26434 -0.01024 0.20806 39 15 H 1S 0.18708 0.16678 -0.10405 0.19946 -0.19282 40 16 H 1S 0.18708 -0.16678 -0.10406 0.19946 0.19282 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50335 -0.48948 -0.48380 1 1 C 1S -0.02313 0.02341 -0.03962 -0.00113 -0.02881 2 1PX 0.14704 0.33692 0.17537 0.00676 -0.13743 3 1PY -0.02947 -0.12029 0.45633 0.00838 -0.29346 4 1PZ -0.00200 -0.00239 -0.00571 0.26501 0.00022 5 2 C 1S -0.04423 -0.05556 -0.00969 -0.00150 -0.06538 6 1PX -0.17412 -0.31505 0.15113 0.00245 0.01678 7 1PY 0.01938 0.23687 0.04272 0.00023 0.17647 8 1PZ -0.00050 0.00189 -0.00835 0.41179 -0.00051 9 3 C 1S 0.04423 -0.05556 0.00970 0.00156 -0.06539 10 1PX 0.17412 -0.31506 -0.15112 -0.00240 0.01676 11 1PY 0.01939 -0.23687 0.04276 0.00039 -0.17647 12 1PZ -0.00049 -0.00183 -0.00836 0.41179 0.00091 13 4 C 1S 0.02312 0.02342 0.03962 0.00115 -0.02881 14 1PX -0.14705 0.33691 -0.17538 -0.00665 -0.13745 15 1PY -0.02947 0.12032 0.45630 0.00811 0.29350 16 1PZ -0.00198 0.00240 -0.00572 0.26501 0.00004 17 5 H 1S 0.29602 -0.06035 -0.10471 0.00028 0.16438 18 6 H 1S -0.09669 -0.18693 -0.24675 -0.00594 0.18450 19 7 C 1S -0.06601 -0.02591 -0.07048 -0.00086 0.07025 20 1PX -0.03297 0.20801 -0.10469 0.00118 -0.19901 21 1PY 0.45475 -0.05472 -0.10569 0.00277 0.16508 22 1PZ -0.00365 0.00081 -0.00440 0.36462 -0.00052 23 8 C 1S 0.06601 -0.02590 0.07047 0.00080 0.07025 24 1PX 0.03297 0.20802 0.10470 -0.00104 -0.19899 25 1PY 0.45474 0.05472 -0.10568 0.00292 -0.16509 26 1PZ -0.00359 -0.00075 -0.00442 0.36462 0.00085 27 9 H 1S 0.09670 -0.18692 0.24675 0.00579 0.18452 28 10 C 1S 0.02978 0.05117 -0.06320 -0.00005 0.01585 29 1PX -0.30936 -0.28029 -0.13706 -0.00121 0.01294 30 1PY 0.02598 0.07378 0.01603 0.00190 0.39485 31 1PZ -0.00205 -0.00102 -0.00524 0.35643 -0.00207 32 11 C 1S -0.02978 0.05117 0.06320 0.00002 0.01585 33 1PX 0.30937 -0.28027 0.13707 0.00121 0.01296 34 1PY 0.02598 -0.07378 0.01607 0.00234 -0.39485 35 1PZ -0.00204 0.00103 -0.00522 0.35643 0.00243 36 12 H 1S -0.29601 -0.06035 0.10471 -0.00046 0.16439 37 13 H 1S -0.19272 -0.18436 -0.13432 -0.00040 -0.12225 38 14 H 1S 0.19272 -0.18434 0.13433 0.00056 -0.12224 39 15 H 1S -0.02594 -0.08295 0.30744 0.00574 -0.23305 40 16 H 1S 0.02594 -0.08296 -0.30742 -0.00553 -0.23308 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 1 1 C 1S 0.03692 0.02482 0.00045 0.00027 0.00047 2 1PX 0.30499 -0.02256 -0.00219 -0.00203 0.00350 3 1PY 0.06925 -0.20296 -0.00076 -0.00082 -0.00083 4 1PZ -0.00395 0.00300 -0.34863 -0.35260 0.45569 5 2 C 1S -0.06393 -0.02316 -0.00004 -0.00033 -0.00025 6 1PX -0.29205 0.12198 -0.00299 -0.00085 0.00097 7 1PY -0.01289 0.37173 0.00020 0.00404 0.00035 8 1PZ -0.00039 0.00307 -0.36020 -0.34970 0.23239 9 3 C 1S 0.06392 -0.02316 0.00004 -0.00035 -0.00026 10 1PX 0.29205 0.12198 0.00296 -0.00084 0.00096 11 1PY -0.01289 -0.37173 0.00025 -0.00404 -0.00035 12 1PZ -0.00042 -0.00317 -0.36024 0.34965 -0.23239 13 4 C 1S -0.03692 0.02482 -0.00045 0.00026 0.00047 14 1PX -0.30500 -0.02257 0.00218 -0.00202 0.00347 15 1PY 0.06927 0.20297 -0.00080 0.00084 0.00081 16 1PZ -0.00394 -0.00308 -0.34867 0.35255 -0.45569 17 5 H 1S 0.02508 -0.24150 -0.00015 -0.00269 0.00038 18 6 H 1S -0.21114 0.11552 0.00028 0.00051 -0.00005 19 7 C 1S -0.02341 0.02986 -0.00051 0.00036 -0.00015 20 1PX 0.34207 -0.11532 0.00146 -0.00210 -0.00052 21 1PY 0.04997 -0.29122 0.00154 -0.00561 -0.00160 22 1PZ -0.00394 0.00593 0.22557 -0.43014 -0.36637 23 8 C 1S 0.02341 0.02986 0.00051 0.00037 -0.00015 24 1PX -0.34207 -0.11532 -0.00145 -0.00212 -0.00053 25 1PY 0.04997 0.29123 0.00148 0.00554 0.00156 26 1PZ -0.00395 -0.00591 0.22551 0.43017 0.36637 27 9 H 1S 0.21115 0.11552 -0.00029 0.00052 -0.00005 28 10 C 1S 0.02577 -0.01980 -0.00021 0.00008 -0.00005 29 1PX 0.29238 0.06095 -0.00009 -0.00021 -0.00029 30 1PY 0.00806 -0.28095 0.00277 -0.00101 0.00209 31 1PZ -0.00300 -0.00051 0.44472 0.26141 0.32263 32 11 C 1S -0.02577 -0.01980 0.00022 0.00009 -0.00005 33 1PX -0.29238 0.06095 0.00003 -0.00020 -0.00025 34 1PY 0.00805 0.28095 0.00275 0.00100 -0.00210 35 1PZ -0.00303 0.00051 0.44475 -0.26136 -0.32263 36 12 H 1S -0.02508 -0.24150 0.00018 -0.00267 0.00038 37 13 H 1S 0.23253 0.14931 0.00029 0.00133 0.00008 38 14 H 1S -0.23254 0.14931 -0.00031 0.00133 0.00009 39 15 H 1S 0.07533 -0.16740 -0.00057 -0.00096 -0.00024 40 16 H 1S -0.07534 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0.00002 -0.00042 -0.00017 0.00045 -0.07614 39 15 H 1S 0.00008 -0.00031 0.00009 0.00023 -0.15360 40 16 H 1S -0.00008 0.00031 0.00008 0.00023 0.15361 26 27 28 29 30 V V V V V Eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 1 1 C 1S 0.05397 -0.06419 0.03831 0.12451 -0.16856 2 1PX 0.15190 -0.03533 -0.01821 0.07723 -0.26134 3 1PY -0.01332 -0.01908 -0.05302 -0.17327 0.14093 4 1PZ 0.00001 -0.00004 0.00039 -0.00021 0.00190 5 2 C 1S 0.15666 0.38186 -0.19690 -0.19125 0.22534 6 1PX 0.40169 0.17094 -0.25988 0.01505 -0.23263 7 1PY 0.11703 -0.27456 -0.14154 -0.12324 0.07174 8 1PZ -0.00448 -0.00069 0.00086 -0.00122 0.00137 9 3 C 1S 0.15667 -0.38186 0.19689 -0.19124 -0.22525 10 1PX 0.40168 -0.17094 0.25987 0.01505 0.23255 11 1PY -0.11702 -0.27456 -0.14153 0.12323 0.07168 12 1PZ 0.00447 -0.00070 0.00085 0.00121 0.00135 13 4 C 1S 0.05397 0.06419 -0.03831 0.12451 0.16852 14 1PX 0.15190 0.03533 0.01822 0.07721 0.26122 15 1PY 0.01332 -0.01908 -0.05302 0.17327 0.14086 16 1PZ -0.00001 -0.00003 0.00040 0.00021 0.00189 17 5 H 1S -0.00561 -0.03586 -0.13242 0.06890 0.06641 18 6 H 1S 0.13984 0.01123 -0.10520 -0.11192 -0.05393 19 7 C 1S -0.17193 -0.11847 0.15499 0.27684 -0.20985 20 1PX 0.39284 0.16417 -0.36035 0.15759 -0.21166 21 1PY 0.15109 0.12357 -0.02857 -0.28533 0.10623 22 1PZ -0.00063 -0.00077 0.00113 0.00198 -0.00039 23 8 C 1S -0.17193 0.11848 -0.15499 0.27684 0.20993 24 1PX 0.39284 -0.16417 0.36035 0.15760 0.21168 25 1PY -0.15109 0.12358 -0.02857 0.28533 0.10619 26 1PZ 0.00063 -0.00075 0.00115 -0.00194 -0.00037 27 9 H 1S 0.13984 -0.01123 0.10520 -0.11194 0.05389 28 10 C 1S 0.00992 0.18148 0.15367 -0.17693 -0.34071 29 1PX 0.12789 -0.03523 0.12018 0.35714 0.15430 30 1PY 0.01623 0.36605 0.37411 0.11152 0.03255 31 1PZ 0.00087 -0.00225 -0.00212 0.00044 0.00003 32 11 C 1S 0.00991 -0.18148 -0.15367 -0.17692 0.34076 33 1PX 0.12789 0.03523 -0.12018 0.35714 -0.15419 34 1PY -0.01622 0.36604 0.37411 -0.11153 0.03258 35 1PZ -0.00085 -0.00224 -0.00214 -0.00041 0.00002 36 12 H 1S -0.00561 0.03586 0.13242 0.06889 -0.06650 37 13 H 1S -0.16745 0.07648 -0.07826 -0.12999 0.15799 38 14 H 1S -0.16746 -0.07648 0.07826 -0.12999 -0.15813 39 15 H 1S -0.05629 0.11025 0.04014 0.09037 -0.00852 40 16 H 1S -0.05629 -0.11026 -0.04014 0.09037 0.00849 31 32 33 34 35 V V V V V Eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 1 1 C 1S 0.10839 -0.09439 -0.08026 -0.02371 -0.01528 2 1PX 0.25997 -0.27728 -0.04070 0.30870 -0.18295 3 1PY -0.15049 0.15909 0.31121 0.23108 -0.19508 4 1PZ -0.00138 0.00217 0.00056 -0.00192 0.00117 5 2 C 1S -0.19096 0.19742 0.12510 -0.12199 0.00952 6 1PX 0.19710 -0.23360 -0.15773 -0.05910 -0.04704 7 1PY -0.12608 0.12598 0.10034 -0.13757 0.04841 8 1PZ -0.00231 0.00101 0.00085 0.00045 0.00021 9 3 C 1S -0.19106 -0.19740 0.12515 -0.12199 -0.00951 10 1PX 0.19720 0.23358 -0.15778 -0.05909 0.04710 11 1PY 0.12611 0.12597 -0.10034 0.13762 0.04839 12 1PZ 0.00229 0.00100 -0.00085 -0.00045 0.00021 13 4 C 1S 0.10847 0.09440 -0.08029 -0.02370 0.01531 14 1PX 0.26007 0.27726 -0.04071 0.30881 0.18285 15 1PY 0.15055 0.15905 -0.31129 -0.23121 -0.19490 16 1PZ 0.00136 0.00215 -0.00054 0.00191 0.00117 17 5 H 1S 0.24061 -0.02312 0.35738 -0.26339 -0.31061 18 6 H 1S 0.08088 -0.11752 0.14955 0.34651 -0.24109 19 7 C 1S -0.18052 0.12860 -0.09899 0.24167 0.24891 20 1PX -0.04124 0.18373 0.09764 -0.03291 0.07288 21 1PY -0.10580 -0.07672 -0.31518 0.10426 0.15762 22 1PZ 0.00113 0.00002 0.00142 -0.00047 -0.00105 23 8 C 1S -0.18043 -0.12861 -0.09901 0.24158 -0.24901 24 1PX -0.04114 -0.18370 0.09765 -0.03295 -0.07292 25 1PY 0.10586 -0.07666 0.31522 -0.10420 0.15763 26 1PZ -0.00111 0.00001 -0.00138 0.00045 -0.00103 27 9 H 1S 0.08090 0.11752 0.14959 0.34665 0.24092 28 10 C 1S -0.12856 0.30601 -0.08777 -0.07232 -0.08814 29 1PX -0.24489 0.04468 0.07042 0.02751 -0.25972 30 1PY 0.06882 -0.11274 0.03340 0.06907 -0.10071 31 1PZ -0.00077 0.00074 -0.00016 -0.00030 0.00027 32 11 C 1S -0.12841 -0.30605 -0.08771 -0.07228 0.08823 33 1PX -0.24497 -0.04467 0.07047 0.02761 0.25971 34 1PY -0.06880 -0.11276 -0.03340 -0.06912 -0.10064 35 1PZ 0.00074 0.00075 0.00017 0.00031 0.00030 36 12 H 1S 0.24058 0.02318 0.35743 -0.26327 0.31069 37 13 H 1S 0.33590 -0.30948 0.01573 0.05911 0.21652 38 14 H 1S 0.33583 0.30950 0.01565 0.05903 -0.21660 39 15 H 1S 0.05271 -0.06954 -0.24814 -0.19824 0.21138 40 16 H 1S 0.05271 0.06949 -0.24821 -0.19837 -0.21123 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 0.20601 -0.06923 0.08288 0.38041 -0.39849 2 1PX -0.20733 0.08769 0.11246 0.02672 0.15497 3 1PY 0.08681 -0.09535 0.33598 0.10355 0.00295 4 1PZ 0.00144 -0.00083 -0.00055 -0.00004 -0.00107 5 2 C 1S 0.09616 0.03258 0.08516 -0.14632 0.00818 6 1PX 0.03173 0.10862 -0.09604 0.10369 -0.20770 7 1PY 0.05701 -0.05356 -0.23318 -0.14374 0.06726 8 1PZ -0.00039 -0.00030 0.00040 -0.00101 0.00093 9 3 C 1S 0.09618 -0.03257 -0.08516 -0.14632 -0.00817 10 1PX 0.03172 -0.10862 0.09603 0.10369 0.20770 11 1PY -0.05702 -0.05356 -0.23318 0.14372 0.06726 12 1PZ 0.00039 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38 14 H 1S 0.85387 39 15 H 1S 0.84360 40 16 H 1S 0.84360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.366008 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937890 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937887 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.366011 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 0.841794 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 4.169429 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 0.841795 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 0.843597 0.000000 16 H 0.000000 0.000000 0.000000 0.843597 Mulliken charges: 1 1 C -0.366008 2 C 0.062110 3 C 0.062113 4 C -0.366011 5 H 0.150736 6 H 0.158206 7 C -0.169429 8 C -0.169428 9 H 0.158205 10 C -0.138147 11 C -0.138147 12 H 0.150736 13 H 0.146128 14 H 0.146128 15 H 0.156403 16 H 0.156403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051399 2 C 0.062110 3 C 0.062113 4 C -0.051403 7 C -0.018692 8 C -0.018691 10 C 0.007981 11 C 0.007981 APT charges: 1 1 C -0.463325 2 C 0.072235 3 C 0.072241 4 C -0.463331 5 H 0.172883 6 H 0.165546 7 C -0.193721 8 C -0.193720 9 H 0.165547 10 C -0.153138 11 C -0.153136 12 H 0.172883 13 H 0.178364 14 H 0.178363 15 H 0.221131 16 H 0.221132 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.076649 2 C 0.072235 3 C 0.072241 4 C -0.076652 7 C -0.020839 8 C -0.020838 10 C 0.025226 11 C 0.025227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2469 Y= 0.0000 Z= 0.0000 Tot= 0.2469 N-N= 1.866671570484D+02 E-N=-3.231313350750D+02 KE=-2.480823686584D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086329 -1.081330 2 O -1.009415 -1.000125 3 O -0.986899 -0.982691 4 O -0.899554 -0.888584 5 O -0.832933 -0.832209 6 O -0.764127 -0.752324 7 O -0.716570 -0.712476 8 O -0.625622 -0.604289 9 O -0.602195 -0.556580 10 O -0.589333 -0.589828 11 O -0.524621 -0.505932 12 O -0.520456 -0.476454 13 O -0.503346 -0.506247 14 O -0.489482 -0.472691 15 O -0.483804 -0.468013 16 O -0.445084 -0.422618 17 O -0.423344 -0.419225 18 O -0.396352 -0.399898 19 O -0.394912 -0.395008 20 O -0.315703 -0.337597 21 V -0.025020 -0.291015 22 V 0.041999 -0.252206 23 V 0.042292 -0.247879 24 V 0.098299 -0.215647 25 V 0.143747 -0.196676 26 V 0.146438 -0.192305 27 V 0.157607 -0.207695 28 V 0.171052 -0.177257 29 V 0.192486 -0.180378 30 V 0.200484 -0.188858 31 V 0.201359 -0.206630 32 V 0.214877 -0.188859 33 V 0.217909 -0.200722 34 V 0.220575 -0.217473 35 V 0.222265 -0.214186 36 V 0.225201 -0.215822 37 V 0.227154 -0.182119 38 V 0.230282 -0.198172 39 V 0.231217 -0.221349 40 V 0.242842 -0.220053 Total kinetic energy from orbitals=-2.480823686584D+01 Exact polarizability: 107.317 0.000 101.899 0.000 0.160 13.027 Approx polarizability: 84.766 0.000 65.480 0.000 0.050 8.425 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 --- -0.8705 -0.1736 -0.0136 0.4532 2.1143 2.2628 Low frequencies --- 6.0519 194.4258 337.1150 Diagonal vibrational polarizability: 2.7043492 2.6605951 10.8002718 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 -- 6.0499 194.4258 337.1150 Red. masses -- 3.1294 3.1732 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 0.41 0.00 0.00 -0.28 -0.01 0.49 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 -0.41 0.00 0.00 -0.28 -0.01 -0.49 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 0.25 0.00 0.00 -0.22 0.36 0.24 0.00 16 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.2984 410.8976 419.8562 Red. masses -- 2.0942 2.2759 2.9209 Frc consts -- 0.1841 0.2264 0.3034 IR Inten -- 0.0001 9.3080 2.1135 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 -0.01 0.20 -0.02 0.19 0.01 3 6 0.00 0.00 -0.10 0.00 -0.01 0.20 0.02 0.19 0.01 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 -0.01 -0.01 -0.45 0.22 0.02 -0.02 6 1 0.00 0.00 -0.30 0.00 0.02 0.13 -0.06 -0.32 0.01 7 6 0.00 0.00 0.09 -0.01 0.00 -0.11 0.07 0.02 -0.01 8 6 0.00 0.00 -0.09 0.01 0.00 -0.11 -0.07 0.02 -0.01 9 1 0.00 0.00 0.30 0.00 0.02 0.13 0.06 -0.32 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 0.01 -0.01 -0.45 -0.22 0.02 -0.02 13 1 0.00 0.00 0.58 0.01 0.01 -0.02 -0.04 -0.18 0.00 14 1 0.00 0.00 -0.58 -0.01 0.01 -0.02 0.04 -0.18 0.00 15 1 0.00 0.00 0.13 0.01 0.01 -0.47 -0.47 -0.05 -0.01 16 1 0.00 0.00 -0.13 -0.01 0.01 -0.47 0.47 -0.05 -0.01 7 8 9 A A A Frequencies -- 473.5629 553.9478 576.4559 Red. masses -- 4.7259 6.8499 1.0732 Frc consts -- 0.6244 1.2384 0.2101 IR Inten -- 0.4104 0.8625 12.3109 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 -0.01 0.17 0.02 0.00 0.00 0.00 -0.05 3 6 0.19 0.01 -0.01 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 0.01 0.00 0.00 0.25 6 1 -0.20 0.40 0.00 0.17 -0.03 0.01 0.00 0.00 0.48 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 0.20 0.40 0.00 0.17 0.03 -0.01 0.00 0.00 0.48 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 -0.01 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 0.13 0.18 0.02 0.16 -0.02 -0.01 0.00 0.00 -0.43 16 1 -0.13 0.18 0.02 0.16 0.02 0.01 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 594.9913 707.7330 805.4790 Red. masses -- 1.1190 2.6660 1.2636 Frc consts -- 0.2334 0.7868 0.4830 IR Inten -- 0.0008 0.0009 72.9927 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 0.48 0.00 0.00 0.08 0.00 0.00 0.16 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 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 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 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 16 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6124 836.6704 895.7800 Red. masses -- 5.9844 3.4510 1.5249 Frc consts -- 2.3570 1.4233 0.7209 IR Inten -- 1.9658 0.7515 0.0006 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 0.02 0.26 0.15 0.00 0.00 0.00 0.56 6 1 0.22 -0.23 -0.01 -0.03 -0.11 0.00 0.00 0.00 -0.10 7 6 -0.07 0.23 -0.01 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 -0.22 -0.23 -0.01 -0.03 0.11 0.00 0.00 0.00 0.10 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 0.02 0.26 -0.15 0.00 0.00 0.00 -0.56 13 1 0.34 -0.05 0.03 0.14 0.11 0.00 0.00 0.00 -0.39 14 1 -0.34 -0.05 0.03 0.14 -0.11 0.00 0.00 0.00 0.39 15 1 0.02 -0.06 0.00 -0.49 0.13 0.00 0.00 0.00 -0.06 16 1 -0.02 -0.06 0.00 -0.49 -0.13 0.00 0.00 0.00 0.06 16 17 18 A A A Frequencies -- 951.4974 954.1748 958.9144 Red. masses -- 1.5681 1.5647 1.4496 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9344 2.6769 0.0359 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 0.01 0.00 0.00 0.54 6 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 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 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 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 0.01 0.00 0.00 0.54 13 1 0.08 0.05 0.00 0.08 0.16 -0.01 0.00 0.00 -0.42 14 1 0.08 -0.05 0.00 -0.08 0.16 -0.01 0.00 0.00 -0.42 15 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 16 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7658 1029.2087 1036.7978 Red. masses -- 1.6671 1.3926 1.3614 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0044 187.9377 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 -0.07 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 0.07 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 -0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 16 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1347 1163.6171 1194.5546 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3480 16.1375 3.3855 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 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 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 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 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 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 16 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0681 1314.9764 1330.1184 Red. masses -- 1.3564 1.2501 1.1721 Frc consts -- 1.2850 1.2736 1.2218 IR Inten -- 0.0114 7.4002 33.1721 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 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 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 -0.04 -0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 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 -0.14 0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 16 1 0.14 0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 28 29 30 A A A Frequencies -- 1354.6442 1378.1301 1414.9252 Red. masses -- 1.5154 1.7719 6.0128 Frc consts -- 1.6385 1.9828 7.0924 IR Inten -- 2.0691 4.0715 23.3433 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 0.15 -0.41 0.00 0.04 -0.19 0.00 -0.06 0.12 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 -0.15 -0.41 0.00 0.04 0.19 0.00 -0.06 -0.12 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 0.34 0.04 0.00 0.34 0.04 0.00 0.23 0.02 0.00 16 1 -0.34 0.04 0.00 0.34 -0.04 0.00 0.23 -0.02 0.00 31 32 33 A A A Frequencies -- 1715.7570 1748.5776 1748.6521 Red. masses -- 10.1086 9.7323 9.4675 Frc consts -- 17.5329 17.5322 17.0566 IR Inten -- 0.3037 1.3463 0.8841 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.00 -0.32 0.21 0.00 0.27 -0.16 0.00 2 6 -0.14 0.08 0.00 0.37 -0.31 0.00 -0.30 0.17 0.00 3 6 -0.14 -0.08 0.00 0.35 0.30 0.00 0.33 0.19 0.00 4 6 0.07 0.06 0.00 -0.30 -0.20 0.00 -0.29 -0.18 0.00 5 1 -0.04 -0.16 0.00 0.11 -0.08 0.00 -0.03 0.10 0.00 6 1 0.03 0.01 0.00 -0.18 -0.10 0.00 0.16 0.09 0.00 7 6 0.40 -0.18 0.00 0.08 -0.07 0.00 -0.22 0.11 0.00 8 6 0.40 0.18 0.00 0.07 0.06 0.00 0.22 0.11 0.00 9 1 0.03 -0.01 0.00 -0.17 0.09 0.00 -0.17 0.10 0.00 10 6 -0.31 -0.30 0.00 -0.10 -0.10 0.00 -0.25 -0.15 0.00 11 6 -0.31 0.30 0.00 -0.12 0.11 0.00 0.24 -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 -0.05 0.19 0.00 14 1 -0.22 0.05 0.00 -0.08 -0.01 0.00 0.04 0.19 0.00 15 1 0.01 -0.06 0.00 -0.02 0.20 0.00 -0.03 -0.16 0.00 16 1 0.01 0.06 0.00 -0.02 -0.19 0.00 0.03 -0.17 0.00 34 35 36 A A A Frequencies -- 1766.0095 2726.9627 2727.0313 Red. masses -- 9.7945 1.0956 1.0942 Frc consts -- 17.9977 4.8003 4.7941 IR Inten -- 0.0368 42.8455 37.6397 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.12 0.00 -0.03 -0.05 0.00 -0.04 -0.06 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 0.06 0.00 0.03 -0.05 0.00 5 1 -0.10 -0.15 0.00 0.00 -0.06 0.00 0.00 -0.09 0.00 6 1 0.10 0.04 0.00 0.45 0.16 0.00 0.53 0.19 0.00 7 6 0.35 -0.14 0.00 0.00 0.00 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 -0.10 0.04 0.00 0.54 -0.19 0.00 -0.44 0.16 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 -0.08 0.00 13 1 0.04 -0.20 0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 14 1 -0.04 -0.20 0.00 0.01 0.01 0.00 0.03 0.02 0.00 15 1 -0.02 -0.12 0.00 -0.03 0.42 0.00 -0.04 0.51 0.00 16 1 0.02 -0.12 0.00 -0.04 -0.50 0.00 0.03 0.42 0.00 37 38 39 A A A Frequencies -- 2744.9784 2748.5937 2755.6086 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.4996 39.1556 98.3438 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 0.06 0.02 0.00 0.06 0.02 0.00 -0.05 -0.02 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 -0.06 0.02 0.00 0.06 -0.02 0.00 0.05 -0.02 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 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 16 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 2764.4269 2781.9094 2788.6771 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.3923 238.8475 115.3199 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 -0.07 -0.03 0.00 -0.43 -0.19 0.00 -0.42 -0.18 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 -0.07 0.03 0.00 0.43 -0.19 0.00 -0.42 0.18 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 0.00 0.06 0.00 -0.01 0.52 0.00 -0.01 0.53 0.00 16 1 0.00 -0.06 0.00 0.01 0.52 0.00 -0.01 -0.53 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 -- 560.83776 766.081211326.89000 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00004 Z 0.00000 0.00004 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 0.06528 Rotational constants (GHZ): 3.21794 2.35581 1.36013 Zero-point vibrational energy 325782.5 (Joules/Mol) 77.86390 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.70 279.74 485.03 555.80 591.19 (Kelvin) 604.08 681.35 797.01 829.39 856.06 1018.27 1158.90 1176.36 1203.78 1288.83 1368.99 1372.84 1379.66 1415.42 1480.80 1491.72 1581.41 1674.18 1718.70 1824.46 1891.96 1913.74 1949.03 1982.82 2035.76 2468.59 2515.81 2515.92 2540.89 3923.49 3923.58 3949.41 3954.61 3964.70 3977.39 4002.54 4012.28 Zero-point correction= 0.124084 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090796 Sum of electronic and zero-point Energies= 0.211375 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178086 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 87.061 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 19.389 Vibration 1 0.593 1.987 9.010 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 1.447 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 0.172539D-41 -41.763113 -96.163120 Total V=0 0.204857D+16 15.311451 35.255919 Vib (Bot) 0.152993D-54 -54.815330 -126.216961 Vib (Bot) 1 0.342512D+02 1.534676 3.533722 Vib (Bot) 2 0.102772D+01 0.011874 0.027340 Vib (Bot) 3 0.551807D+00 -0.258212 -0.594556 Vib (Bot) 4 0.465975D+00 -0.331638 -0.763624 Vib (Bot) 5 0.430286D+00 -0.366243 -0.843306 Vib (Bot) 6 0.418259D+00 -0.378555 -0.871654 Vib (Bot) 7 0.355111D+00 -0.449636 -1.035326 Vib (Bot) 8 0.282224D+00 -0.549406 -1.265055 Vib (Bot) 9 0.265281D+00 -0.576294 -1.326966 Vib (Bot) 10 0.252253D+00 -0.598163 -1.377322 Vib (V=0) 0.181649D+03 2.259234 5.202079 Vib (V=0) 1 0.347549D+02 1.541016 3.548320 Vib (V=0) 2 0.164289D+01 0.215609 0.496458 Vib (V=0) 3 0.124464D+01 0.095044 0.218848 Vib (V=0) 4 0.118347D+01 0.073158 0.168452 Vib (V=0) 5 0.115966D+01 0.064329 0.148123 Vib (V=0) 6 0.115187D+01 0.061405 0.141391 Vib (V=0) 7 0.111327D+01 0.046602 0.107304 Vib (V=0) 8 0.107415D+01 0.031066 0.071531 Vib (V=0) 9 0.106602D+01 0.027764 0.063928 Vib (V=0) 10 0.106003D+01 0.025317 0.058296 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270284D+06 5.431820 12.507228 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001648 -0.000006365 0.000000524 2 6 0.000002287 0.000004778 0.000000503 3 6 0.000003732 -0.000000920 0.000002857 4 6 0.000000533 0.000003101 0.000000282 5 1 0.000000505 -0.000000479 -0.000001093 6 1 0.000000562 0.000001025 -0.000000232 7 6 -0.000002839 0.000000320 -0.000001641 8 6 -0.000002699 -0.000004125 0.000000213 9 1 -0.000001359 0.000000180 -0.000000886 10 6 0.000000999 0.000002165 0.000000442 11 6 -0.000000535 -0.000000556 -0.000001220 12 1 0.000000418 0.000000379 -0.000001877 13 1 -0.000000222 -0.000000261 0.000000952 14 1 0.000000760 0.000000259 0.000001015 15 1 0.000000503 0.000000790 0.000000905 16 1 -0.000000996 -0.000000292 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006365 RMS 0.000001846 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003807 RMS 0.000001252 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 0.10592 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15350 0.16555 Eigenvalues --- 0.18514 0.26235 0.26377 0.26901 0.26946 Eigenvalues --- 0.27528 0.27962 0.28032 0.28087 0.37883 Eigenvalues --- 0.38725 0.39902 0.42609 0.66343 0.71790 Eigenvalues --- 0.75015 0.76601 Angle between quadratic step and forces= 87.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00608230 RMS(Int)= 0.00000845 Iteration 2 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 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 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R3 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R4 2.81088 0.00000 0.00000 0.00001 0.00001 2.81088 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 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R9 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 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 2.75558 0.00000 0.00000 -0.00001 -0.00001 2.75557 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R16 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 A1 2.15865 0.00000 0.00000 0.00001 0.00001 2.15867 A2 2.15341 0.00000 0.00000 0.00001 0.00001 2.15342 A3 1.97112 0.00000 0.00000 -0.00002 -0.00002 1.97110 A4 2.14232 0.00000 0.00000 -0.00002 -0.00001 2.14231 A5 2.09612 0.00000 0.00000 -0.00001 0.00000 2.09612 A6 2.04475 0.00000 0.00000 0.00002 0.00002 2.04476 A7 2.14232 0.00000 0.00000 -0.00001 -0.00001 2.14231 A8 2.04475 0.00000 0.00000 0.00002 0.00001 2.04476 A9 2.09612 0.00000 0.00000 -0.00001 0.00000 2.09612 A10 2.15867 0.00000 0.00000 -0.00001 -0.00001 2.15867 A11 2.15343 0.00000 0.00000 -0.00001 -0.00001 2.15342 A12 1.97108 0.00000 0.00000 0.00002 0.00002 1.97110 A13 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A14 2.13219 0.00000 0.00000 0.00001 0.00001 2.13219 A15 2.12050 0.00000 0.00000 -0.00001 -0.00001 2.12049 A16 2.13219 0.00000 0.00000 0.00001 0.00000 2.13219 A17 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A18 2.12050 0.00000 0.00000 -0.00001 -0.00001 2.12049 A19 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A20 2.12943 0.00000 0.00000 -0.00001 -0.00001 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 2.04753 0.00000 0.00000 0.00000 0.00000 2.04754 D1 0.00034 0.00000 0.00000 -0.00025 -0.00025 0.00009 D2 -3.14027 0.00000 0.00000 -0.00100 -0.00100 -3.14127 D3 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D4 0.00101 0.00000 0.00000 -0.00077 -0.00077 0.00025 D5 0.01285 0.00000 0.00000 -0.00975 -0.00975 0.00310 D6 -3.12965 0.00000 0.00000 -0.00907 -0.00907 -3.13872 D7 -3.12969 0.00000 0.00000 -0.00903 -0.00903 -3.13872 D8 0.01099 0.00000 0.00000 -0.00834 -0.00834 0.00265 D9 -0.00808 0.00000 0.00000 0.00616 0.00616 -0.00193 D10 3.13282 0.00000 0.00000 0.00667 0.00667 3.13950 D11 3.13443 0.00000 0.00000 0.00545 0.00545 3.13988 D12 -0.00784 0.00000 0.00000 0.00597 0.00597 -0.00188 D13 0.00038 0.00000 0.00000 -0.00029 -0.00029 0.00009 D14 -3.14152 0.00000 0.00000 -0.00006 -0.00006 -3.14158 D15 -3.14028 0.00000 0.00000 -0.00099 -0.00099 -3.14127 D16 0.00101 0.00000 0.00000 -0.00076 -0.00076 0.00025 D17 -0.00772 0.00000 0.00000 0.00585 0.00585 -0.00188 D18 3.13458 0.00000 0.00000 0.00531 0.00531 3.13988 D19 3.13299 0.00000 0.00000 0.00651 0.00651 3.13950 D20 -0.00790 0.00000 0.00000 0.00597 0.00597 -0.00193 D21 0.00062 0.00000 0.00000 -0.00048 -0.00048 0.00014 D22 -3.14091 0.00000 0.00000 -0.00053 -0.00053 -3.14144 D23 3.14149 0.00000 0.00000 0.00006 0.00006 3.14155 D24 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D25 0.00049 0.00000 0.00000 -0.00036 -0.00036 0.00014 D26 -3.14100 0.00000 0.00000 -0.00044 -0.00044 -3.14144 D27 3.14135 0.00000 0.00000 0.00021 0.00021 3.14155 D28 -0.00015 0.00000 0.00000 0.00013 0.00013 -0.00002 D29 0.00332 0.00000 0.00000 -0.00252 -0.00252 0.00080 D30 -3.13834 0.00000 0.00000 -0.00248 -0.00248 -3.14082 D31 -3.13837 0.00000 0.00000 -0.00245 -0.00245 -3.14082 D32 0.00316 0.00000 0.00000 -0.00240 -0.00240 0.00076 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.017416 0.001800 NO RMS Displacement 0.006082 0.001200 NO Predicted change in Energy=-6.361504D-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) 1.08 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0795 -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) 1.08 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0795 -DE/DX = 0.0 ! ! R10 R(5,7) 1.09 -DE/DX = 0.0 ! ! R11 R(7,11) 1.3468 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3468 -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) 123.6818 -DE/DX = 0.0 ! ! A2 A(2,1,15) 123.3814 -DE/DX = 0.0 ! ! A3 A(6,1,15) 112.9368 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.7459 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.0987 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.1553 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.7458 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.1555 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.0987 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.6829 -DE/DX = 0.0 ! ! A11 A(3,4,16) 123.3825 -DE/DX = 0.0 ! ! A12 A(9,4,16) 112.9346 -DE/DX = 0.0 ! ! A13 A(2,7,5) 116.339 -DE/DX = 0.0 ! ! A14 A(2,7,11) 122.1653 -DE/DX = 0.0 ! ! A15 A(5,7,11) 121.4957 -DE/DX = 0.0 ! ! A16 A(3,8,10) 122.1655 -DE/DX = 0.0 ! ! A17 A(3,8,12) 116.3388 -DE/DX = 0.0 ! ! A18 A(10,8,12) 121.4957 -DE/DX = 0.0 ! ! A19 A(8,10,11) 120.6775 -DE/DX = 0.0 ! ! A20 A(8,10,13) 122.0073 -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) 0.0195 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -179.9244 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -179.9979 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 0.0581 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.7364 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -179.3156 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -179.3181 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 0.6298 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -0.4632 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 179.4976 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) 179.5898 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) -0.4493 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 0.0217 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) -179.9956 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -179.9248 -DE/DX = 0.0 ! ! D16 D(8,3,4,16) 0.0579 -DE/DX = 0.0 ! ! D17 D(2,3,8,10) -0.4425 -DE/DX = 0.0 ! ! D18 D(2,3,8,12) 179.598 -DE/DX = 0.0 ! ! D19 D(4,3,8,10) 179.507 -DE/DX = 0.0 ! ! D20 D(4,3,8,12) -0.4526 -DE/DX = 0.0 ! ! D21 D(2,7,11,10) 0.0355 -DE/DX = 0.0 ! ! D22 D(2,7,11,14) -179.9608 -DE/DX = 0.0 ! ! D23 D(5,7,11,10) 179.9943 -DE/DX = 0.0 ! ! D24 D(5,7,11,14) -0.0019 -DE/DX = 0.0 ! ! D25 D(3,8,10,11) 0.0283 -DE/DX = 0.0 ! ! D26 D(3,8,10,13) -179.966 -DE/DX = 0.0 ! ! D27 D(12,8,10,11) 179.9858 -DE/DX = 0.0 ! ! D28 D(12,8,10,13) -0.0085 -DE/DX = 0.0 ! ! D29 D(8,10,11,7) 0.1902 -DE/DX = 0.0 ! ! D30 D(8,10,11,14) -179.8134 -DE/DX = 0.0 ! ! D31 D(13,10,11,7) -179.8151 -DE/DX = 0.0 ! ! D32 D(13,10,11,14) 0.1813 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C8H8|AD5215|04-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.377857498,2.2422531935,0.7664538628|C,-1.0644 532236,1.1269252712,0.4666624671|C,-0.6577488229,-0.2213763671,0.94540 04372|C,0.4180983458,-0.4218562954,1.724887202|H,-2.564449443,2.201756 7531,-0.7076603262|H,0.5158546347,2.2506334081,1.3726804909|C,-2.27468 67429,1.2066888786,-0.3699521782|C,-1.4921231777,-1.3624774842,0.52987 92285|H,1.0681216145,0.3710795438,2.0640498531|C,-2.5845926959,-1.2081 972376,-0.2424194333|C,-2.9885788279,0.1146829983,-0.7040442192|H,-1.1 7817011,-2.3449333639,0.8825638079|H,-3.1995973518,-2.0531468391,-0.54 74906818|H,-3.8821197024,0.1765313727,-1.322918656|H,-0.6636378137,3.2 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 04 19:16:06 2017.