Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8180. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Exercise 2\xylylene_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.16746 -0.43188 0.00026 C -2.79466 -0.43188 0.00026 C -2.07272 0.79324 0.00026 C -2.79059 2.01711 0.00063 C -4.21201 1.98773 0.00079 C -4.88351 0.78976 0.0005 H -0.10365 -0.13172 0.00002 H -4.72819 -1.37823 0.00018 H -2.22987 -1.3762 0.00004 C -0.65099 0.82278 0. C -2.06784 3.24183 0.00075 H -4.75925 2.94219 0.00087 H -5.98315 0.76339 0.0006 H -2.6323 4.18637 0.00101 H -1.00784 3.24189 0.00054 H -0.12236 1.76456 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.1003 estimate D2E/DX2 ! ! R14 R(10,16) 1.08 estimate D2E/DX2 ! ! R15 R(11,14) 1.1003 estimate D2E/DX2 ! ! R16 R(11,15) 1.06 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 118.6409 estimate D2E/DX2 ! ! A20 A(3,10,16) 120.4968 estimate D2E/DX2 ! ! A21 A(7,10,16) 120.8623 estimate D2E/DX2 ! ! A22 A(4,11,14) 118.5913 estimate D2E/DX2 ! ! A23 A(4,11,15) 120.5491 estimate D2E/DX2 ! ! A24 A(14,11,15) 120.8596 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9875 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9947 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -0.0135 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -179.9995 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 179.9818 estimate D2E/DX2 ! ! D20 D(4,3,10,16) -0.0042 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 179.9916 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 0.0078 estimate D2E/DX2 ! ! D25 D(3,4,11,14) 179.9984 estimate D2E/DX2 ! ! D26 D(3,4,11,15) 0.0014 estimate D2E/DX2 ! ! D27 D(5,4,11,14) 0.0027 estimate D2E/DX2 ! ! D28 D(5,4,11,15) -179.9942 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D30 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D31 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D32 D(12,5,6,13) -0.0156 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 -4.167461 -0.431879 0.000263 2 6 0 -2.794660 -0.431879 0.000263 3 6 0 -2.072722 0.793242 0.000263 4 6 0 -2.790592 2.017108 0.000633 5 6 0 -4.212008 1.987735 0.000787 6 6 0 -4.883513 0.789760 0.000497 7 1 0 -0.103649 -0.131723 0.000020 8 1 0 -4.728192 -1.378225 0.000183 9 1 0 -2.229871 -1.376201 0.000035 10 6 0 -0.650995 0.822785 0.000000 11 6 0 -2.067842 3.241834 0.000748 12 1 0 -4.759249 2.942191 0.000869 13 1 0 -5.983150 0.763393 0.000599 14 1 0 -2.632298 4.186375 0.001008 15 1 0 -1.007842 3.241886 0.000537 16 1 0 -0.122357 1.764561 0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.074882 2.707699 2.175502 3.440514 4.622847 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.733593 2.483844 1.422034 2.450364 3.746722 11 C 4.231379 3.744921 2.448597 1.422083 2.483991 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.866723 4.621107 3.438965 2.175035 2.707305 15 H 4.845590 4.085250 2.670174 2.162933 3.440868 16 H 4.602957 3.459126 2.178849 2.680160 4.095735 6 7 8 9 10 6 C 0.000000 7 H 4.867877 0.000000 8 H 2.173542 4.789589 0.000000 9 H 3.425376 2.463645 2.498322 0.000000 10 C 4.232647 1.100306 4.633355 2.707100 0.000000 11 C 3.733721 3.903709 5.331267 4.620877 2.803436 12 H 2.156015 5.578849 4.320528 5.004624 4.622730 13 H 1.099953 5.947249 2.482226 4.320297 5.332486 14 H 4.074919 5.004002 5.946221 5.577114 3.903755 15 H 4.586257 3.492679 5.931815 4.777037 2.445280 16 H 4.859922 1.896376 5.575914 3.782327 1.080000 11 12 13 14 15 11 C 0.000000 12 H 2.708036 0.000000 13 H 4.633822 2.499019 0.000000 14 H 1.100349 2.464125 4.790096 0.000000 15 H 1.060000 3.763359 5.558473 1.879073 0.000000 16 H 2.442795 4.784096 5.945690 3.487834 1.722374 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 1.862281 -0.709129 0.000032 2 6 0 0.677280 -1.402205 -0.000125 3 6 0 -0.564414 -0.709160 0.000010 4 6 0 -0.562633 0.709706 -0.000059 5 6 0 0.679162 1.401971 -0.000056 6 6 0 1.863618 0.706897 0.000097 7 1 0 -1.797137 -2.501701 -0.000137 8 1 0 2.824079 -1.242923 0.000007 9 1 0 0.666507 -2.502484 -0.000130 10 6 0 -1.806564 -1.401436 0.000116 11 6 0 -1.804829 1.402000 -0.000039 12 1 0 0.669671 2.502139 0.000095 13 1 0 2.826136 1.239303 0.000116 14 1 0 -1.794455 2.502300 -0.000066 15 1 0 -2.719848 0.866891 0.000051 16 1 0 -2.738351 -0.855384 0.000211 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4081699 2.3111733 1.3772336 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.519201960098 -1.340059988656 0.000059639535 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 1.279873787603 -2.649783581642 -0.000236985081 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 -1.066588679331 -1.340119121604 0.000019642833 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.063223072929 1.341150074483 -0.000112247599 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.283429798970 2.649341407502 -0.000106029216 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.521726696499 1.335841979500 0.000183608981 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.396097569564 -4.727530433813 -0.000258143169 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 5.336735920673 -2.348783494506 0.000013248298 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.259516073658 -4.729010226319 -0.000246209155 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 -3.413911048516 -2.648329902513 0.000219394651 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 -3.410633230783 2.649395561889 -0.000073246672 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 1.265494655245 4.728356981146 0.000178716342 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 5.340622223805 2.341942801058 0.000219577927 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 -3.391027646995 4.728661755246 -0.000124492026 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -5.139766995198 1.638185983631 0.000096069474 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -5.174733931289 -1.616441940200 0.000398567729 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 187.2924751523 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=898175. 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) = 0.110463179031 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0045 ********************************************************************** 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 -- -1.10004 -1.00595 -0.97417 -0.87378 -0.84505 Alpha occ. eigenvalues -- -0.76640 -0.71310 -0.62554 -0.60518 -0.57201 Alpha occ. eigenvalues -- -0.52084 -0.51837 -0.49785 -0.49461 -0.49400 Alpha occ. eigenvalues -- -0.44309 -0.43278 -0.38876 -0.38543 -0.29745 Alpha virt. eigenvalues -- -0.04046 0.03521 0.03613 0.09947 0.15139 Alpha virt. eigenvalues -- 0.15197 0.17478 0.17910 0.18486 0.18911 Alpha virt. eigenvalues -- 0.19125 0.20790 0.21314 0.21674 0.22056 Alpha virt. eigenvalues -- 0.22210 0.22480 0.22521 0.23008 0.24616 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.10004 -1.00595 -0.97417 -0.87378 -0.84505 1 1 C 1S 0.33291 0.37314 -0.18946 0.27642 0.28532 2 1PX -0.11880 -0.02023 0.09318 -0.05063 0.17941 3 1PY 0.05842 0.07144 0.14029 -0.17698 0.13554 4 1PZ -0.00001 -0.00001 0.00001 -0.00002 0.00001 5 2 C 1S 0.34988 0.12320 -0.42332 0.21302 -0.20457 6 1PX -0.01171 0.17931 0.03655 0.21331 0.14422 7 1PY 0.13238 0.04394 -0.00540 0.01020 -0.01687 8 1PZ 0.00002 0.00001 -0.00002 0.00001 0.00000 9 3 C 1S 0.40202 -0.30705 -0.29198 -0.18143 -0.14190 10 1PX 0.07634 0.17837 -0.03965 0.15130 -0.25235 11 1PY 0.06861 -0.05216 0.20144 0.11665 -0.05290 12 1PZ -0.00001 0.00000 0.00001 -0.00001 0.00002 13 4 C 1S 0.40320 -0.31602 0.28003 0.16421 -0.15839 14 1PX 0.07562 0.17968 0.04371 -0.16325 -0.24393 15 1PY -0.06797 0.04555 0.20348 0.12133 0.04195 16 1PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 17 5 C 1S 0.35007 0.11381 0.42482 -0.22315 -0.19521 18 1PX -0.01232 0.18116 -0.03008 -0.20066 0.16142 19 1PY -0.13241 -0.04409 -0.00629 0.01205 0.01607 20 1PZ 0.00001 0.00001 0.00002 -0.00002 0.00000 21 6 C 1S 0.33278 0.36959 0.20129 -0.25553 0.30373 22 1PX -0.11887 -0.01842 -0.09234 0.05978 0.17684 23 1PY -0.05831 -0.07397 0.13770 -0.18428 -0.12347 24 1PZ -0.00002 -0.00002 -0.00001 0.00001 0.00000 25 7 H 1S 0.04991 -0.10350 -0.11699 -0.17758 0.13842 26 8 H 1S 0.09281 0.14288 -0.07908 0.14521 0.17974 27 9 H 1S 0.10116 0.03115 -0.18996 0.08638 -0.07975 28 10 C 1S 0.15464 -0.31783 -0.24433 -0.37962 0.32337 29 1PX 0.07883 -0.06229 -0.10205 -0.05843 -0.09330 30 1PY 0.05525 -0.08932 0.00319 0.00607 0.02054 31 1PZ -0.00001 0.00001 0.00002 0.00002 0.00000 32 11 C 1S 0.15726 -0.33123 0.23668 0.39521 0.30138 33 1PX 0.07859 -0.06357 0.09822 0.04816 -0.10248 34 1PY -0.05557 0.08984 0.00561 0.00586 -0.02168 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 12 H 1S 0.10128 0.02687 0.19010 -0.08998 -0.07617 37 13 H 1S 0.09276 0.14149 0.08404 -0.13324 0.19007 38 14 H 1S 0.05088 -0.10920 0.11449 0.18427 0.12724 39 15 H 1S 0.06458 -0.16730 0.06459 0.15304 0.21939 40 16 H 1S 0.06211 -0.15931 -0.06549 -0.13609 0.22218 6 7 8 9 10 O O O O O Eigenvalues -- -0.76640 -0.71310 -0.62554 -0.60518 -0.57201 1 1 C 1S 0.08139 0.24814 0.03709 0.01828 0.18374 2 1PX 0.10725 0.08586 0.36390 0.04763 0.13809 3 1PY 0.19971 -0.15885 -0.09232 0.32049 -0.08001 4 1PZ 0.00002 -0.00001 0.00002 0.00004 0.00002 5 2 C 1S -0.29112 -0.13728 0.00089 -0.07770 -0.16618 6 1PX -0.03283 0.28790 -0.11323 -0.25937 -0.02405 7 1PY 0.20719 0.00264 -0.25695 0.13987 0.27927 8 1PZ 0.00000 0.00000 -0.00001 0.00001 0.00005 9 3 C 1S 0.20504 -0.18323 0.12309 0.00943 0.22663 10 1PX -0.03130 -0.17194 -0.13034 0.15461 -0.10585 11 1PY 0.32069 0.11072 -0.09966 -0.24635 -0.09846 12 1PZ 0.00000 0.00002 0.00000 -0.00003 0.00006 13 4 C 1S 0.20913 0.18326 0.12360 0.01101 -0.22522 14 1PX -0.03136 0.16455 -0.13612 0.15108 0.10894 15 1PY -0.31783 0.11834 0.10052 0.24691 -0.09487 16 1PZ 0.00001 0.00000 0.00000 -0.00003 0.00004 17 5 C 1S -0.29086 0.13690 -0.00409 -0.08150 0.16605 18 1PX -0.03788 -0.28806 -0.10953 -0.25790 0.01802 19 1PY -0.20694 0.00823 0.25579 -0.14155 0.28056 20 1PZ -0.00002 -0.00002 0.00000 -0.00003 0.00003 21 6 C 1S 0.07719 -0.24537 0.04195 0.02160 -0.18367 22 1PX 0.10650 -0.08054 0.36792 0.04999 -0.13266 23 1PY -0.20260 -0.15838 0.09449 -0.31870 -0.08366 24 1PZ 0.00001 0.00000 0.00003 0.00000 0.00001 25 7 H 1S -0.17877 0.17497 -0.04940 0.23322 -0.16194 26 8 H 1S 0.03421 0.20588 0.25732 -0.06651 0.20586 27 9 H 1S -0.25499 -0.06467 0.16834 -0.12190 -0.28298 28 10 C 1S -0.18914 0.29047 -0.08110 0.07015 -0.03768 29 1PX 0.05546 -0.17506 0.28635 0.12882 0.25706 30 1PY 0.14830 -0.05749 0.01706 -0.31092 0.19386 31 1PZ 0.00001 0.00000 -0.00002 -0.00005 0.00002 32 11 C 1S -0.18994 -0.28072 -0.07461 0.07353 0.03535 33 1PX 0.05973 0.18061 0.29024 0.13235 -0.25484 34 1PY -0.14830 -0.05356 -0.01381 0.31242 0.19519 35 1PZ 0.00000 0.00000 -0.00002 -0.00003 0.00002 36 12 H 1S -0.25470 0.06787 0.16509 -0.12506 0.28380 37 13 H 1S 0.03131 -0.20154 0.26281 -0.06264 -0.20376 38 14 H 1S -0.17893 -0.16732 -0.04363 0.23594 0.16117 39 15 H 1S -0.09110 -0.19802 -0.21859 -0.15476 0.09803 40 16 H 1S -0.08737 0.19550 -0.21793 -0.15466 -0.10042 11 12 13 14 15 O O O O O Eigenvalues -- -0.52084 -0.51837 -0.49785 -0.49461 -0.49400 1 1 C 1S 0.02106 0.04823 -0.02231 -0.04336 0.00028 2 1PX -0.32907 -0.27040 0.02195 -0.10241 0.00080 3 1PY 0.02856 0.02050 -0.37898 0.03518 -0.00079 4 1PZ 0.00001 0.00002 -0.00051 0.00271 0.36361 5 2 C 1S 0.07323 -0.03553 -0.05670 0.06019 -0.00054 6 1PX 0.06263 0.25512 0.17796 0.06698 -0.00029 7 1PY 0.43246 0.00028 0.12420 -0.08542 0.00073 8 1PZ 0.00005 0.00005 -0.00049 0.00280 0.37334 9 3 C 1S 0.01072 -0.02373 0.05653 0.02775 -0.00014 10 1PX 0.17304 -0.35922 0.03430 -0.12964 0.00109 11 1PY 0.02280 -0.11770 0.25117 0.01322 0.00025 12 1PZ 0.00001 0.00009 -0.00056 0.00320 0.41948 13 4 C 1S -0.01507 -0.02443 0.05176 -0.03390 0.00034 14 1PX -0.23529 -0.31918 0.05085 0.13696 -0.00090 15 1PY 0.03893 0.11288 -0.24910 0.03640 -0.00059 16 1PZ 0.00002 0.00005 -0.00054 0.00314 0.41922 17 5 C 1S -0.07923 -0.02395 -0.06196 -0.05152 0.00027 18 1PX -0.01088 0.26193 0.17117 -0.09620 0.00087 19 1PY 0.42365 -0.08016 -0.13823 -0.06835 0.00028 20 1PZ 0.00004 0.00005 -0.00048 0.00277 0.37316 21 6 C 1S -0.01207 0.05280 -0.01738 0.04365 -0.00033 22 1PX 0.27333 -0.32348 0.02869 0.10863 -0.00076 23 1PY 0.02908 -0.02453 0.37997 -0.00922 0.00057 24 1PZ 0.00005 0.00000 -0.00048 0.00271 0.36333 25 7 H 1S 0.04813 -0.02191 0.24145 -0.34019 0.00289 26 8 H 1S -0.21135 -0.15815 0.14238 -0.10667 0.00099 27 9 H 1S -0.27677 -0.02298 -0.11991 0.08537 -0.00075 28 10 C 1S 0.03631 0.02550 0.04148 0.05526 -0.00035 29 1PX -0.16867 0.36583 0.01498 -0.16421 0.00124 30 1PY -0.05041 0.04246 -0.29843 0.50285 -0.00422 31 1PZ 0.00002 0.00000 -0.00035 0.00184 0.22944 32 11 C 1S -0.02852 0.03298 0.03698 -0.05754 0.00048 33 1PX 0.23091 0.33581 0.03102 0.14267 -0.00106 34 1PY -0.05098 -0.01107 0.35903 0.46300 -0.00300 35 1PZ 0.00000 0.00000 -0.00031 0.00170 0.22967 36 12 H 1S 0.26644 -0.07445 -0.13167 -0.06827 0.00031 37 13 H 1S 0.18025 -0.19167 0.14975 0.09466 -0.00048 38 14 H 1S -0.04495 0.00391 0.28339 0.31023 -0.00196 39 15 H 1S -0.13389 -0.21410 -0.15012 -0.24543 0.00167 40 16 H 1S 0.09399 -0.22597 -0.12152 0.27598 -0.00222 16 17 18 19 20 O O O O O Eigenvalues -- -0.44309 -0.43278 -0.38876 -0.38543 -0.29745 1 1 C 1S 0.01863 0.00654 0.00002 -0.00001 0.00001 2 1PX 0.31208 -0.03791 -0.00005 0.00001 -0.00003 3 1PY 0.01010 0.30122 -0.00008 -0.00002 -0.00002 4 1PZ 0.00005 0.00003 0.46211 -0.26388 0.28703 5 2 C 1S 0.00999 -0.01364 -0.00001 0.00004 -0.00001 6 1PX -0.33748 0.07539 0.00001 0.00000 -0.00001 7 1PY 0.01640 -0.31455 0.00001 0.00008 -0.00002 8 1PZ 0.00001 -0.00008 0.19269 -0.46767 0.32875 9 3 C 1S 0.03240 0.01086 -0.00001 -0.00001 0.00000 10 1PX 0.29382 -0.06674 -0.00006 -0.00005 -0.00003 11 1PY -0.00999 0.37862 -0.00004 -0.00007 0.00000 12 1PZ -0.00004 -0.00009 -0.37774 -0.33778 -0.22872 13 4 C 1S -0.03269 0.01172 0.00000 -0.00002 -0.00001 14 1PX -0.29450 -0.05800 0.00002 0.00003 0.00000 15 1PY -0.02098 -0.37797 0.00002 0.00008 0.00002 16 1PZ 0.00002 0.00003 -0.38624 0.32705 0.22743 17 5 C 1S -0.00961 -0.01291 0.00000 -0.00003 0.00003 18 1PX 0.33820 0.06568 -0.00003 -0.00006 0.00003 19 1PY 0.02645 0.31316 -0.00004 -0.00006 0.00001 20 1PZ 0.00006 0.00010 0.17983 0.47313 -0.32954 21 6 C 1S -0.01849 0.00711 0.00002 0.00001 -0.00001 22 1PX -0.31260 -0.02978 -0.00004 -0.00002 0.00003 23 1PY -0.00040 -0.30135 0.00003 0.00003 0.00000 24 1PZ 0.00001 0.00007 0.45439 0.27651 -0.28641 25 7 H 1S -0.04004 0.14837 -0.00003 -0.00003 0.00000 26 8 H 1S 0.23841 -0.15079 0.00000 0.00002 -0.00001 27 9 H 1S -0.00550 0.26690 -0.00002 -0.00005 0.00000 28 10 C 1S -0.03084 -0.02692 -0.00001 -0.00001 -0.00003 29 1PX -0.32098 -0.05334 -0.00002 -0.00001 -0.00006 30 1PY 0.03013 -0.18518 0.00009 0.00009 0.00008 31 1PZ 0.00004 -0.00011 -0.32614 -0.31267 -0.50647 32 11 C 1S 0.03157 -0.02719 0.00000 -0.00001 -0.00001 33 1PX 0.31510 -0.06426 -0.00003 0.00002 0.00004 34 1PY 0.03349 0.18398 -0.00001 0.00000 0.00003 35 1PZ -0.00001 0.00001 -0.33508 0.30417 0.50829 36 12 H 1S 0.01463 0.26612 -0.00002 -0.00003 -0.00001 37 13 H 1S -0.24329 -0.14407 0.00001 0.00002 0.00001 38 14 H 1S 0.04417 0.14714 0.00000 -0.00001 0.00000 39 15 H 1S -0.18920 -0.06176 0.00000 0.00001 0.00000 40 16 H 1S 0.19245 -0.06914 0.00002 0.00001 0.00001 21 22 23 24 25 V V V V V Eigenvalues -- -0.04046 0.03521 0.03613 0.09947 0.15139 1 1 C 1S 0.00001 0.00000 0.00002 0.00000 0.06510 2 1PX -0.00002 0.00000 -0.00004 0.00000 -0.00237 3 1PY -0.00003 0.00001 -0.00004 0.00001 0.30629 4 1PZ 0.30225 -0.25159 0.47708 -0.34635 0.00001 5 2 C 1S 0.00002 -0.00004 0.00001 -0.00003 0.11181 6 1PX 0.00001 0.00000 -0.00002 -0.00001 -0.14987 7 1PY 0.00003 -0.00004 0.00002 -0.00003 0.24110 8 1PZ -0.34176 0.45524 -0.21137 0.35772 0.00005 9 3 C 1S -0.00001 -0.00001 -0.00002 0.00000 0.00046 10 1PX -0.00003 -0.00002 -0.00005 -0.00005 -0.12918 11 1PY 0.00001 -0.00003 0.00000 -0.00002 0.46075 12 1PZ -0.22610 -0.35987 -0.37133 -0.44319 -0.00002 13 4 C 1S 0.00001 0.00003 0.00000 -0.00001 -0.02740 14 1PX -0.00001 0.00000 0.00001 -0.00002 -0.05044 15 1PY -0.00002 -0.00003 0.00001 -0.00001 0.43860 16 1PZ -0.22776 -0.35196 0.37935 0.44353 -0.00001 17 5 C 1S 0.00002 -0.00004 0.00000 0.00004 -0.07020 18 1PX 0.00003 -0.00003 -0.00001 0.00000 -0.02013 19 1PY 0.00002 -0.00002 -0.00002 0.00002 0.20747 20 1PZ -0.34124 0.45980 0.20033 -0.35771 0.00001 21 6 C 1S 0.00001 0.00000 -0.00003 0.00002 -0.04663 22 1PX -0.00002 0.00001 0.00004 -0.00002 -0.08542 23 1PY 0.00000 0.00000 0.00000 -0.00001 0.32559 24 1PZ 0.30392 -0.26214 -0.47119 0.34629 -0.00001 25 7 H 1S -0.00002 -0.00003 -0.00002 -0.00003 0.12201 26 8 H 1S 0.00000 -0.00001 -0.00001 0.00001 0.13780 27 9 H 1S -0.00001 0.00001 -0.00001 0.00000 0.21085 28 10 C 1S 0.00004 0.00002 0.00002 0.00001 0.04057 29 1PX 0.00006 0.00003 0.00003 0.00000 0.04989 30 1PY -0.00007 -0.00005 -0.00004 -0.00005 0.11499 31 1PZ 0.49052 0.31676 0.30026 0.23582 0.00003 32 11 C 1S 0.00000 -0.00001 0.00000 0.00000 -0.08564 33 1PX 0.00002 0.00000 -0.00002 -0.00002 -0.15930 34 1PY 0.00002 0.00002 -0.00001 -0.00001 0.14568 35 1PZ 0.48931 0.30919 -0.30596 -0.23549 0.00000 36 12 H 1S -0.00001 0.00003 0.00000 -0.00003 -0.21420 37 13 H 1S -0.00001 0.00000 0.00002 -0.00001 -0.06352 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.11252 39 15 H 1S 0.00000 0.00001 -0.00001 -0.00001 0.03248 40 16 H 1S -0.00001 0.00000 -0.00001 0.00000 -0.08418 26 27 28 29 30 V V V V V Eigenvalues -- 0.15197 0.17478 0.17910 0.18486 0.18911 1 1 C 1S -0.02927 0.20657 0.00151 0.17681 -0.26010 2 1PX 0.20859 0.02161 -0.17772 -0.09328 0.13885 3 1PY 0.11616 0.46258 -0.17366 -0.11340 -0.04379 4 1PZ 0.00001 0.00003 -0.00004 -0.00001 0.00002 5 2 C 1S -0.06879 0.04594 0.15528 -0.18304 0.16730 6 1PX 0.36353 0.04225 -0.43005 0.05093 0.15602 7 1PY -0.02015 0.07185 0.03462 -0.27558 0.00633 8 1PZ 0.00002 0.00000 0.00002 -0.00005 0.00002 9 3 C 1S 0.05994 -0.25448 -0.35975 0.31804 -0.28501 10 1PX 0.39095 -0.04858 -0.25989 -0.02476 0.31970 11 1PY 0.05243 -0.36589 0.03184 -0.22977 0.00474 12 1PZ -0.00007 0.00003 0.00004 0.00001 -0.00003 13 4 C 1S 0.05456 0.25503 0.34975 0.34260 0.26932 14 1PX 0.40862 0.04629 0.26103 -0.02885 -0.31582 15 1PY 0.14828 -0.36578 0.02454 0.23525 -0.00603 16 1PZ 0.00001 0.00002 0.00000 0.00000 0.00003 17 5 C 1S -0.10904 -0.04796 -0.14521 -0.19384 -0.16383 18 1PX 0.39197 -0.04477 0.43204 0.06247 -0.16127 19 1PY 0.12169 0.07256 0.02419 0.27729 -0.00336 20 1PZ 0.00002 -0.00001 0.00001 -0.00001 -0.00004 21 6 C 1S -0.05618 -0.20599 -0.00860 0.18604 0.25318 22 1PX 0.18997 -0.02460 0.18653 -0.09045 -0.14114 23 1PY 0.02925 0.46321 -0.17860 0.10492 -0.04748 24 1PZ 0.00003 0.00001 0.00003 -0.00002 -0.00002 25 7 H 1S 0.00407 -0.14115 -0.02990 -0.09599 -0.01938 26 8 H 1S -0.14280 0.04878 0.08504 -0.11850 0.07447 27 9 H 1S 0.05691 0.04627 -0.11007 -0.13713 -0.13801 28 10 C 1S 0.12082 0.03634 0.07483 -0.17026 0.20394 29 1PX 0.26154 0.00769 0.03109 -0.17437 0.31382 30 1PY 0.10207 -0.07796 0.03384 -0.21964 0.14407 31 1PZ -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 32 11 C 1S 0.09398 -0.03819 -0.06271 -0.17582 -0.19602 33 1PX 0.21157 -0.00774 -0.03211 -0.19694 -0.30166 34 1PY -0.04450 -0.07606 0.02424 0.22524 0.13407 35 1PZ -0.00002 0.00000 0.00000 0.00000 0.00000 36 12 H 1S -0.04039 -0.04530 0.11266 -0.12904 0.14542 37 13 H 1S -0.18829 -0.04595 -0.08513 -0.12489 -0.06490 38 14 H 1S -0.04901 0.14090 0.03029 -0.09738 0.02356 39 15 H 1S 0.11271 -0.02592 0.06151 0.10114 -0.04943 40 16 H 1S 0.09197 0.02815 -0.07564 0.11303 0.04825 31 32 33 34 35 V V V V V Eigenvalues -- 0.19125 0.20790 0.21314 0.21674 0.22056 1 1 C 1S -0.04483 -0.38911 -0.13717 -0.04735 -0.24572 2 1PX 0.39145 -0.01960 0.00398 -0.05193 -0.07951 3 1PY 0.03730 0.07268 0.06500 0.05985 0.17375 4 1PZ 0.00002 0.00003 0.00002 0.00000 0.00002 5 2 C 1S 0.30689 0.21080 -0.19042 0.01860 0.18836 6 1PX 0.15631 0.17176 0.15269 0.05226 0.09696 7 1PY 0.13482 0.08632 0.33808 -0.12229 -0.03662 8 1PZ 0.00004 0.00002 0.00000 -0.00001 0.00002 9 3 C 1S 0.06363 0.11001 0.12731 0.01737 -0.00933 10 1PX -0.20415 -0.22635 -0.07129 0.10717 -0.07873 11 1PY -0.05199 -0.04220 -0.12835 0.01234 0.03339 12 1PZ 0.00002 0.00001 0.00000 0.00000 0.00001 13 4 C 1S 0.06319 -0.10893 0.12551 0.01828 -0.00791 14 1PX -0.21409 0.23818 -0.06667 0.09590 -0.10184 15 1PY 0.04671 -0.04279 0.12725 -0.01277 -0.03773 16 1PZ -0.00001 0.00000 0.00001 -0.00001 -0.00001 17 5 C 1S 0.30480 -0.21676 -0.19073 -0.00158 0.26861 18 1PX 0.14418 -0.17480 0.14975 0.04525 0.10963 19 1PY -0.13665 0.10143 -0.33267 0.10885 0.07251 20 1PZ 0.00004 -0.00002 -0.00004 0.00001 0.00004 21 6 C 1S -0.04027 0.39665 -0.12541 -0.08113 -0.20004 22 1PX 0.38434 0.01348 0.00922 -0.10971 0.02786 23 1PY -0.03349 0.07738 -0.06652 -0.06006 -0.19316 24 1PZ 0.00003 -0.00004 0.00002 0.00000 0.00001 25 7 H 1S -0.02265 -0.05851 -0.14551 -0.35315 -0.19972 26 8 H 1S -0.29179 0.34437 0.11480 0.09578 0.29689 27 9 H 1S -0.10704 -0.08030 0.44616 -0.10441 -0.16332 28 10 C 1S -0.02618 -0.04701 -0.03718 0.41048 -0.09159 29 1PX -0.21519 -0.19740 -0.09483 -0.20168 0.20148 30 1PY -0.05557 -0.11023 -0.16985 -0.06569 -0.29455 31 1PZ 0.00001 0.00001 -0.00002 -0.00004 -0.00005 32 11 C 1S -0.03377 0.06789 -0.03327 0.36508 -0.07065 33 1PX -0.21175 0.18510 -0.09517 -0.15456 0.13660 34 1PY 0.05896 -0.11826 0.16464 0.09570 0.24191 35 1PZ 0.00002 -0.00001 -0.00001 0.00001 -0.00001 36 12 H 1S -0.10419 0.07170 0.44209 -0.08067 -0.24886 37 13 H 1S -0.29122 -0.34674 0.10270 0.16386 0.19394 38 14 H 1S -0.01966 0.05055 -0.14365 -0.34962 -0.16244 39 15 H 1S -0.11827 0.06379 0.03351 -0.29419 0.23724 40 16 H 1S -0.12895 -0.08957 0.03947 -0.38594 0.33951 36 37 38 39 40 V V V V V Eigenvalues -- 0.22210 0.22480 0.22521 0.23008 0.24616 1 1 C 1S -0.07601 -0.06269 -0.20516 0.11493 0.02173 2 1PX -0.19878 0.33684 -0.17600 -0.14808 -0.07825 3 1PY -0.16856 -0.07159 0.18650 0.15213 0.00832 4 1PZ -0.00001 0.00001 0.00001 -0.00001 0.00000 5 2 C 1S -0.30158 0.16392 -0.02716 0.04710 -0.09250 6 1PX -0.05016 0.07166 0.20891 -0.03824 0.01647 7 1PY 0.19948 0.16366 -0.10379 -0.29630 -0.04910 8 1PZ -0.00002 0.00003 0.00000 -0.00001 -0.00001 9 3 C 1S -0.03231 0.02343 0.14857 0.14559 0.00205 10 1PX 0.12484 -0.13506 0.06568 0.07819 0.14709 11 1PY -0.01847 0.04711 -0.16871 0.24838 -0.03726 12 1PZ 0.00001 0.00001 -0.00002 -0.00001 -0.00001 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1.11010 18 1PX 0.00000 0.00000 0.97883 19 1PY 0.00000 0.00000 0.00000 1.07088 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00810 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10613 22 1PX 0.00000 1.04345 23 1PY 0.00000 0.00000 0.99477 24 1PZ 0.00000 0.00000 0.00000 0.99395 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84734 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85230 27 9 H 1S 0.00000 0.84730 28 10 C 1S 0.00000 0.00000 1.14958 29 1PX 0.00000 0.00000 0.00000 1.05272 30 1PY 0.00000 0.00000 0.00000 0.00000 1.10564 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.02658 32 11 C 1S 0.00000 1.14580 33 1PX 0.00000 0.00000 1.05280 34 1PY 0.00000 0.00000 0.00000 1.10686 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.03181 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84700 37 13 H 1S 0.00000 0.85246 38 14 H 1S 0.00000 0.00000 0.84703 39 15 H 1S 0.00000 0.00000 0.00000 0.84579 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84284 Gross orbital populations: 1 1 1 C 1S 1.10597 2 1PX 1.04360 3 1PY 0.99515 4 1PZ 0.99555 5 2 C 1S 1.11003 6 1PX 0.97861 7 1PY 1.07069 8 1PZ 1.00663 9 3 C 1S 1.08448 10 1PX 0.95236 11 1PY 0.96183 12 1PZ 0.97014 13 4 C 1S 1.08442 14 1PX 0.95205 15 1PY 0.96120 16 1PZ 0.96724 17 5 C 1S 1.11010 18 1PX 0.97883 19 1PY 1.07088 20 1PZ 1.00810 21 6 C 1S 1.10613 22 1PX 1.04345 23 1PY 0.99477 24 1PZ 0.99395 25 7 H 1S 0.84734 26 8 H 1S 0.85230 27 9 H 1S 0.84730 28 10 C 1S 1.14958 29 1PX 1.05272 30 1PY 1.10564 31 1PZ 1.02658 32 11 C 1S 1.14580 33 1PX 1.05280 34 1PY 1.10686 35 1PZ 1.03181 36 12 H 1S 0.84700 37 13 H 1S 0.85246 38 14 H 1S 0.84703 39 15 H 1S 0.84579 40 16 H 1S 0.84284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140276 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165960 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.968808 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.964908 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.167904 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138291 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847336 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852303 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847296 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.334527 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.337263 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846999 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 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 0.852464 0.000000 0.000000 0.000000 14 H 0.000000 0.847031 0.000000 0.000000 15 H 0.000000 0.000000 0.845795 0.000000 16 H 0.000000 0.000000 0.000000 0.842839 Mulliken charges: 1 1 C -0.140276 2 C -0.165960 3 C 0.031192 4 C 0.035092 5 C -0.167904 6 C -0.138291 7 H 0.152664 8 H 0.147697 9 H 0.152704 10 C -0.334527 11 C -0.337263 12 H 0.153001 13 H 0.147536 14 H 0.152969 15 H 0.154205 16 H 0.157161 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007421 2 C -0.013256 3 C 0.031192 4 C 0.035092 5 C -0.014903 6 C 0.009245 10 C -0.024702 11 C -0.030089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3405 Y= -0.0144 Z= 0.0000 Tot= 0.3408 N-N= 1.872924751523D+02 E-N=-3.244821773260D+02 KE=-2.477303838610D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.100042 -1.092623 2 O -1.005948 -1.000048 3 O -0.974169 -0.970736 4 O -0.873782 -0.867847 5 O -0.845050 -0.844621 6 O -0.766403 -0.754140 7 O -0.713098 -0.710233 8 O -0.625540 -0.605879 9 O -0.605180 -0.565910 10 O -0.572008 -0.582105 11 O -0.520842 -0.500388 12 O -0.518372 -0.478726 13 O -0.497854 -0.477995 14 O -0.494606 -0.501781 15 O -0.494001 -0.477271 16 O -0.443090 -0.417009 17 O -0.432784 -0.420904 18 O -0.388759 -0.398111 19 O -0.385427 -0.390047 20 O -0.297447 -0.330144 21 V -0.040462 -0.298338 22 V 0.035206 -0.255643 23 V 0.036127 -0.250235 24 V 0.099474 -0.214862 25 V 0.151391 -0.186310 26 V 0.151966 -0.176021 27 V 0.174779 -0.174425 28 V 0.179101 -0.182215 29 V 0.184857 -0.203050 30 V 0.189115 -0.193512 31 V 0.191252 -0.192739 32 V 0.207902 -0.216378 33 V 0.213143 -0.217848 34 V 0.216740 -0.248783 35 V 0.220560 -0.220743 36 V 0.222099 -0.218805 37 V 0.224798 -0.193802 38 V 0.225213 -0.200396 39 V 0.230076 -0.185302 40 V 0.246156 -0.217132 Total kinetic energy from orbitals=-2.477303838610D+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 0.027452850 -0.029031426 0.000005292 2 6 -0.029068300 -0.031654949 -0.000023264 3 6 0.107641417 -0.008158814 -0.000010338 4 6 0.045407486 0.097476549 0.000006839 5 6 -0.042167972 -0.010557267 -0.000021426 6 6 -0.011626344 0.038658965 0.000023882 7 1 -0.001930148 0.015026898 -0.000009820 8 1 0.002549512 0.004581527 -0.000001676 9 1 -0.002983182 0.004429656 0.000006493 10 6 -0.064499446 -0.021845904 0.000027115 11 6 -0.059572857 -0.045261988 -0.000000920 12 1 0.002409384 -0.004763221 0.000008155 13 1 0.005253011 -0.000024779 -0.000005109 14 1 0.011701891 -0.008843579 -0.000002282 15 1 0.005895211 0.006859254 0.000002362 16 1 0.003537486 -0.006890923 -0.000005302 ------------------------------------------------------------------- Cartesian Forces: Max 0.107641417 RMS 0.029266412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063163361 RMS 0.015207473 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01797 0.01797 0.01797 0.01797 0.01808 Eigenvalues --- 0.01815 0.01823 0.02028 0.02029 0.02130 Eigenvalues --- 0.02159 0.02212 0.02296 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22469 0.24479 0.25000 Eigenvalues --- 0.25000 0.33644 0.33645 0.33648 0.33659 Eigenvalues --- 0.33683 0.33687 0.35994 0.38523 0.39674 Eigenvalues --- 0.39918 0.42148 0.42156 0.42308 0.42879 Eigenvalues --- 0.48497 0.49814 RFO step: Lambda=-3.87584800D-02 EMin= 1.79663397D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.08015238 RMS(Int)= 0.00238061 Iteration 2 RMS(Cart)= 0.00370027 RMS(Int)= 0.00008703 Iteration 3 RMS(Cart)= 0.00000775 RMS(Int)= 0.00008691 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 -0.01524 0.00000 -0.02917 -0.02926 2.56495 R2 2.67590 0.02932 0.00000 0.05718 0.05701 2.73291 R3 2.07869 -0.00524 0.00000 -0.01366 -0.01366 2.06503 R4 2.68721 0.03124 0.00000 0.06841 0.06849 2.75570 R5 2.07933 -0.00533 0.00000 -0.01391 -0.01391 2.06541 R6 2.68127 0.05572 0.00000 0.12128 0.12146 2.80273 R7 2.68725 -0.06316 0.00000 -0.13432 -0.13432 2.55293 R8 2.68666 0.03140 0.00000 0.06865 0.06874 2.75540 R9 2.68735 -0.06202 0.00000 -0.13192 -0.13192 2.55543 R10 2.59524 -0.01571 0.00000 -0.03012 -0.03020 2.56503 R11 2.07909 -0.00533 0.00000 -0.01390 -0.01390 2.06519 R12 2.07861 -0.00525 0.00000 -0.01368 -0.01368 2.06493 R13 2.07928 -0.01400 0.00000 -0.03651 -0.03651 2.04277 R14 2.04090 -0.00428 0.00000 -0.01050 -0.01050 2.03040 R15 2.07936 -0.01359 0.00000 -0.03547 -0.03547 2.04389 R16 2.00311 0.00590 0.00000 0.01361 0.01361 2.01672 A1 2.10096 0.00577 0.00000 0.01005 0.00978 2.11074 A2 2.10570 -0.00274 0.00000 -0.00430 -0.00416 2.10154 A3 2.07652 -0.00303 0.00000 -0.00575 -0.00562 2.07091 A4 2.10330 0.00396 0.00000 0.01392 0.01391 2.11721 A5 2.10981 -0.00228 0.00000 -0.00843 -0.00842 2.10139 A6 2.07008 -0.00168 0.00000 -0.00550 -0.00549 2.06459 A7 2.07862 -0.00971 0.00000 -0.02383 -0.02355 2.05506 A8 2.12407 -0.01237 0.00000 -0.04646 -0.04660 2.07747 A9 2.08050 0.02208 0.00000 0.07029 0.07015 2.15065 A10 2.08061 -0.01009 0.00000 -0.02519 -0.02491 2.05570 A11 2.07798 0.02250 0.00000 0.07176 0.07162 2.14960 A12 2.12459 -0.01241 0.00000 -0.04657 -0.04671 2.07788 A13 2.10235 0.00418 0.00000 0.01463 0.01463 2.11698 A14 2.07073 -0.00180 0.00000 -0.00589 -0.00588 2.06485 A15 2.11010 -0.00238 0.00000 -0.00874 -0.00874 2.10136 A16 2.10053 0.00589 0.00000 0.01041 0.01015 2.11068 A17 2.07699 -0.00310 0.00000 -0.00598 -0.00584 2.07114 A18 2.10566 -0.00279 0.00000 -0.00444 -0.00430 2.10136 A19 2.07068 0.00365 0.00000 0.01797 0.01797 2.08864 A20 2.10307 0.00477 0.00000 0.02347 0.02347 2.12654 A21 2.10944 -0.00841 0.00000 -0.04144 -0.04144 2.06801 A22 2.06981 0.00306 0.00000 0.01505 0.01505 2.08486 A23 2.10398 0.00534 0.00000 0.02631 0.02631 2.13029 A24 2.10940 -0.00840 0.00000 -0.04136 -0.04136 2.06804 D1 -0.00019 0.00000 0.00000 0.00007 0.00007 -0.00012 D2 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D3 3.14151 0.00000 0.00000 0.00004 0.00004 3.14155 D4 0.00016 0.00000 0.00000 -0.00007 -0.00007 0.00009 D5 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D6 -3.14148 0.00000 0.00000 -0.00004 -0.00004 -3.14152 D7 3.14144 0.00000 0.00000 0.00004 0.00005 3.14148 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 0.00030 -0.00001 0.00000 -0.00010 -0.00010 0.00020 D10 -3.14138 0.00000 0.00000 -0.00004 -0.00004 -3.14142 D11 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D12 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D13 -0.00017 0.00000 0.00000 0.00004 0.00004 -0.00012 D14 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 D15 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 D16 -0.00001 0.00000 0.00000 -0.00004 -0.00005 -0.00006 D17 -0.00024 0.00001 0.00000 0.00012 0.00012 -0.00012 D18 -3.14158 -0.00001 0.00000 -0.00010 -0.00010 3.14150 D19 3.14128 0.00001 0.00000 0.00017 0.00017 3.14145 D20 -0.00007 0.00000 0.00000 -0.00004 -0.00004 -0.00012 D21 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D22 -3.14138 0.00000 0.00000 -0.00007 -0.00007 -3.14145 D23 3.14145 0.00001 0.00000 0.00008 0.00008 3.14153 D24 0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00010 D25 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D26 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D27 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D28 -3.14149 0.00000 0.00000 -0.00005 -0.00005 -3.14154 D29 0.00018 0.00000 0.00000 -0.00007 -0.00007 0.00011 D30 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D31 3.14149 0.00000 0.00000 0.00005 0.00005 3.14153 D32 -0.00027 0.00001 0.00000 0.00010 0.00010 -0.00017 Item Value Threshold Converged? Maximum Force 0.063163 0.000450 NO RMS Force 0.015207 0.000300 NO Maximum Displacement 0.283944 0.001800 NO RMS Displacement 0.077914 0.001200 NO Predicted change in Energy=-2.110898D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.128579 -0.426924 0.000282 2 6 0 -2.771330 -0.440414 0.000241 3 6 0 -2.001242 0.797917 0.000276 4 6 0 -2.751247 2.077448 0.000615 5 6 0 -4.207847 2.011459 0.000732 6 6 0 -4.859683 0.820859 0.000510 7 1 0 -0.164159 -0.233834 -0.000083 8 1 0 -4.691047 -1.363816 0.000213 9 1 0 -2.227637 -1.388560 0.000053 10 6 0 -0.651955 0.730834 0.000026 11 6 0 -2.148713 3.288067 0.000771 12 1 0 -4.769086 2.949188 0.000846 13 1 0 -5.951914 0.788459 0.000603 14 1 0 -2.754876 4.183825 0.001028 15 1 0 -1.086597 3.392143 0.000650 16 1 0 -0.040483 1.614309 -0.000047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357316 0.000000 3 C 2.454750 1.458253 0.000000 4 C 2.858132 2.517942 1.483140 0.000000 5 C 2.439671 2.841701 2.518291 1.458094 0.000000 6 C 1.446194 2.439678 2.858533 2.454489 1.357357 7 H 3.969119 2.615342 2.106984 3.469156 4.625230 8 H 1.092767 2.130255 3.450819 3.950332 3.409687 9 H 2.130334 1.092970 2.198167 3.505335 3.934636 10 C 3.664330 2.421481 1.350953 2.494072 3.779467 11 C 4.209635 3.780109 2.494513 1.352275 2.422759 12 H 3.436333 3.934518 3.505557 2.198092 1.092852 13 H 2.191280 3.409728 3.950684 3.450473 2.130140 14 H 4.811035 4.624268 3.468765 2.106380 2.613483 15 H 4.882512 4.186505 2.750742 2.121199 3.412989 16 H 4.569371 3.417515 2.123928 2.750043 4.186246 6 7 8 9 10 6 C 0.000000 7 H 4.812517 0.000000 8 H 2.191175 4.665788 0.000000 9 H 3.436451 2.364600 2.463535 0.000000 10 C 4.208690 1.080985 4.549926 2.640947 0.000000 11 C 3.665579 4.042554 5.301272 4.677293 2.963060 12 H 2.130256 5.597944 4.313711 5.027427 4.676737 13 H 1.092712 5.877345 2.494409 4.313891 5.300272 14 H 3.967335 5.121281 5.875805 5.597272 4.042948 15 H 4.565926 3.741471 5.967513 4.914987 2.696569 16 H 4.884081 1.852276 5.522407 3.714951 1.074442 11 12 13 14 15 11 C 0.000000 12 H 2.642195 0.000000 13 H 4.551085 2.463297 0.000000 14 H 1.081580 2.362492 4.663642 0.000000 15 H 1.067203 3.709034 5.518195 1.846596 0.000000 16 H 2.691858 4.913409 5.968839 3.737692 2.062777 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 1.839447 -0.722349 0.000009 2 6 0 0.675515 -1.420608 -0.000101 3 6 0 -0.615224 -0.742011 -0.000003 4 6 0 -0.615579 0.741129 -0.000039 5 6 0 0.674262 1.421092 -0.000009 6 6 0 1.838849 0.723845 0.000077 7 1 0 -1.677928 -2.561364 -0.000023 8 1 0 2.798598 -1.245959 -0.000024 9 1 0 0.686188 -2.513526 -0.000136 10 6 0 -1.745176 -1.482473 0.000089 11 6 0 -1.747766 1.480587 -0.000049 12 1 0 0.683994 2.513901 0.000101 13 1 0 2.797395 1.248449 0.000097 14 1 0 -1.678050 2.559918 -0.000085 15 1 0 -2.716595 1.033045 -0.000026 16 1 0 -2.719574 -1.029731 0.000249 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1963889 2.3876326 1.3667215 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 186.9277609904 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:\Y3T1\Computational - Transition State\Exercise 2\xylylene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000555 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.896032004604E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010828212 -0.008447618 0.000005037 2 6 -0.017873251 -0.006937914 -0.000009403 3 6 0.011242382 0.004149968 0.000005314 4 6 0.009908018 0.008875565 -0.000003310 5 6 -0.014699074 -0.012235289 -0.000014155 6 6 -0.002026311 0.013609444 0.000012072 7 1 0.006066584 0.003654389 -0.000004013 8 1 -0.000826834 0.002630459 -0.000001333 9 1 0.000551753 0.002490286 0.000003283 10 6 -0.012585064 -0.000607997 0.000003949 11 6 -0.011008027 -0.011948870 0.000000040 12 1 0.002427881 -0.000683938 0.000005008 13 1 0.001862023 -0.002029756 -0.000003665 14 1 0.006204728 0.003480950 -0.000000321 15 1 0.004672186 0.005601090 0.000001249 16 1 0.005254795 -0.001600770 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.017873251 RMS 0.006561823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010388507 RMS 0.003244310 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.09D-02 DEPred=-2.11D-02 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 9.88D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01797 0.01797 0.01797 0.01797 0.01809 Eigenvalues --- 0.01816 0.01823 0.02030 0.02030 0.02129 Eigenvalues --- 0.02160 0.02209 0.02296 0.14922 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16058 0.22000 0.22260 0.24453 0.25000 Eigenvalues --- 0.26476 0.33436 0.33646 0.33651 0.33671 Eigenvalues --- 0.33685 0.33787 0.35968 0.37387 0.39097 Eigenvalues --- 0.39967 0.40899 0.42153 0.42660 0.46963 Eigenvalues --- 0.48576 0.50986 RFO step: Lambda=-3.01480248D-03 EMin= 1.79663397D-02 Quartic linear search produced a step of 0.09533. Iteration 1 RMS(Cart)= 0.02082738 RMS(Int)= 0.00041019 Iteration 2 RMS(Cart)= 0.00041399 RMS(Int)= 0.00003242 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56495 -0.00767 -0.00279 -0.01607 -0.01890 2.54606 R2 2.73291 0.00468 0.00543 0.00917 0.01453 2.74744 R3 2.06503 -0.00183 -0.00130 -0.00543 -0.00673 2.05830 R4 2.75570 0.01039 0.00653 0.02508 0.03164 2.78733 R5 2.06541 -0.00189 -0.00133 -0.00561 -0.00693 2.05848 R6 2.80273 0.00070 0.01158 -0.00110 0.01054 2.81327 R7 2.55293 -0.00133 -0.01280 0.00074 -0.01207 2.54087 R8 2.75540 0.01032 0.00655 0.02486 0.03145 2.78684 R9 2.55543 -0.00262 -0.01258 -0.00266 -0.01524 2.54019 R10 2.56503 -0.00766 -0.00288 -0.01606 -0.01897 2.54606 R11 2.06519 -0.00183 -0.00133 -0.00544 -0.00676 2.05843 R12 2.06493 -0.00180 -0.00130 -0.00533 -0.00664 2.05829 R13 2.04277 -0.00052 -0.00348 -0.00044 -0.00393 2.03884 R14 2.03040 0.00167 -0.00100 0.00540 0.00440 2.03480 R15 2.04389 -0.00059 -0.00338 -0.00071 -0.00409 2.03980 R16 2.01672 0.00520 0.00130 0.01421 0.01551 2.03223 A1 2.11074 0.00003 0.00093 -0.00326 -0.00243 2.10831 A2 2.10154 0.00212 -0.00040 0.01589 0.01555 2.11709 A3 2.07091 -0.00214 -0.00054 -0.01264 -0.01312 2.05779 A4 2.11721 0.00269 0.00133 0.01215 0.01348 2.13068 A5 2.10139 0.00043 -0.00080 0.00590 0.00510 2.10649 A6 2.06459 -0.00312 -0.00052 -0.01806 -0.01858 2.04601 A7 2.05506 -0.00273 -0.00225 -0.00893 -0.01107 2.04399 A8 2.07747 0.00503 -0.00444 0.02260 0.01811 2.09558 A9 2.15065 -0.00230 0.00669 -0.01367 -0.00704 2.14362 A10 2.05570 -0.00276 -0.00237 -0.00899 -0.01126 2.04444 A11 2.14960 -0.00219 0.00683 -0.01324 -0.00646 2.14314 A12 2.07788 0.00494 -0.00445 0.02223 0.01773 2.09561 A13 2.11698 0.00272 0.00139 0.01222 0.01361 2.13059 A14 2.06485 -0.00315 -0.00056 -0.01819 -0.01875 2.04610 A15 2.10136 0.00043 -0.00083 0.00597 0.00514 2.10650 A16 2.11068 0.00005 0.00097 -0.00319 -0.00233 2.10835 A17 2.07114 -0.00218 -0.00056 -0.01281 -0.01332 2.05783 A18 2.10136 0.00213 -0.00041 0.01601 0.01565 2.11701 A19 2.08864 0.00608 0.00171 0.03991 0.04162 2.13026 A20 2.12654 0.00227 0.00224 0.01409 0.01632 2.14286 A21 2.06801 -0.00835 -0.00395 -0.05400 -0.05795 2.01006 A22 2.08486 0.00622 0.00143 0.04101 0.04244 2.12730 A23 2.13029 0.00205 0.00251 0.01246 0.01497 2.14526 A24 2.06804 -0.00827 -0.00394 -0.05347 -0.05741 2.01063 D1 -0.00012 0.00000 0.00001 0.00009 0.00009 -0.00003 D2 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14157 D3 3.14155 0.00000 0.00000 0.00003 0.00004 3.14158 D4 0.00009 0.00000 -0.00001 -0.00009 -0.00010 -0.00001 D5 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D6 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14159 D7 3.14148 0.00000 0.00000 0.00007 0.00007 3.14156 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D9 0.00020 0.00000 -0.00001 -0.00011 -0.00012 0.00008 D10 -3.14142 0.00000 0.00000 -0.00007 -0.00007 -3.14149 D11 -3.14153 0.00000 0.00000 0.00002 0.00002 -3.14151 D12 0.00004 0.00000 0.00001 0.00005 0.00006 0.00010 D13 -0.00012 0.00000 0.00000 0.00003 0.00004 -0.00009 D14 3.14151 0.00000 0.00000 -0.00001 -0.00001 3.14150 D15 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D16 -0.00006 0.00000 0.00000 -0.00005 -0.00005 -0.00011 D17 -0.00012 0.00000 0.00001 0.00008 0.00010 -0.00002 D18 3.14150 0.00000 -0.00001 0.00005 0.00004 3.14154 D19 3.14145 0.00000 0.00002 0.00012 0.00014 3.14159 D20 -0.00012 0.00000 0.00000 0.00009 0.00009 -0.00003 D21 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00005 D22 -3.14145 0.00000 -0.00001 -0.00009 -0.00010 -3.14155 D23 3.14153 0.00000 0.00001 0.00011 0.00012 -3.14154 D24 0.00010 0.00000 0.00000 -0.00005 -0.00005 0.00005 D25 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D26 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D27 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D28 -3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14159 D29 0.00011 0.00000 -0.00001 -0.00009 -0.00010 0.00001 D30 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D31 3.14153 0.00000 0.00000 0.00007 0.00007 -3.14158 D32 -0.00017 0.00000 0.00001 0.00015 0.00016 -0.00001 Item Value Threshold Converged? Maximum Force 0.010389 0.000450 NO RMS Force 0.003244 0.000300 NO Maximum Displacement 0.093540 0.001800 NO RMS Displacement 0.020852 0.001200 NO Predicted change in Energy=-1.709243D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.138570 -0.437143 0.000312 2 6 0 -2.791291 -0.447239 0.000205 3 6 0 -1.998593 0.796641 0.000273 4 6 0 -2.751473 2.080953 0.000574 5 6 0 -4.223848 1.997560 0.000662 6 6 0 -4.873586 0.817262 0.000536 7 1 0 -0.122093 -0.198592 -0.000174 8 1 0 -4.711392 -1.363557 0.000252 9 1 0 -2.242305 -1.388085 0.000061 10 6 0 -0.655244 0.739380 0.000042 11 6 0 -2.144815 3.280481 0.000766 12 1 0 -4.776276 2.936358 0.000839 13 1 0 -5.961779 0.770447 0.000618 14 1 0 -2.705377 4.202928 0.001003 15 1 0 -1.075467 3.394503 0.000714 16 1 0 -0.034287 1.619063 0.000034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347316 0.000000 3 C 2.470167 1.474994 0.000000 4 C 2.874865 2.528506 1.488720 0.000000 5 C 2.436196 2.833595 2.528630 1.474735 0.000000 6 C 1.453885 2.436168 2.875068 2.469875 1.347318 7 H 4.023555 2.680755 2.124086 3.479938 4.652685 8 H 1.089205 2.127539 3.467814 3.963071 3.396293 9 H 2.121346 1.089301 2.198277 3.506206 3.922895 10 C 3.676651 2.443514 1.344568 2.488774 3.783907 11 C 4.218505 3.783362 2.488141 1.344210 2.443003 12 H 3.433245 3.922868 3.506268 2.198077 1.089274 13 H 2.186861 3.396285 3.963272 3.467491 2.127489 14 H 4.856366 4.650960 3.478841 2.122475 2.677573 15 H 4.905518 4.207497 2.757000 2.129415 3.444380 16 H 4.590546 3.445384 2.129524 2.756164 4.206623 6 7 8 9 10 6 C 0.000000 7 H 4.858874 0.000000 8 H 2.186842 4.734850 0.000000 9 H 3.433248 2.431089 2.469208 0.000000 10 C 4.219061 1.078908 4.568881 2.654217 0.000000 11 C 3.676091 4.024345 5.306073 4.669584 2.945508 12 H 2.121329 5.611535 4.300404 5.012166 4.670076 13 H 1.089199 5.919541 2.473346 4.300435 5.306625 14 H 4.020431 5.103600 5.916912 5.610157 4.024824 15 H 4.589976 3.717426 5.988245 4.922871 2.688171 16 H 4.905273 1.819775 5.547191 3.730721 1.076768 11 12 13 14 15 11 C 0.000000 12 H 2.653867 0.000000 13 H 4.568313 2.469126 0.000000 14 H 1.079416 2.427513 4.731392 0.000000 15 H 1.075410 3.729060 5.546324 1.819384 0.000000 16 H 2.686007 4.921557 5.987930 3.716326 2.058213 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 1.846912 -0.727610 -0.000023 2 6 0 0.689359 -1.417053 -0.000061 3 6 0 -0.623199 -0.744150 -0.000005 4 6 0 -0.622407 0.744570 -0.000009 5 6 0 0.690337 1.416542 0.000046 6 6 0 1.847401 0.726275 0.000043 7 1 0 -1.739698 -2.551128 0.000073 8 1 0 2.809321 -1.237647 -0.000058 9 1 0 0.690978 -2.506353 -0.000135 10 6 0 -1.753530 -1.472309 0.000072 11 6 0 -1.752009 1.473198 -0.000064 12 1 0 0.692724 2.505813 0.000087 13 1 0 2.810127 1.235699 0.000070 14 1 0 -1.734341 2.552469 -0.000086 15 1 0 -2.732430 1.031292 -0.000107 16 1 0 -2.733866 -1.026920 0.000163 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2145951 2.3579275 1.3602066 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 186.7036253454 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:\Y3T1\Computational - Transition State\Exercise 2\xylylene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000411 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.876016837202E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-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 0.001203552 -0.002375897 0.000000595 2 6 -0.000485389 0.001355343 0.000001129 3 6 -0.001552610 -0.000856368 -0.000000748 4 6 -0.001285466 -0.001453109 -0.000000804 5 6 0.000789447 -0.001162489 -0.000000297 6 6 -0.001507678 0.002203595 0.000001267 7 1 0.002487467 0.000982748 0.000000002 8 1 -0.000936625 0.000547307 -0.000000220 9 1 0.001622203 0.000655238 -0.000000601 10 6 -0.004608185 -0.000987557 -0.000000943 11 6 -0.003821609 -0.002892299 0.000001013 12 1 0.001344686 0.001107925 0.000000067 13 1 0.000012940 -0.001092094 -0.000000834 14 1 0.002278961 0.001707243 -0.000000598 15 1 0.001750798 0.002459574 0.000000320 16 1 0.002707507 -0.000199158 0.000000652 ------------------------------------------------------------------- Cartesian Forces: Max 0.004608185 RMS 0.001517749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003458040 RMS 0.001014993 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.00D-03 DEPred=-1.71D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 8.4853D-01 3.9694D-01 Trust test= 1.17D+00 RLast= 1.32D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01797 0.01797 0.01797 0.01797 0.01809 Eigenvalues --- 0.01815 0.01823 0.02032 0.02033 0.02133 Eigenvalues --- 0.02165 0.02211 0.02299 0.10152 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16040 Eigenvalues --- 0.16207 0.22000 0.22418 0.24448 0.25000 Eigenvalues --- 0.26808 0.33645 0.33651 0.33668 0.33685 Eigenvalues --- 0.33718 0.33811 0.35843 0.37914 0.39944 Eigenvalues --- 0.40564 0.42130 0.42457 0.44755 0.48576 Eigenvalues --- 0.49520 0.51242 RFO step: Lambda=-3.70830813D-04 EMin= 1.79663394D-02 Quartic linear search produced a step of 0.25071. Iteration 1 RMS(Cart)= 0.00899791 RMS(Int)= 0.00009067 Iteration 2 RMS(Cart)= 0.00009128 RMS(Int)= 0.00000598 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54606 0.00066 -0.00474 0.00381 -0.00094 2.54512 R2 2.74744 0.00183 0.00364 0.00501 0.00865 2.75609 R3 2.05830 0.00003 -0.00169 0.00073 -0.00095 2.05735 R4 2.78733 -0.00174 0.00793 -0.00812 -0.00018 2.78715 R5 2.05848 0.00025 -0.00174 0.00157 -0.00016 2.05832 R6 2.81327 -0.00085 0.00264 -0.00106 0.00160 2.81487 R7 2.54087 0.00059 -0.00302 -0.00020 -0.00323 2.53764 R8 2.78684 -0.00154 0.00788 -0.00747 0.00042 2.78727 R9 2.54019 0.00123 -0.00382 0.00219 -0.00163 2.53856 R10 2.54606 0.00068 -0.00476 0.00386 -0.00090 2.54516 R11 2.05843 0.00027 -0.00170 0.00163 -0.00007 2.05836 R12 2.05829 0.00003 -0.00166 0.00074 -0.00092 2.05737 R13 2.03884 0.00037 -0.00098 0.00094 -0.00005 2.03879 R14 2.03480 0.00140 0.00110 0.00380 0.00490 2.03970 R15 2.03980 0.00028 -0.00103 0.00063 -0.00040 2.03940 R16 2.03223 0.00200 0.00389 0.00440 0.00829 2.04052 A1 2.10831 -0.00064 -0.00061 -0.00169 -0.00231 2.10600 A2 2.11709 0.00144 0.00390 0.00722 0.01113 2.12822 A3 2.05779 -0.00080 -0.00329 -0.00554 -0.00882 2.04897 A4 2.13068 0.00023 0.00338 -0.00029 0.00308 2.13377 A5 2.10649 0.00166 0.00128 0.01194 0.01322 2.11971 A6 2.04601 -0.00190 -0.00466 -0.01164 -0.01630 2.02971 A7 2.04399 0.00048 -0.00278 0.00225 -0.00051 2.04348 A8 2.09558 -0.00013 0.00454 -0.00414 0.00039 2.09597 A9 2.14362 -0.00034 -0.00176 0.00189 0.00012 2.14374 A10 2.04444 0.00035 -0.00282 0.00165 -0.00115 2.04329 A11 2.14314 -0.00027 -0.00162 0.00217 0.00054 2.14368 A12 2.09561 -0.00007 0.00444 -0.00382 0.00061 2.09622 A13 2.13059 0.00023 0.00341 -0.00020 0.00321 2.13380 A14 2.04610 -0.00189 -0.00470 -0.01159 -0.01629 2.02981 A15 2.10650 0.00165 0.00129 0.01179 0.01308 2.11958 A16 2.10835 -0.00065 -0.00058 -0.00171 -0.00232 2.10604 A17 2.05783 -0.00080 -0.00334 -0.00556 -0.00889 2.04894 A18 2.11701 0.00145 0.00392 0.00727 0.01121 2.12821 A19 2.13026 0.00202 0.01044 0.00965 0.02009 2.15035 A20 2.14286 0.00136 0.00409 0.00856 0.01265 2.15551 A21 2.01006 -0.00338 -0.01453 -0.01821 -0.03273 1.97733 A22 2.12730 0.00232 0.01064 0.01175 0.02239 2.14969 A23 2.14526 0.00113 0.00375 0.00714 0.01090 2.15616 A24 2.01063 -0.00346 -0.01439 -0.01890 -0.03329 1.97733 D1 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 D2 3.14157 0.00000 -0.00001 0.00003 0.00002 3.14158 D3 3.14158 0.00000 0.00001 -0.00002 -0.00001 3.14157 D4 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 D5 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 D6 -3.14159 0.00000 -0.00002 -0.00002 -0.00003 3.14156 D7 3.14156 0.00000 0.00002 0.00001 0.00003 3.14158 D8 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D9 0.00008 0.00000 -0.00003 0.00002 -0.00001 0.00007 D10 -3.14149 0.00000 -0.00002 0.00000 -0.00002 -3.14151 D11 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14152 D12 0.00010 0.00000 0.00001 -0.00004 -0.00002 0.00008 D13 -0.00009 0.00000 0.00001 -0.00002 -0.00001 -0.00010 D14 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 D15 3.14148 0.00000 0.00000 0.00001 0.00000 3.14149 D16 -0.00011 0.00000 -0.00001 0.00001 0.00000 -0.00011 D17 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 D18 3.14154 0.00000 0.00001 0.00007 0.00008 -3.14157 D19 3.14159 0.00000 0.00004 -0.00004 -0.00001 3.14158 D20 -0.00003 0.00000 0.00002 0.00004 0.00006 0.00003 D21 0.00005 0.00000 0.00002 0.00000 0.00002 0.00007 D22 -3.14155 0.00000 -0.00002 0.00002 0.00000 -3.14155 D23 -3.14154 0.00000 0.00003 -0.00001 0.00002 -3.14152 D24 0.00005 0.00000 -0.00001 0.00002 0.00000 0.00005 D25 -3.14157 0.00000 0.00000 -0.00005 -0.00004 3.14157 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00002 0.00000 -0.00001 -0.00004 -0.00005 -0.00003 D28 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D29 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00001 D30 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D31 -3.14158 0.00000 0.00002 -0.00001 0.00001 -3.14158 D32 -0.00001 0.00000 0.00004 0.00000 0.00004 0.00002 Item Value Threshold Converged? Maximum Force 0.003458 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.029188 0.001800 NO RMS Displacement 0.009000 0.001200 NO Predicted change in Energy=-2.661955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.142482 -0.442409 0.000328 2 6 0 -2.795679 -0.449128 0.000196 3 6 0 -2.002312 0.794212 0.000259 4 6 0 -2.755532 2.079304 0.000569 5 6 0 -4.228040 1.994301 0.000660 6 6 0 -4.880054 0.815801 0.000552 7 1 0 -0.108985 -0.190386 -0.000184 8 1 0 -4.723006 -1.363420 0.000260 9 1 0 -2.232015 -1.381153 0.000037 10 6 0 -0.660680 0.736771 0.000031 11 6 0 -2.149828 3.278350 0.000770 12 1 0 -4.766112 2.941357 0.000842 13 1 0 -5.967290 0.759131 0.000619 14 1 0 -2.689932 4.212681 0.000974 15 1 0 -1.077488 3.405037 0.000719 16 1 0 -0.026959 1.610512 0.000085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346820 0.000000 3 C 2.471753 1.474899 0.000000 4 C 2.877963 2.528751 1.489565 0.000000 5 C 2.438212 2.832315 2.528652 1.474959 0.000000 6 C 1.458460 2.438168 2.877823 2.471848 1.346842 7 H 4.041363 2.699125 2.134039 3.486504 4.662561 8 H 1.088700 2.133194 3.472398 3.965262 3.394007 9 H 2.128644 1.089214 2.187459 3.499834 3.921455 10 C 3.676059 2.442248 1.342861 2.488132 3.782518 11 C 4.220749 3.783017 2.488514 1.343349 2.442897 12 H 3.440754 3.921479 3.499832 2.187594 1.089237 13 H 2.184862 3.393966 3.965133 3.472498 2.133222 14 H 4.876450 4.663008 3.486940 2.134385 2.699442 15 H 4.919048 4.219807 2.769784 2.138550 3.451978 16 H 4.599132 3.450787 2.137373 2.768552 4.218575 6 7 8 9 10 6 C 0.000000 7 H 4.876014 0.000000 8 H 2.184873 4.760798 0.000000 9 H 3.440744 2.434171 2.491054 0.000000 10 C 4.220114 1.078883 4.573105 2.637176 0.000000 11 C 3.676721 4.024571 5.307285 4.660228 2.945706 12 H 2.128608 5.612188 4.304993 5.010563 4.659911 13 H 1.088712 5.934755 2.460379 4.305008 5.306657 14 H 4.041711 5.103752 5.935174 5.612546 4.024899 15 H 4.600396 3.723582 6.002331 4.923469 2.700624 16 H 4.917733 1.802765 5.558518 3.716495 1.079364 11 12 13 14 15 11 C 0.000000 12 H 2.637898 0.000000 13 H 4.573782 2.490972 0.000000 14 H 1.079206 2.434500 4.761101 0.000000 15 H 1.079797 3.717653 5.559764 1.803403 0.000000 16 H 2.699677 4.922471 6.001031 3.723265 2.079406 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 1.849791 -0.728636 -0.000035 2 6 0 0.691545 -1.415943 -0.000054 3 6 0 -0.621907 -0.744997 0.000005 4 6 0 -0.622523 0.744568 -0.000005 5 6 0 0.690559 1.416371 0.000052 6 6 0 1.849281 0.729823 0.000034 7 1 0 -1.756714 -2.552297 0.000073 8 1 0 2.816556 -1.229270 -0.000058 9 1 0 0.676998 -2.505060 -0.000114 10 6 0 -1.750026 -1.473435 0.000075 11 6 0 -1.751698 1.472271 -0.000070 12 1 0 0.675427 2.505503 0.000090 13 1 0 2.815721 1.231108 0.000078 14 1 0 -1.758639 2.551455 -0.000057 15 1 0 -2.740720 1.038914 -0.000117 16 1 0 -2.738756 -1.040491 0.000098 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2133043 2.3544322 1.3588120 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 186.6288519783 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:\Y3T1\Computational - Transition State\Exercise 2\xylylene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000400 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873061070312E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-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 0.000182809 0.000344782 -0.000000968 2 6 0.000197366 0.001029471 0.000000200 3 6 -0.002438685 0.000420175 0.000000253 4 6 -0.000568815 -0.001802703 -0.000000170 5 6 0.001061295 -0.000289410 0.000001295 6 6 0.000403274 0.000007500 -0.000001010 7 1 0.000548851 -0.000080101 -0.000001058 8 1 -0.000108173 0.000101491 0.000000697 9 1 0.000259281 -0.000318212 -0.000000415 10 6 -0.000153513 0.000203543 0.000003472 11 6 -0.000141276 -0.000608948 -0.000002120 12 1 -0.000129978 0.000376415 -0.000000556 13 1 0.000041836 -0.000140083 0.000000380 14 1 0.000302523 0.000370361 0.000000935 15 1 0.000009990 0.000356594 0.000000648 16 1 0.000533215 0.000029124 -0.000001582 ------------------------------------------------------------------- Cartesian Forces: Max 0.002438685 RMS 0.000541908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001577053 RMS 0.000348161 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.96D-04 DEPred=-2.66D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.98D-02 DXNew= 8.4853D-01 2.0928D-01 Trust test= 1.11D+00 RLast= 6.98D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01797 0.01797 0.01797 0.01797 0.01809 Eigenvalues --- 0.01815 0.01823 0.02032 0.02035 0.02138 Eigenvalues --- 0.02168 0.02213 0.02301 0.09113 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16058 Eigenvalues --- 0.16304 0.22000 0.22608 0.24451 0.25000 Eigenvalues --- 0.27135 0.33642 0.33652 0.33659 0.33685 Eigenvalues --- 0.33770 0.33777 0.35825 0.38050 0.39949 Eigenvalues --- 0.40368 0.42220 0.43128 0.43541 0.46890 Eigenvalues --- 0.48574 0.52469 RFO step: Lambda=-2.11403954D-05 EMin= 1.79663390D-02 Quartic linear search produced a step of 0.11805. Iteration 1 RMS(Cart)= 0.00192498 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54512 -0.00028 -0.00011 -0.00069 -0.00080 2.54432 R2 2.75609 -0.00041 0.00102 -0.00133 -0.00031 2.75578 R3 2.05735 -0.00003 -0.00011 -0.00011 -0.00022 2.05712 R4 2.78715 -0.00107 -0.00002 -0.00233 -0.00235 2.78480 R5 2.05832 0.00041 -0.00002 0.00123 0.00121 2.05952 R6 2.81487 -0.00158 0.00019 -0.00363 -0.00344 2.81143 R7 2.53764 0.00092 -0.00038 0.00194 0.00156 2.53920 R8 2.78727 -0.00118 0.00005 -0.00268 -0.00263 2.78464 R9 2.53856 0.00018 -0.00019 -0.00011 -0.00030 2.53826 R10 2.54516 -0.00031 -0.00011 -0.00077 -0.00088 2.54428 R11 2.05836 0.00039 -0.00001 0.00117 0.00116 2.05952 R12 2.05737 -0.00003 -0.00011 -0.00013 -0.00024 2.05712 R13 2.03879 0.00035 -0.00001 0.00092 0.00092 2.03971 R14 2.03970 0.00034 0.00058 0.00056 0.00114 2.04084 R15 2.03940 0.00017 -0.00005 0.00038 0.00033 2.03973 R16 2.04052 0.00005 0.00098 -0.00043 0.00055 2.04107 A1 2.10600 -0.00006 -0.00027 0.00035 0.00008 2.10608 A2 2.12822 0.00018 0.00131 0.00006 0.00137 2.12959 A3 2.04897 -0.00012 -0.00104 -0.00041 -0.00145 2.04752 A4 2.13377 -0.00028 0.00036 -0.00140 -0.00104 2.13273 A5 2.11971 0.00020 0.00156 -0.00012 0.00144 2.12114 A6 2.02971 0.00008 -0.00192 0.00152 -0.00040 2.02931 A7 2.04348 0.00029 -0.00006 0.00089 0.00083 2.04431 A8 2.09597 0.00011 0.00005 0.00038 0.00043 2.09640 A9 2.14374 -0.00041 0.00001 -0.00127 -0.00126 2.14248 A10 2.04329 0.00037 -0.00014 0.00127 0.00113 2.04442 A11 2.14368 -0.00041 0.00006 -0.00130 -0.00123 2.14244 A12 2.09622 0.00004 0.00007 0.00003 0.00010 2.09633 A13 2.13380 -0.00027 0.00038 -0.00145 -0.00107 2.13273 A14 2.02981 0.00006 -0.00192 0.00143 -0.00049 2.02931 A15 2.11958 0.00021 0.00154 0.00002 0.00156 2.12114 A16 2.10604 -0.00006 -0.00027 0.00034 0.00006 2.10610 A17 2.04894 -0.00012 -0.00105 -0.00037 -0.00142 2.04752 A18 2.12821 0.00017 0.00132 0.00003 0.00136 2.12957 A19 2.15035 0.00030 0.00237 0.00066 0.00303 2.15338 A20 2.15551 0.00027 0.00149 0.00100 0.00250 2.15801 A21 1.97733 -0.00057 -0.00386 -0.00166 -0.00552 1.97180 A22 2.14969 0.00037 0.00264 0.00088 0.00352 2.15322 A23 2.15616 0.00018 0.00129 0.00052 0.00181 2.15796 A24 1.97733 -0.00054 -0.00393 -0.00140 -0.00533 1.97200 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D5 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D6 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D7 3.14158 0.00000 0.00000 -0.00002 -0.00001 3.14157 D8 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D9 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D10 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D11 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D12 0.00008 0.00000 0.00000 0.00001 0.00000 0.00008 D13 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00008 D14 3.14149 0.00000 0.00000 0.00001 0.00000 3.14149 D15 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D16 -0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00012 D17 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D18 -3.14157 0.00000 0.00001 -0.00009 -0.00008 3.14153 D19 3.14158 0.00000 0.00000 0.00006 0.00006 -3.14154 D20 0.00003 0.00000 0.00001 -0.00008 -0.00007 -0.00004 D21 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D22 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14154 D23 -3.14152 0.00000 0.00000 -0.00001 0.00000 -3.14152 D24 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D25 3.14157 0.00000 -0.00001 0.00005 0.00005 -3.14157 D26 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D27 -0.00003 0.00000 -0.00001 0.00005 0.00004 0.00001 D28 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14155 D29 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D30 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D31 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D32 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.001577 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.007486 0.001800 NO RMS Displacement 0.001927 0.001200 NO Predicted change in Energy=-1.388217D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.142653 -0.442234 0.000328 2 6 0 -2.796276 -0.449102 0.000206 3 6 0 -2.004725 0.793920 0.000274 4 6 0 -2.757145 2.077371 0.000566 5 6 0 -4.228351 1.993973 0.000652 6 6 0 -4.880102 0.815861 0.000543 7 1 0 -0.106193 -0.186891 -0.000206 8 1 0 -4.724477 -1.362283 0.000273 9 1 0 -2.231046 -1.380925 0.000051 10 6 0 -0.662193 0.738258 0.000053 11 6 0 -2.150144 3.275582 0.000765 12 1 0 -4.765275 2.942387 0.000817 13 1 0 -5.967130 0.757688 0.000610 14 1 0 -2.685970 4.212573 0.001000 15 1 0 -1.077599 3.403020 0.000750 16 1 0 -0.027116 1.611762 0.000035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346394 0.000000 3 C 2.469577 1.473654 0.000000 4 C 2.875420 2.526776 1.487744 0.000000 5 C 2.437714 2.831864 2.526784 1.473568 0.000000 6 C 1.458298 2.437716 2.875460 2.469485 1.346376 7 H 4.044528 2.702832 2.136917 3.486320 4.663513 8 H 1.088582 2.133509 3.470773 3.962527 3.392727 9 H 2.129643 1.089853 2.186589 3.498084 3.921628 10 C 3.675209 2.442157 1.343685 2.486372 3.780780 11 C 4.218086 3.780312 2.485919 1.343191 2.441611 12 H 3.441412 3.921627 3.498077 2.186513 1.089852 13 H 2.183696 3.392736 3.962570 3.470672 2.133484 14 H 4.877413 4.662980 3.485870 2.136389 2.702060 15 H 4.917370 4.218139 2.768929 2.139677 3.451470 16 H 4.599624 3.451870 2.140047 2.769449 4.218584 6 7 8 9 10 6 C 0.000000 7 H 4.878085 0.000000 8 H 2.183696 4.765511 0.000000 9 H 3.441419 2.437359 2.493501 0.000000 10 C 4.218622 1.079369 4.573229 2.636710 0.000000 11 C 3.674629 4.020753 5.304431 4.657211 2.941430 12 H 2.129624 5.612435 4.304864 5.011322 4.657624 13 H 1.088583 5.936565 2.457328 4.304879 5.304972 14 H 4.043745 5.100052 5.935869 5.611968 4.020763 15 H 4.599176 3.719018 6.000653 4.921034 2.696946 16 H 4.917817 1.800390 5.559689 3.716650 1.079968 11 12 13 14 15 11 C 0.000000 12 H 2.636272 0.000000 13 H 4.572655 2.493465 0.000000 14 H 1.079380 2.436572 4.764687 0.000000 15 H 1.080089 3.716333 5.559253 1.800620 0.000000 16 H 2.697322 4.921454 6.001100 3.719371 2.076565 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 1.848656 -0.729692 -0.000034 2 6 0 0.690388 -1.416127 -0.000057 3 6 0 -0.620881 -0.743647 -0.000003 4 6 0 -0.620349 0.744097 -0.000003 5 6 0 0.691254 1.415737 0.000055 6 6 0 1.849087 0.728606 0.000038 7 1 0 -1.763318 -2.549541 0.000112 8 1 0 2.815718 -1.229494 -0.000069 9 1 0 0.673650 -2.505851 -0.000117 10 6 0 -1.751170 -1.470240 0.000066 11 6 0 -1.749728 1.471190 -0.000067 12 1 0 0.675183 2.505470 0.000104 13 1 0 2.816447 1.227834 0.000078 14 1 0 -1.760972 2.550511 -0.000090 15 1 0 -2.739599 1.039048 -0.000145 16 1 0 -2.740655 -1.037517 0.000161 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180190 2.3557400 1.3600904 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 186.6704698877 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:\Y3T1\Computational - Transition State\Exercise 2\xylylene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000346 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872914861543E-01 A.U. after 9 cycles NFock= 8 Conv=0.92D-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 -0.000336991 0.000069325 0.000000019 2 6 0.000562126 0.000146434 0.000001083 3 6 -0.000102197 0.000061589 -0.000000513 4 6 -0.000152814 -0.000670634 0.000000550 5 6 0.000314578 0.000392914 -0.000000112 6 6 -0.000125411 -0.000348980 -0.000000276 7 1 0.000045375 -0.000026818 0.000002281 8 1 -0.000038365 -0.000051028 -0.000000052 9 1 -0.000005136 -0.000143688 -0.000000237 10 6 -0.000261788 0.000084440 -0.000005737 11 6 0.000276617 0.000285840 0.000003252 12 1 -0.000135052 0.000068504 -0.000000123 13 1 -0.000064531 -0.000010852 0.000000111 14 1 0.000025761 0.000094230 -0.000001252 15 1 -0.000044012 0.000078002 -0.000001166 16 1 0.000041841 -0.000029276 0.000002171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670634 RMS 0.000185003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525387 RMS 0.000104929 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= -1.46D-05 DEPred=-1.39D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 8.4853D-01 3.6014D-02 Trust test= 1.05D+00 RLast= 1.20D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01797 0.01797 0.01797 0.01797 0.01809 Eigenvalues --- 0.01815 0.01823 0.02033 0.02035 0.02139 Eigenvalues --- 0.02169 0.02213 0.02301 0.08700 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16039 Eigenvalues --- 0.16335 0.21860 0.22000 0.24469 0.25004 Eigenvalues --- 0.27241 0.32667 0.33650 0.33653 0.33685 Eigenvalues --- 0.33723 0.33794 0.35859 0.37428 0.38525 Eigenvalues --- 0.39986 0.41179 0.43306 0.44604 0.48545 Eigenvalues --- 0.48610 0.58086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.29421289D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05464 -0.05464 Iteration 1 RMS(Cart)= 0.00048117 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54432 0.00038 -0.00004 0.00077 0.00072 2.54504 R2 2.75578 -0.00001 -0.00002 -0.00001 -0.00003 2.75576 R3 2.05712 0.00006 -0.00001 0.00019 0.00018 2.05730 R4 2.78480 -0.00011 -0.00013 -0.00031 -0.00044 2.78436 R5 2.05952 0.00012 0.00007 0.00039 0.00046 2.05998 R6 2.81143 -0.00014 -0.00019 -0.00042 -0.00061 2.81082 R7 2.53920 -0.00018 0.00009 -0.00042 -0.00033 2.53887 R8 2.78464 0.00000 -0.00014 -0.00003 -0.00017 2.78447 R9 2.53826 0.00053 -0.00002 0.00128 0.00126 2.53952 R10 2.54428 0.00040 -0.00005 0.00083 0.00078 2.54506 R11 2.05952 0.00013 0.00006 0.00041 0.00047 2.05999 R12 2.05712 0.00007 -0.00001 0.00020 0.00018 2.05731 R13 2.03971 0.00005 0.00005 0.00015 0.00020 2.03991 R14 2.04084 0.00000 0.00006 0.00000 0.00006 2.04091 R15 2.03973 0.00007 0.00002 0.00021 0.00023 2.03996 R16 2.04107 -0.00003 0.00003 -0.00011 -0.00008 2.04099 A1 2.10608 -0.00001 0.00000 0.00008 0.00008 2.10616 A2 2.12959 0.00001 0.00007 -0.00002 0.00006 2.12965 A3 2.04752 0.00000 -0.00008 -0.00006 -0.00014 2.04738 A4 2.13273 -0.00008 -0.00006 -0.00042 -0.00048 2.13225 A5 2.12114 -0.00004 0.00008 -0.00036 -0.00028 2.12086 A6 2.02931 0.00012 -0.00002 0.00078 0.00076 2.03007 A7 2.04431 0.00013 0.00005 0.00046 0.00051 2.04482 A8 2.09640 -0.00007 0.00002 -0.00023 -0.00021 2.09619 A9 2.14248 -0.00007 -0.00007 -0.00023 -0.00030 2.14218 A10 2.04442 0.00007 0.00006 0.00022 0.00028 2.04470 A11 2.14244 -0.00005 -0.00007 -0.00017 -0.00024 2.14220 A12 2.09633 -0.00002 0.00001 -0.00005 -0.00004 2.09629 A13 2.13273 -0.00009 -0.00006 -0.00040 -0.00046 2.13227 A14 2.02931 0.00013 -0.00003 0.00080 0.00078 2.03009 A15 2.12114 -0.00004 0.00009 -0.00040 -0.00032 2.12082 A16 2.10610 -0.00002 0.00000 0.00006 0.00007 2.10617 A17 2.04752 0.00000 -0.00008 -0.00007 -0.00015 2.04737 A18 2.12957 0.00002 0.00007 0.00001 0.00008 2.12965 A19 2.15338 0.00000 0.00017 -0.00001 0.00016 2.15353 A20 2.15801 0.00005 0.00014 0.00035 0.00049 2.15850 A21 1.97180 -0.00005 -0.00030 -0.00034 -0.00065 1.97116 A22 2.15322 0.00004 0.00019 0.00024 0.00043 2.15365 A23 2.15796 0.00007 0.00010 0.00043 0.00053 2.15850 A24 1.97200 -0.00010 -0.00029 -0.00067 -0.00096 1.97104 D1 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 D2 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D6 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D7 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 D8 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D9 0.00006 0.00000 0.00000 0.00002 0.00002 0.00008 D10 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14152 D11 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14152 D12 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D13 -0.00008 0.00000 0.00000 -0.00002 -0.00002 -0.00011 D14 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14149 D15 3.14149 0.00000 0.00000 0.00001 0.00001 3.14149 D16 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00010 D17 0.00003 0.00000 0.00000 -0.00010 -0.00009 -0.00007 D18 3.14153 0.00000 0.00000 0.00012 0.00011 -3.14154 D19 -3.14154 0.00000 0.00000 -0.00013 -0.00012 3.14152 D20 -0.00004 0.00000 0.00000 0.00009 0.00009 0.00005 D21 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D22 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14153 D23 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D24 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D25 -3.14157 0.00000 0.00000 -0.00007 -0.00007 3.14155 D26 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00002 D27 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D28 3.14155 0.00000 0.00000 0.00007 0.00006 -3.14157 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.002175 0.001800 NO RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-1.122907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.142707 -0.442422 0.000323 2 6 0 -2.795948 -0.449326 0.000187 3 6 0 -2.005087 0.793858 0.000248 4 6 0 -2.757272 2.077072 0.000573 5 6 0 -4.228415 1.994173 0.000667 6 6 0 -4.880221 0.815619 0.000552 7 1 0 -0.106288 -0.186482 -0.000151 8 1 0 -4.724660 -1.362502 0.000266 9 1 0 -2.230882 -1.381530 0.000015 10 6 0 -0.662716 0.738534 0.000021 11 6 0 -2.149615 3.275699 0.000774 12 1 0 -4.765880 2.942566 0.000844 13 1 0 -5.967333 0.757221 0.000629 14 1 0 -2.684819 4.213186 0.000973 15 1 0 -1.077143 3.403385 0.000695 16 1 0 -0.027408 1.611910 0.000102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346777 0.000000 3 C 2.469374 1.473420 0.000000 4 C 2.875288 2.526694 1.487421 0.000000 5 C 2.438102 2.832428 2.526647 1.473477 0.000000 6 C 1.458285 2.438089 2.875216 2.469449 1.346789 7 H 4.044525 2.702473 2.136938 3.485885 4.663388 8 H 1.088677 2.133969 3.470730 3.962485 3.393159 9 H 2.130023 1.090094 2.187075 3.498430 3.922436 10 C 3.674914 2.441657 1.343510 2.485728 3.780322 11 C 4.218630 3.780682 2.486046 1.343858 2.442072 12 H 3.441873 3.922444 3.498418 2.187142 1.090100 13 H 2.183667 3.393146 3.962416 3.470807 2.133984 14 H 4.878537 4.663835 3.486236 2.137342 2.703092 15 H 4.918121 4.218729 2.769606 2.140547 3.452013 16 H 4.599562 3.451596 2.140193 2.769212 4.218363 6 7 8 9 10 6 C 0.000000 7 H 4.877975 0.000000 8 H 2.183670 4.765751 0.000000 9 H 3.441869 2.437630 2.493851 0.000000 10 C 4.218209 1.079475 4.573155 2.637009 0.000000 11 C 3.675351 4.020184 5.305070 4.657938 2.940761 12 H 2.130018 5.612731 4.305266 5.012387 4.657651 13 H 1.088680 5.936533 2.457125 4.305267 5.304650 14 H 4.045151 5.099598 5.937108 5.613101 4.020212 15 H 4.599993 3.718832 6.001506 4.922045 2.696884 16 H 4.917711 1.800122 5.559795 3.716986 1.080002 11 12 13 14 15 11 C 0.000000 12 H 2.637389 0.000000 13 H 4.573588 2.493837 0.000000 14 H 1.079502 2.438296 4.766403 0.000000 15 H 1.080046 3.717410 5.560229 1.800110 0.000000 16 H 2.696656 4.921765 6.001101 3.718665 2.076374 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 1.849178 -0.728724 -0.000034 2 6 0 0.691003 -1.416064 -0.000051 3 6 0 -0.620149 -0.743868 0.000012 4 6 0 -0.620575 0.743553 -0.000008 5 6 0 0.690325 1.416364 0.000048 6 6 0 1.848834 0.729561 0.000035 7 1 0 -1.761991 -2.550163 0.000030 8 1 0 2.816661 -1.227918 -0.000070 9 1 0 0.675240 -2.506044 -0.000102 10 6 0 -1.750042 -1.470754 0.000078 11 6 0 -1.751158 1.470007 -0.000073 12 1 0 0.674090 2.506343 0.000094 13 1 0 2.816086 1.229207 0.000070 14 1 0 -1.763825 2.549435 -0.000051 15 1 0 -2.740838 1.037534 -0.000093 16 1 0 -2.739918 -1.038839 0.000076 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2181897 2.3554763 1.3600330 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 186.6640243658 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:\Y3T1\Computational - Transition State\Exercise 2\xylylene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000293 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872906725053E-01 A.U. after 8 cycles NFock= 7 Conv=0.61D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027987 0.000061171 -0.000000028 2 6 -0.000011326 -0.000021751 -0.000001262 3 6 -0.000103163 0.000022777 0.000000656 4 6 0.000082754 0.000283874 -0.000001088 5 6 0.000032806 0.000027207 0.000000696 6 6 0.000079213 0.000006547 0.000000174 7 1 0.000007272 -0.000008291 -0.000003292 8 1 0.000018456 -0.000007233 0.000000175 9 1 -0.000056470 0.000003453 0.000000019 10 6 0.000111838 0.000013084 0.000008426 11 6 -0.000122392 -0.000282119 -0.000004612 12 1 -0.000015817 -0.000053132 -0.000000093 13 1 0.000004964 0.000021504 -0.000000148 14 1 -0.000010001 -0.000036627 0.000001862 15 1 -0.000051405 -0.000012707 0.000001676 16 1 0.000005282 -0.000017758 -0.000003163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283874 RMS 0.000069386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378742 RMS 0.000053830 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= -8.14D-07 DEPred=-1.12D-06 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 2.93D-03 DXNew= 8.4853D-01 8.7827D-03 Trust test= 7.25D-01 RLast= 2.93D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01797 0.01797 0.01797 0.01799 0.01809 Eigenvalues --- 0.01815 0.01823 0.02032 0.02035 0.02138 Eigenvalues --- 0.02169 0.02213 0.02301 0.08686 0.13998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16072 Eigenvalues --- 0.16142 0.21604 0.22000 0.24521 0.25011 Eigenvalues --- 0.27244 0.33038 0.33652 0.33683 0.33690 Eigenvalues --- 0.33740 0.33812 0.35845 0.37462 0.39364 Eigenvalues --- 0.39995 0.41710 0.43524 0.45663 0.48573 Eigenvalues --- 0.52844 0.72460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.65079105D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77358 0.24781 -0.02139 Iteration 1 RMS(Cart)= 0.00021334 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54504 -0.00008 -0.00018 0.00016 -0.00002 2.54501 R2 2.75576 -0.00006 0.00000 -0.00012 -0.00012 2.75564 R3 2.05730 0.00000 -0.00005 0.00006 0.00002 2.05732 R4 2.78436 0.00001 0.00005 -0.00005 0.00000 2.78436 R5 2.05998 -0.00003 -0.00008 0.00003 -0.00005 2.05993 R6 2.81082 0.00002 0.00006 -0.00006 0.00001 2.81083 R7 2.53887 0.00012 0.00011 0.00010 0.00021 2.53908 R8 2.78447 -0.00007 -0.00002 -0.00011 -0.00013 2.78434 R9 2.53952 -0.00038 -0.00029 -0.00023 -0.00052 2.53900 R10 2.54506 -0.00009 -0.00020 0.00015 -0.00005 2.54501 R11 2.05999 -0.00004 -0.00008 0.00002 -0.00006 2.05993 R12 2.05731 -0.00001 -0.00005 0.00006 0.00001 2.05732 R13 2.03991 0.00001 -0.00003 0.00006 0.00004 2.03995 R14 2.04091 -0.00001 0.00001 -0.00004 -0.00003 2.04087 R15 2.03996 -0.00003 -0.00005 0.00001 -0.00003 2.03993 R16 2.04099 -0.00005 0.00003 -0.00015 -0.00012 2.04087 A1 2.10616 0.00002 -0.00002 0.00006 0.00005 2.10621 A2 2.12965 -0.00003 0.00002 -0.00015 -0.00013 2.12951 A3 2.04738 0.00001 0.00000 0.00009 0.00009 2.04746 A4 2.13225 -0.00001 0.00009 -0.00014 -0.00006 2.13220 A5 2.12086 -0.00004 0.00010 -0.00035 -0.00025 2.12061 A6 2.03007 0.00005 -0.00018 0.00049 0.00031 2.03038 A7 2.04482 -0.00004 -0.00010 0.00005 -0.00005 2.04477 A8 2.09619 -0.00001 0.00006 -0.00009 -0.00004 2.09615 A9 2.14218 0.00004 0.00004 0.00004 0.00008 2.14226 A10 2.04470 0.00002 -0.00004 0.00013 0.00009 2.04478 A11 2.14220 0.00003 0.00003 0.00003 0.00006 2.14226 A12 2.09629 -0.00005 0.00001 -0.00016 -0.00014 2.09614 A13 2.13227 -0.00001 0.00008 -0.00016 -0.00008 2.13220 A14 2.03009 0.00005 -0.00019 0.00048 0.00029 2.03038 A15 2.12082 -0.00004 0.00011 -0.00032 -0.00022 2.12061 A16 2.10617 0.00002 -0.00001 0.00006 0.00005 2.10621 A17 2.04737 0.00001 0.00000 0.00009 0.00009 2.04746 A18 2.12965 -0.00003 0.00001 -0.00015 -0.00014 2.12951 A19 2.15353 -0.00001 0.00003 -0.00011 -0.00008 2.15345 A20 2.15850 0.00002 -0.00006 0.00013 0.00008 2.15857 A21 1.97116 -0.00001 0.00003 -0.00002 0.00001 1.97116 A22 2.15365 -0.00003 -0.00002 -0.00016 -0.00018 2.15347 A23 2.15850 0.00001 -0.00008 0.00013 0.00005 2.15854 A24 1.97104 0.00002 0.00010 0.00003 0.00014 1.97118 D1 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D6 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D7 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D8 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D9 0.00008 0.00000 0.00000 -0.00001 -0.00002 0.00006 D10 -3.14152 0.00000 0.00000 0.00000 0.00001 -3.14151 D11 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D12 0.00006 0.00000 0.00000 0.00001 0.00001 0.00008 D13 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00008 D14 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D15 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D16 -0.00010 0.00000 0.00000 -0.00002 -0.00002 -0.00012 D17 -0.00007 0.00000 0.00002 0.00007 0.00009 0.00003 D18 -3.14154 0.00000 -0.00003 -0.00009 -0.00012 3.14153 D19 3.14152 0.00000 0.00003 0.00009 0.00012 -3.14154 D20 0.00005 0.00000 -0.00002 -0.00007 -0.00009 -0.00004 D21 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D22 -3.14153 0.00000 0.00000 0.00000 -0.00001 -3.14154 D23 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D24 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D25 3.14155 0.00000 0.00002 0.00005 0.00007 -3.14156 D26 0.00002 0.00000 -0.00001 -0.00003 -0.00005 -0.00002 D27 -0.00004 0.00000 0.00001 0.00004 0.00005 0.00001 D28 -3.14157 0.00000 -0.00002 -0.00005 -0.00006 3.14156 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00001 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 -0.00001 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000836 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-1.780331D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.4583 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0901 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4874 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3435 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4735 -DE/DX = -0.0001 ! ! R9 R(4,11) 1.3439 -DE/DX = -0.0004 ! ! R10 R(5,6) 1.3468 -DE/DX = -0.0001 ! ! R11 R(5,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,16) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(11,15) 1.08 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.6742 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0197 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.306 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1691 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.5163 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3146 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 117.1595 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1028 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7377 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1525 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7391 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1084 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1703 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3155 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.5142 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6744 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3056 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.02 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3884 -DE/DX = 0.0 ! ! A20 A(3,10,16) 123.6727 -DE/DX = 0.0 ! ! A21 A(7,10,16) 112.9389 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.3951 -DE/DX = 0.0 ! ! A23 A(4,11,15) 123.6728 -DE/DX = 0.0 ! ! A24 A(14,11,15) 112.9321 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0006 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9993 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0017 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9985 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9983 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0014 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0045 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.9958 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.996 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0036 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0061 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9941 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.9943 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.0056 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -0.0037 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 180.0032 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -180.0041 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) 0.0029 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0041 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -179.9964 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -179.996 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 0.0035 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -180.0024 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 0.0014 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -0.0022 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) 180.0015 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0002 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 179.9996 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) -179.9997 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.142707 -0.442422 0.000323 2 6 0 -2.795948 -0.449326 0.000187 3 6 0 -2.005087 0.793858 0.000248 4 6 0 -2.757272 2.077072 0.000573 5 6 0 -4.228415 1.994173 0.000667 6 6 0 -4.880221 0.815619 0.000552 7 1 0 -0.106288 -0.186482 -0.000151 8 1 0 -4.724660 -1.362502 0.000266 9 1 0 -2.230882 -1.381530 0.000015 10 6 0 -0.662716 0.738534 0.000021 11 6 0 -2.149615 3.275699 0.000774 12 1 0 -4.765880 2.942566 0.000844 13 1 0 -5.967333 0.757221 0.000629 14 1 0 -2.684819 4.213186 0.000973 15 1 0 -1.077143 3.403385 0.000695 16 1 0 -0.027408 1.611910 0.000102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346777 0.000000 3 C 2.469374 1.473420 0.000000 4 C 2.875288 2.526694 1.487421 0.000000 5 C 2.438102 2.832428 2.526647 1.473477 0.000000 6 C 1.458285 2.438089 2.875216 2.469449 1.346789 7 H 4.044525 2.702473 2.136938 3.485885 4.663388 8 H 1.088677 2.133969 3.470730 3.962485 3.393159 9 H 2.130023 1.090094 2.187075 3.498430 3.922436 10 C 3.674914 2.441657 1.343510 2.485728 3.780322 11 C 4.218630 3.780682 2.486046 1.343858 2.442072 12 H 3.441873 3.922444 3.498418 2.187142 1.090100 13 H 2.183667 3.393146 3.962416 3.470807 2.133984 14 H 4.878537 4.663835 3.486236 2.137342 2.703092 15 H 4.918121 4.218729 2.769606 2.140547 3.452013 16 H 4.599562 3.451596 2.140193 2.769212 4.218363 6 7 8 9 10 6 C 0.000000 7 H 4.877975 0.000000 8 H 2.183670 4.765751 0.000000 9 H 3.441869 2.437630 2.493851 0.000000 10 C 4.218209 1.079475 4.573155 2.637009 0.000000 11 C 3.675351 4.020184 5.305070 4.657938 2.940761 12 H 2.130018 5.612731 4.305266 5.012387 4.657651 13 H 1.088680 5.936533 2.457125 4.305267 5.304650 14 H 4.045151 5.099598 5.937108 5.613101 4.020212 15 H 4.599993 3.718832 6.001506 4.922045 2.696884 16 H 4.917711 1.800122 5.559795 3.716986 1.080002 11 12 13 14 15 11 C 0.000000 12 H 2.637389 0.000000 13 H 4.573588 2.493837 0.000000 14 H 1.079502 2.438296 4.766403 0.000000 15 H 1.080046 3.717410 5.560229 1.800110 0.000000 16 H 2.696656 4.921765 6.001101 3.718665 2.076374 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 1.849178 -0.728724 -0.000034 2 6 0 0.691003 -1.416064 -0.000051 3 6 0 -0.620149 -0.743868 0.000012 4 6 0 -0.620575 0.743553 -0.000008 5 6 0 0.690325 1.416364 0.000048 6 6 0 1.848834 0.729561 0.000035 7 1 0 -1.761991 -2.550163 0.000030 8 1 0 2.816661 -1.227918 -0.000070 9 1 0 0.675240 -2.506044 -0.000102 10 6 0 -1.750042 -1.470754 0.000078 11 6 0 -1.751158 1.470007 -0.000073 12 1 0 0.674090 2.506343 0.000094 13 1 0 2.816086 1.229207 0.000070 14 1 0 -1.763825 2.549435 -0.000051 15 1 0 -2.740838 1.037534 -0.000093 16 1 0 -2.739918 -1.038839 0.000076 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2181897 2.3554763 1.3600330 ********************************************************************** 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 -- -1.08628 -1.00939 -0.98684 -0.89950 -0.83294 Alpha occ. eigenvalues -- -0.76410 -0.71656 -0.62562 -0.60217 -0.58932 Alpha occ. eigenvalues -- -0.52461 -0.52047 -0.50331 -0.48947 -0.48382 Alpha occ. eigenvalues -- -0.44509 -0.42333 -0.39634 -0.39490 -0.31569 Alpha virt. eigenvalues -- -0.02503 0.04199 0.04228 0.09830 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15760 0.17105 0.19248 0.20047 Alpha virt. eigenvalues -- 0.20135 0.21487 0.21791 0.22055 0.22226 Alpha virt. eigenvalues -- 0.22518 0.22715 0.23028 0.23120 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08628 -1.00939 -0.98684 -0.89950 -0.83294 1 1 C 1S 0.33427 0.36938 0.17412 0.28906 0.28448 2 1PX -0.11564 -0.02828 -0.08436 -0.07219 0.19071 3 1PY 0.04667 0.06082 -0.11952 -0.18983 0.12394 4 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 5 2 C 1S 0.35025 0.13658 0.37827 0.28294 -0.21153 6 1PX -0.00355 0.17991 -0.03872 0.19285 0.15752 7 1PY 0.11790 0.05540 0.00097 0.01410 -0.01195 8 1PZ 0.00001 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.39223 -0.30147 0.30343 -0.14459 -0.16615 10 1PX 0.05111 0.18280 0.00319 0.16516 -0.24530 11 1PY 0.04415 -0.01596 -0.20416 0.09615 -0.06976 12 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 13 4 C 1S 0.39187 -0.30003 -0.30516 0.14498 -0.16610 14 1PX 0.05120 0.18263 -0.00239 -0.16523 -0.24533 15 1PY -0.04436 0.01702 -0.20394 0.09597 0.06966 16 1PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 17 5 C 1S 0.34999 0.13799 -0.37803 -0.28288 -0.21155 18 1PX -0.00340 0.17963 0.03951 -0.19303 0.15746 19 1PY -0.11790 -0.05531 0.00089 0.01399 0.01201 20 1PZ -0.00001 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.33419 0.36993 -0.17282 -0.28931 0.28442 22 1PX -0.11556 -0.02855 0.08444 0.07220 0.19077 23 1PY -0.04678 -0.06045 -0.11970 -0.18973 -0.12389 24 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 25 7 H 1S 0.06319 -0.11432 0.13933 -0.15521 0.14319 26 8 H 1S 0.09871 0.14306 0.07011 0.14214 0.19349 27 9 H 1S 0.10978 0.03152 0.17487 0.11638 -0.08731 28 10 C 1S 0.18977 -0.33534 0.30612 -0.34875 0.29548 29 1PX 0.08815 -0.06618 0.11057 -0.03690 -0.10978 30 1PY 0.06210 -0.08591 0.00830 -0.00926 -0.00962 31 1PZ -0.00001 0.00001 -0.00001 0.00001 0.00000 32 11 C 1S 0.18935 -0.33374 -0.30771 0.34901 0.29561 33 1PX 0.08801 -0.06570 -0.11089 0.03698 -0.10972 34 1PY -0.06200 0.08577 0.00871 -0.00932 0.00957 35 1PZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 36 12 H 1S 0.10965 0.03218 -0.17483 -0.11636 -0.08733 37 13 H 1S 0.09869 0.14327 -0.06956 -0.14228 0.19345 38 14 H 1S 0.06302 -0.11363 -0.13984 0.15530 0.14327 39 15 H 1S 0.06827 -0.14942 -0.09116 0.13849 0.19992 40 16 H 1S 0.06839 -0.14991 0.09042 -0.13836 0.19990 6 7 8 9 10 O O O O O Eigenvalues -- -0.76410 -0.71656 -0.62562 -0.60217 -0.58932 1 1 C 1S 0.09117 0.23906 0.02958 0.02950 -0.18597 2 1PX 0.10723 0.08586 0.35400 0.11199 -0.14408 3 1PY 0.20432 -0.14443 -0.13923 0.30665 0.08090 4 1PZ 0.00001 -0.00001 -0.00001 0.00002 0.00000 5 2 C 1S -0.27468 -0.14267 0.00846 -0.07187 0.17402 6 1PX -0.03759 0.28513 -0.06690 -0.28392 -0.02414 7 1PY 0.20847 0.01817 -0.28316 0.09961 -0.21993 8 1PZ 0.00001 0.00000 -0.00001 0.00002 -0.00002 9 3 C 1S 0.22572 -0.19670 0.09981 0.02522 -0.21253 10 1PX -0.03495 -0.16376 -0.13639 0.17030 0.14834 11 1PY 0.30891 0.11161 -0.08543 -0.25882 0.08067 12 1PZ 0.00000 0.00001 0.00000 0.00000 -0.00003 13 4 C 1S 0.22575 0.19664 0.09983 0.02541 0.21264 14 1PX -0.03471 0.16364 -0.13644 0.17011 -0.14846 15 1PY -0.30888 0.11177 0.08538 0.25896 0.08044 16 1PZ 0.00000 0.00001 0.00000 0.00000 -0.00003 17 5 C 1S -0.27467 0.14282 0.00848 -0.07182 -0.17400 18 1PX -0.03761 -0.28507 -0.06705 -0.28392 0.02428 19 1PY -0.20846 0.01818 0.28315 -0.09982 -0.21984 20 1PZ -0.00001 0.00000 0.00001 -0.00001 -0.00002 21 6 C 1S 0.09106 -0.23909 0.02956 0.02950 0.18596 22 1PX 0.10731 -0.08584 0.35392 0.11209 0.14410 23 1PY -0.20434 -0.14432 0.13938 -0.30660 0.08107 24 1PZ -0.00001 -0.00001 0.00001 -0.00001 0.00000 25 7 H 1S -0.18711 0.16682 -0.10390 0.19970 0.19283 26 8 H 1S 0.04321 0.19639 0.26435 -0.01042 -0.20801 27 9 H 1S -0.25023 -0.07867 0.18658 -0.09032 0.24460 28 10 C 1S -0.17152 0.25640 -0.08903 0.03332 0.03289 29 1PX 0.05831 -0.21604 0.26037 0.18540 -0.26365 30 1PY 0.17957 -0.06777 0.09419 -0.29065 -0.24924 31 1PZ 0.00000 0.00001 -0.00001 0.00000 0.00000 32 11 C 1S -0.17168 -0.25638 -0.08895 0.03330 -0.03291 33 1PX 0.05847 0.21598 0.26034 0.18531 0.26370 34 1PY -0.17945 -0.06765 -0.09400 0.29045 -0.24922 35 1PZ 0.00000 0.00001 0.00001 0.00000 0.00000 36 12 H 1S -0.25020 0.07882 0.18661 -0.09037 -0.24453 37 13 H 1S 0.04314 -0.19639 0.26434 -0.01045 0.20808 38 14 H 1S -0.18713 -0.16682 -0.10385 0.19949 -0.19291 39 15 H 1S -0.07735 -0.21236 -0.18376 -0.17946 -0.11024 40 16 H 1S -0.07723 0.21242 -0.18384 -0.17948 0.11034 11 12 13 14 15 O O O O O Eigenvalues -- -0.52461 -0.52047 -0.50331 -0.48947 -0.48382 1 1 C 1S 0.02976 0.05115 -0.06319 0.00000 0.01586 2 1PX -0.30951 -0.28022 -0.13703 0.00001 0.01274 3 1PY 0.02597 0.07364 0.01599 -0.00002 0.39486 4 1PZ 0.00001 0.00001 0.00005 0.35649 0.00002 5 2 C 1S 0.06598 -0.02593 0.07046 -0.00001 0.07022 6 1PX 0.03301 0.20804 0.10475 0.00001 -0.19892 7 1PY 0.45477 0.05467 -0.10572 -0.00002 -0.16503 8 1PZ 0.00003 0.00001 0.00004 0.36474 0.00000 9 3 C 1S 0.04427 -0.05555 0.00964 -0.00002 -0.06542 10 1PX 0.17392 -0.31504 -0.15120 0.00003 0.01670 11 1PY 0.01932 -0.23689 0.04274 0.00000 -0.17664 12 1PZ 0.00000 0.00003 0.00008 0.41202 0.00000 13 4 C 1S -0.04429 -0.05546 -0.00965 0.00002 -0.06544 14 1PX -0.17406 -0.31509 0.15130 -0.00002 0.01674 15 1PY 0.01942 0.23676 0.04277 0.00000 0.17666 16 1PZ 0.00000 -0.00002 0.00008 0.41179 0.00001 17 5 C 1S -0.06599 -0.02592 -0.07044 0.00001 0.07019 18 1PX -0.03318 0.20804 -0.10476 -0.00001 -0.19907 19 1PY 0.45474 -0.05484 -0.10576 -0.00002 0.16483 20 1PZ 0.00002 0.00000 0.00004 0.36461 0.00001 21 6 C 1S -0.02974 0.05120 0.06317 0.00000 0.01589 22 1PX 0.30940 -0.28028 0.13710 0.00000 0.01299 23 1PY 0.02603 -0.07378 0.01610 -0.00001 -0.39485 24 1PZ 0.00001 -0.00001 0.00005 0.35643 -0.00002 25 7 H 1S 0.02586 -0.08291 -0.30730 0.00006 -0.23318 26 8 H 1S -0.19285 -0.18430 -0.13429 0.00000 -0.12228 27 9 H 1S -0.29604 -0.06032 0.10473 0.00000 0.16433 28 10 C 1S 0.02316 0.02342 0.03969 0.00000 -0.02881 29 1PX -0.14686 0.33696 -0.17546 0.00005 -0.13735 30 1PY -0.02935 0.12025 0.45618 -0.00009 0.29362 31 1PZ 0.00001 0.00000 0.00006 0.26524 0.00001 32 11 C 1S -0.02313 0.02347 -0.03969 0.00000 -0.02881 33 1PX 0.14703 0.33708 0.17525 -0.00006 -0.13721 34 1PY -0.02935 -0.11998 0.45661 -0.00008 -0.29351 35 1PZ 0.00001 0.00001 0.00005 0.26496 0.00000 36 12 H 1S 0.29603 -0.06051 -0.10473 0.00000 0.16424 37 13 H 1S 0.19276 -0.18433 0.13434 0.00000 -0.12222 38 14 H 1S -0.02592 -0.08283 0.30754 -0.00006 -0.23304 39 15 H 1S -0.09667 -0.18702 -0.24688 0.00006 0.18450 40 16 H 1S 0.09661 -0.18699 0.24673 -0.00005 0.18453 16 17 18 19 20 O O O O O Eigenvalues -- -0.44509 -0.42333 -0.39634 -0.39490 -0.31569 1 1 C 1S -0.02578 -0.01983 0.00000 0.00000 0.00000 2 1PX -0.29227 0.06105 0.00000 0.00000 0.00000 3 1PY -0.00824 -0.28101 -0.00002 0.00001 -0.00002 4 1PZ -0.00004 0.00001 0.44127 0.26731 0.32254 5 2 C 1S -0.02343 0.02984 -0.00001 0.00000 0.00000 6 1PX 0.34207 -0.11538 0.00002 0.00002 0.00001 7 1PY -0.05002 0.29129 -0.00001 -0.00005 -0.00001 8 1PZ -0.00004 0.00006 0.21986 0.43315 0.36630 9 3 C 1S -0.06394 -0.02311 0.00000 0.00000 0.00000 10 1PX -0.29206 0.12209 -0.00003 0.00001 -0.00001 11 1PY 0.01275 -0.37170 -0.00001 0.00005 0.00000 12 1PZ 0.00000 0.00003 -0.36495 0.34466 -0.23230 13 4 C 1S 0.06393 -0.02312 0.00000 0.00001 0.00000 14 1PX 0.29208 0.12186 0.00003 0.00001 -0.00001 15 1PY 0.01298 0.37179 0.00000 -0.00005 0.00000 16 1PZ -0.00001 -0.00004 -0.35543 -0.35457 0.23255 17 5 C 1S 0.02341 0.02983 0.00001 0.00000 0.00000 18 1PX -0.34201 -0.11519 -0.00002 0.00002 0.00001 19 1PY -0.05028 -0.29139 -0.00001 0.00005 0.00001 20 1PZ -0.00004 -0.00006 0.23126 -0.42727 -0.36631 21 6 C 1S 0.02578 -0.01981 0.00000 0.00000 0.00000 22 1PX 0.29226 0.06084 0.00000 0.00000 0.00000 23 1PY -0.00796 0.28104 -0.00002 -0.00001 0.00002 24 1PZ -0.00004 -0.00001 0.44816 -0.25551 -0.32268 25 7 H 1S 0.07534 -0.16736 0.00000 0.00001 0.00000 26 8 H 1S -0.23244 0.14934 -0.00001 -0.00001 0.00000 27 9 H 1S 0.02508 -0.24155 0.00000 0.00003 0.00000 28 10 C 1S 0.03688 0.02483 -0.00001 0.00001 -0.00002 29 1PX 0.30514 -0.02258 0.00000 0.00001 -0.00002 30 1PY -0.06929 0.20290 0.00001 -0.00002 0.00000 31 1PZ -0.00002 0.00004 -0.35345 0.34776 -0.45565 32 11 C 1S -0.03688 0.02484 0.00000 0.00000 -0.00001 33 1PX -0.30511 -0.02234 0.00001 0.00001 -0.00002 34 1PY -0.06948 -0.20282 0.00001 0.00002 0.00000 35 1PZ -0.00003 -0.00004 -0.34375 -0.35726 0.45588 36 12 H 1S -0.02519 -0.24158 0.00000 0.00003 0.00000 37 13 H 1S 0.23248 0.14930 0.00001 -0.00001 0.00000 38 14 H 1S -0.07535 -0.16726 0.00000 0.00001 0.00000 39 15 H 1S 0.21124 0.11541 0.00000 -0.00001 0.00000 40 16 H 1S -0.21123 0.11552 0.00000 -0.00001 0.00000 21 22 23 24 25 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1PX 0.00000 0.00000 0.00000 1.07586 30 1PY 0.00000 0.00000 0.00000 0.00000 1.11879 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.04766 32 11 C 1S 0.00000 1.12379 33 1PX 0.00000 0.00000 1.07572 34 1PY 0.00000 0.00000 0.00000 1.11881 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.04766 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84926 37 13 H 1S 0.00000 0.85387 38 14 H 1S 0.00000 0.00000 0.84361 39 15 H 1S 0.00000 0.00000 0.00000 0.84181 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84179 Gross orbital populations: 1 1 1 C 1S 1.10715 2 1PX 1.04554 3 1PY 0.99084 4 1PZ 0.99460 5 2 C 1S 1.11381 6 1PX 0.97899 7 1PY 1.07029 8 1PZ 1.00633 9 3 C 1S 1.08952 10 1PX 0.94796 11 1PY 0.94903 12 1PZ 0.95141 13 4 C 1S 1.08960 14 1PX 0.94791 15 1PY 0.94900 16 1PZ 0.95141 17 5 C 1S 1.11382 18 1PX 0.97898 19 1PY 1.07029 20 1PZ 1.00632 21 6 C 1S 1.10716 22 1PX 1.04550 23 1PY 0.99087 24 1PZ 0.99460 25 7 H 1S 0.84359 26 8 H 1S 0.85387 27 9 H 1S 0.84925 28 10 C 1S 1.12372 29 1PX 1.07586 30 1PY 1.11879 31 1PZ 1.04766 32 11 C 1S 1.12379 33 1PX 1.07572 34 1PY 1.11881 35 1PZ 1.04766 36 12 H 1S 0.84926 37 13 H 1S 0.85387 38 14 H 1S 0.84361 39 15 H 1S 0.84181 40 16 H 1S 0.84179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138130 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937923 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937922 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169418 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138133 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843594 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853870 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849254 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366027 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.365982 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849256 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 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 0.853868 0.000000 0.000000 0.000000 14 H 0.000000 0.843609 0.000000 0.000000 15 H 0.000000 0.000000 0.841808 0.000000 16 H 0.000000 0.000000 0.000000 0.841786 Mulliken charges: 1 1 C -0.138130 2 C -0.169421 3 C 0.062077 4 C 0.062078 5 C -0.169418 6 C -0.138133 7 H 0.156406 8 H 0.146130 9 H 0.150746 10 C -0.366027 11 C -0.365982 12 H 0.150744 13 H 0.146132 14 H 0.156391 15 H 0.158192 16 H 0.158214 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008000 2 C -0.018675 3 C 0.062077 4 C 0.062078 5 C -0.018674 6 C 0.007999 10 C -0.051407 11 C -0.051399 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2464 Y= 0.0000 Z= 0.0000 Tot= 0.2464 N-N= 1.866640243658D+02 E-N=-3.231261395104D+02 KE=-2.480784112905D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086282 -1.081290 2 O -1.009388 -1.000105 3 O -0.986837 -0.982639 4 O -0.899497 -0.888536 5 O -0.832943 -0.832226 6 O -0.764104 -0.752311 7 O -0.716565 -0.712479 8 O -0.625619 -0.604281 9 O -0.602173 -0.556582 10 O -0.589322 -0.589818 11 O -0.524608 -0.505935 12 O -0.520466 -0.476472 13 O -0.503314 -0.506216 14 O -0.489467 -0.472673 15 O -0.483817 -0.468032 16 O -0.445088 -0.422630 17 O -0.423328 -0.419211 18 O -0.396338 -0.399891 19 O -0.394896 -0.395000 20 O -0.315693 -0.337593 21 V -0.025026 -0.291021 22 V 0.041993 -0.252206 23 V 0.042283 -0.247892 24 V 0.098296 -0.215651 25 V 0.143743 -0.196655 26 V 0.146435 -0.192318 27 V 0.157599 -0.207713 28 V 0.171054 -0.177299 29 V 0.192481 -0.180370 30 V 0.200467 -0.188847 31 V 0.201351 -0.206631 32 V 0.214869 -0.188837 33 V 0.217905 -0.200737 34 V 0.220554 -0.217506 35 V 0.222258 -0.214278 36 V 0.225183 -0.215815 37 V 0.227154 -0.182078 38 V 0.230281 -0.198164 39 V 0.231200 -0.221365 40 V 0.242837 -0.220066 Total kinetic energy from orbitals=-2.480784112905D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C8H8|JHT114|06-Feb-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-4.1427073777,-0.4424218757,0.000322 544|C,-2.7959482735,-0.4493257501,0.0001866137|C,-2.0050870477,0.79385 75872,0.000247574|C,-2.7572715881,2.0770717981,0.0005727699|C,-4.22841 4604,1.9941731082,0.0006672857|C,-4.8802209655,0.8156193462,0.00055218 79|H,-0.1062880708,-0.1864822035,-0.00015104|H,-4.7246603978,-1.362502 4844,0.0002662554|H,-2.2308823569,-1.3815300834,0.0000148043|C,-0.6627 163701,0.7385338092,0.0000213653|C,-2.1496146146,3.2756986918,0.000774 0405|H,-4.7658801104,2.9425663346,0.000844196|H,-5.9673333593,0.757220 8101,0.0006293151|H,-2.6848187894,4.2131855017,0.0009727733|H,-1.07714 31264,3.4033853999,0.0006954763|H,-0.0274075677,1.6119104801,0.0001016 387||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872907|RMSD=6.100e-009|R MSF=6.939e-005|Dipole=-0.0836123,-0.049047,0.0000202|PG=C01 [X(C8H8)]| |@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 17:29:45 2018. 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:\Y3T1\Computational - Transition State\Exercise 2\xylylene_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.1427073777,-0.4424218757,0.000322544 C,0,-2.7959482735,-0.4493257501,0.0001866137 C,0,-2.0050870477,0.7938575872,0.000247574 C,0,-2.7572715881,2.0770717981,0.0005727699 C,0,-4.228414604,1.9941731082,0.0006672857 C,0,-4.8802209655,0.8156193462,0.0005521879 H,0,-0.1062880708,-0.1864822035,-0.00015104 H,0,-4.7246603978,-1.3625024844,0.0002662554 H,0,-2.2308823569,-1.3815300834,0.0000148043 C,0,-0.6627163701,0.7385338092,0.0000213653 C,0,-2.1496146146,3.2756986918,0.0007740405 H,0,-4.7658801104,2.9425663346,0.000844196 H,0,-5.9673333593,0.7572208101,0.0006293151 H,0,-2.6848187894,4.2131855017,0.0009727733 H,0,-1.0771431264,3.4033853999,0.0006954763 H,0,-0.0274075677,1.6119104801,0.0001016387 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4583 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4874 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3435 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4735 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3439 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.08 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6742 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0197 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.306 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1691 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.5163 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3146 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1595 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1028 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7377 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1525 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7391 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1084 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1703 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.3155 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.5142 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6744 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3056 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 122.02 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.3884 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 123.6727 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 112.9389 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.3951 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 123.6728 calculate D2E/DX2 analytically ! ! A24 A(14,11,15) 112.9321 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0006 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9993 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0017 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9985 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.9983 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0014 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0045 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -179.9958 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.996 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 0.0036 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0061 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.9941 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.9943 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.0056 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.0037 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -179.9968 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 179.9959 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) 0.0029 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0041 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -179.9964 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -179.996 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 0.0035 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 179.9976 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 0.0014 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) -0.0022 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,15) -179.9985 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0002 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) 179.9996 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) -179.9997 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) 0.0001 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 -4.142707 -0.442422 0.000323 2 6 0 -2.795948 -0.449326 0.000187 3 6 0 -2.005087 0.793858 0.000248 4 6 0 -2.757272 2.077072 0.000573 5 6 0 -4.228415 1.994173 0.000667 6 6 0 -4.880221 0.815619 0.000552 7 1 0 -0.106288 -0.186482 -0.000151 8 1 0 -4.724660 -1.362502 0.000266 9 1 0 -2.230882 -1.381530 0.000015 10 6 0 -0.662716 0.738534 0.000021 11 6 0 -2.149615 3.275699 0.000774 12 1 0 -4.765880 2.942566 0.000844 13 1 0 -5.967333 0.757221 0.000629 14 1 0 -2.684819 4.213186 0.000973 15 1 0 -1.077143 3.403385 0.000695 16 1 0 -0.027408 1.611910 0.000102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346777 0.000000 3 C 2.469374 1.473420 0.000000 4 C 2.875288 2.526694 1.487421 0.000000 5 C 2.438102 2.832428 2.526647 1.473477 0.000000 6 C 1.458285 2.438089 2.875216 2.469449 1.346789 7 H 4.044525 2.702473 2.136938 3.485885 4.663388 8 H 1.088677 2.133969 3.470730 3.962485 3.393159 9 H 2.130023 1.090094 2.187075 3.498430 3.922436 10 C 3.674914 2.441657 1.343510 2.485728 3.780322 11 C 4.218630 3.780682 2.486046 1.343858 2.442072 12 H 3.441873 3.922444 3.498418 2.187142 1.090100 13 H 2.183667 3.393146 3.962416 3.470807 2.133984 14 H 4.878537 4.663835 3.486236 2.137342 2.703092 15 H 4.918121 4.218729 2.769606 2.140547 3.452013 16 H 4.599562 3.451596 2.140193 2.769212 4.218363 6 7 8 9 10 6 C 0.000000 7 H 4.877975 0.000000 8 H 2.183670 4.765751 0.000000 9 H 3.441869 2.437630 2.493851 0.000000 10 C 4.218209 1.079475 4.573155 2.637009 0.000000 11 C 3.675351 4.020184 5.305070 4.657938 2.940761 12 H 2.130018 5.612731 4.305266 5.012387 4.657651 13 H 1.088680 5.936533 2.457125 4.305267 5.304650 14 H 4.045151 5.099598 5.937108 5.613101 4.020212 15 H 4.599993 3.718832 6.001506 4.922045 2.696884 16 H 4.917711 1.800122 5.559795 3.716986 1.080002 11 12 13 14 15 11 C 0.000000 12 H 2.637389 0.000000 13 H 4.573588 2.493837 0.000000 14 H 1.079502 2.438296 4.766403 0.000000 15 H 1.080046 3.717410 5.560229 1.800110 0.000000 16 H 2.696656 4.921765 6.001101 3.718665 2.076374 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 1.849178 -0.728724 -0.000034 2 6 0 0.691003 -1.416064 -0.000051 3 6 0 -0.620149 -0.743868 0.000012 4 6 0 -0.620575 0.743553 -0.000008 5 6 0 0.690325 1.416364 0.000048 6 6 0 1.848834 0.729561 0.000035 7 1 0 -1.761991 -2.550163 0.000030 8 1 0 2.816661 -1.227918 -0.000070 9 1 0 0.675240 -2.506044 -0.000102 10 6 0 -1.750042 -1.470754 0.000078 11 6 0 -1.751158 1.470007 -0.000073 12 1 0 0.674090 2.506343 0.000094 13 1 0 2.816086 1.229207 0.000070 14 1 0 -1.763825 2.549435 -0.000051 15 1 0 -2.740838 1.037534 -0.000093 16 1 0 -2.739918 -1.038839 0.000076 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2181897 2.3554763 1.3600330 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.494440890132 -1.377088236721 -0.000064391222 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 1.305805950241 -2.675973247775 -0.000095815753 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 -1.171911791710 -1.405707051146 0.000023431403 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.172717260976 1.405110639174 -0.000015942782 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.304525062383 2.676539244587 0.000091093760 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.493789371252 1.378670256925 0.000065536671 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.329680646995 -4.819109294444 0.000056040500 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 5.322718040187 -2.320428973872 -0.000132248896 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.276018037962 -4.735736557429 -0.000192929670 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 -3.307099440842 -2.779321440001 0.000147866813 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 -3.309209313509 2.777910209347 -0.000137353022 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 1.273845786533 4.736302018896 0.000177946386 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 5.321632033057 2.322864139211 0.000131793161 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 -3.333147004131 4.817733333822 -0.000095749758 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -5.179433273702 1.960655106962 -0.000175354985 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -5.177693774743 -1.963122019489 0.000143948055 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 186.6640243658 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:\Y3T1\Computational - Transition State\Exercise 2\xylylene_pm6.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=898175. 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) = 0.872906725047E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -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=5.00D-07 Max=2.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.97D-08 Max=3.32D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=8.58D-09 Max=6.71D-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 -- -1.08628 -1.00939 -0.98684 -0.89950 -0.83294 Alpha occ. eigenvalues -- -0.76410 -0.71656 -0.62562 -0.60217 -0.58932 Alpha occ. eigenvalues -- -0.52461 -0.52047 -0.50331 -0.48947 -0.48382 Alpha occ. eigenvalues -- -0.44509 -0.42333 -0.39634 -0.39490 -0.31569 Alpha virt. eigenvalues -- -0.02503 0.04199 0.04228 0.09830 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15760 0.17105 0.19248 0.20047 Alpha virt. eigenvalues -- 0.20135 0.21487 0.21791 0.22055 0.22226 Alpha virt. eigenvalues -- 0.22518 0.22715 0.23028 0.23120 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08628 -1.00939 -0.98684 -0.89950 -0.83294 1 1 C 1S 0.33427 0.36938 0.17412 0.28906 0.28448 2 1PX -0.11564 -0.02828 -0.08436 -0.07219 0.19071 3 1PY 0.04667 0.06082 -0.11952 -0.18983 0.12394 4 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 5 2 C 1S 0.35025 0.13658 0.37827 0.28294 -0.21153 6 1PX -0.00355 0.17991 -0.03872 0.19285 0.15752 7 1PY 0.11790 0.05540 0.00097 0.01410 -0.01195 8 1PZ 0.00001 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.39223 -0.30147 0.30343 -0.14459 -0.16615 10 1PX 0.05111 0.18280 0.00319 0.16516 -0.24530 11 1PY 0.04415 -0.01596 -0.20416 0.09615 -0.06976 12 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 13 4 C 1S 0.39187 -0.30003 -0.30516 0.14498 -0.16610 14 1PX 0.05120 0.18263 -0.00239 -0.16523 -0.24533 15 1PY -0.04436 0.01702 -0.20394 0.09597 0.06966 16 1PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 17 5 C 1S 0.34999 0.13799 -0.37803 -0.28288 -0.21155 18 1PX -0.00340 0.17963 0.03951 -0.19303 0.15746 19 1PY -0.11790 -0.05531 0.00089 0.01399 0.01201 20 1PZ -0.00001 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.33419 0.36993 -0.17282 -0.28931 0.28442 22 1PX -0.11556 -0.02855 0.08444 0.07220 0.19077 23 1PY -0.04678 -0.06045 -0.11970 -0.18973 -0.12389 24 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 25 7 H 1S 0.06319 -0.11432 0.13933 -0.15521 0.14319 26 8 H 1S 0.09871 0.14306 0.07011 0.14214 0.19349 27 9 H 1S 0.10978 0.03152 0.17487 0.11638 -0.08731 28 10 C 1S 0.18977 -0.33534 0.30612 -0.34875 0.29548 29 1PX 0.08815 -0.06618 0.11057 -0.03690 -0.10978 30 1PY 0.06210 -0.08591 0.00830 -0.00926 -0.00962 31 1PZ -0.00001 0.00001 -0.00001 0.00001 0.00000 32 11 C 1S 0.18935 -0.33374 -0.30771 0.34901 0.29561 33 1PX 0.08801 -0.06570 -0.11089 0.03698 -0.10972 34 1PY -0.06200 0.08577 0.00871 -0.00932 0.00957 35 1PZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 36 12 H 1S 0.10965 0.03218 -0.17483 -0.11636 -0.08733 37 13 H 1S 0.09869 0.14327 -0.06956 -0.14228 0.19345 38 14 H 1S 0.06302 -0.11363 -0.13984 0.15530 0.14327 39 15 H 1S 0.06827 -0.14942 -0.09116 0.13849 0.19992 40 16 H 1S 0.06839 -0.14991 0.09042 -0.13836 0.19990 6 7 8 9 10 O O O O O Eigenvalues -- -0.76410 -0.71656 -0.62562 -0.60217 -0.58932 1 1 C 1S 0.09117 0.23906 0.02958 0.02950 -0.18597 2 1PX 0.10723 0.08586 0.35400 0.11199 -0.14408 3 1PY 0.20432 -0.14443 -0.13923 0.30665 0.08090 4 1PZ 0.00001 -0.00001 -0.00001 0.00002 0.00000 5 2 C 1S -0.27468 -0.14267 0.00846 -0.07187 0.17402 6 1PX -0.03759 0.28513 -0.06690 -0.28392 -0.02414 7 1PY 0.20847 0.01817 -0.28316 0.09961 -0.21993 8 1PZ 0.00001 0.00000 -0.00001 0.00002 -0.00002 9 3 C 1S 0.22572 -0.19670 0.09981 0.02522 -0.21253 10 1PX -0.03495 -0.16376 -0.13639 0.17030 0.14834 11 1PY 0.30891 0.11161 -0.08543 -0.25882 0.08067 12 1PZ 0.00000 0.00001 0.00000 0.00000 -0.00003 13 4 C 1S 0.22575 0.19664 0.09983 0.02541 0.21264 14 1PX -0.03471 0.16364 -0.13644 0.17011 -0.14846 15 1PY -0.30888 0.11177 0.08538 0.25896 0.08044 16 1PZ 0.00000 0.00001 0.00000 0.00000 -0.00003 17 5 C 1S -0.27467 0.14282 0.00848 -0.07182 -0.17400 18 1PX -0.03761 -0.28507 -0.06705 -0.28392 0.02428 19 1PY -0.20846 0.01818 0.28315 -0.09982 -0.21984 20 1PZ -0.00001 0.00000 0.00001 -0.00001 -0.00002 21 6 C 1S 0.09106 -0.23909 0.02956 0.02950 0.18596 22 1PX 0.10731 -0.08584 0.35392 0.11209 0.14410 23 1PY -0.20434 -0.14432 0.13938 -0.30660 0.08107 24 1PZ -0.00001 -0.00001 0.00001 -0.00001 0.00000 25 7 H 1S -0.18711 0.16682 -0.10390 0.19970 0.19283 26 8 H 1S 0.04321 0.19639 0.26435 -0.01042 -0.20801 27 9 H 1S -0.25023 -0.07867 0.18658 -0.09032 0.24460 28 10 C 1S -0.17152 0.25640 -0.08903 0.03332 0.03289 29 1PX 0.05831 -0.21604 0.26037 0.18540 -0.26365 30 1PY 0.17957 -0.06777 0.09419 -0.29065 -0.24924 31 1PZ 0.00000 0.00001 -0.00001 0.00000 0.00000 32 11 C 1S -0.17168 -0.25638 -0.08895 0.03330 -0.03291 33 1PX 0.05847 0.21598 0.26034 0.18531 0.26370 34 1PY -0.17945 -0.06765 -0.09400 0.29045 -0.24922 35 1PZ 0.00000 0.00001 0.00001 0.00000 0.00000 36 12 H 1S -0.25020 0.07882 0.18661 -0.09037 -0.24453 37 13 H 1S 0.04314 -0.19639 0.26434 -0.01045 0.20808 38 14 H 1S -0.18713 -0.16682 -0.10385 0.19949 -0.19291 39 15 H 1S -0.07735 -0.21236 -0.18376 -0.17946 -0.11024 40 16 H 1S -0.07723 0.21242 -0.18384 -0.17948 0.11034 11 12 13 14 15 O O O O O Eigenvalues -- -0.52461 -0.52047 -0.50331 -0.48947 -0.48382 1 1 C 1S 0.02976 0.05115 -0.06319 0.00000 0.01586 2 1PX -0.30951 -0.28022 -0.13703 0.00001 0.01274 3 1PY 0.02597 0.07364 0.01599 -0.00002 0.39486 4 1PZ 0.00001 0.00001 0.00005 0.35649 0.00002 5 2 C 1S 0.06598 -0.02593 0.07046 -0.00001 0.07022 6 1PX 0.03301 0.20804 0.10475 0.00001 -0.19892 7 1PY 0.45477 0.05467 -0.10572 -0.00002 -0.16503 8 1PZ 0.00003 0.00001 0.00004 0.36474 0.00000 9 3 C 1S 0.04427 -0.05555 0.00964 -0.00002 -0.06542 10 1PX 0.17392 -0.31504 -0.15120 0.00003 0.01670 11 1PY 0.01932 -0.23689 0.04274 0.00000 -0.17664 12 1PZ 0.00000 0.00003 0.00008 0.41202 0.00000 13 4 C 1S -0.04429 -0.05546 -0.00965 0.00002 -0.06544 14 1PX -0.17406 -0.31509 0.15130 -0.00002 0.01674 15 1PY 0.01942 0.23676 0.04277 0.00000 0.17666 16 1PZ 0.00000 -0.00002 0.00008 0.41179 0.00001 17 5 C 1S -0.06599 -0.02592 -0.07044 0.00001 0.07019 18 1PX -0.03318 0.20804 -0.10476 -0.00001 -0.19907 19 1PY 0.45474 -0.05484 -0.10576 -0.00002 0.16483 20 1PZ 0.00002 0.00000 0.00004 0.36461 0.00001 21 6 C 1S -0.02974 0.05120 0.06317 0.00000 0.01589 22 1PX 0.30940 -0.28028 0.13710 0.00000 0.01299 23 1PY 0.02603 -0.07378 0.01610 -0.00001 -0.39485 24 1PZ 0.00001 -0.00001 0.00005 0.35643 -0.00002 25 7 H 1S 0.02586 -0.08291 -0.30730 0.00006 -0.23318 26 8 H 1S -0.19285 -0.18430 -0.13429 0.00000 -0.12228 27 9 H 1S -0.29604 -0.06032 0.10473 0.00000 0.16433 28 10 C 1S 0.02316 0.02342 0.03969 0.00000 -0.02881 29 1PX -0.14686 0.33696 -0.17546 0.00005 -0.13735 30 1PY -0.02935 0.12025 0.45618 -0.00009 0.29362 31 1PZ 0.00001 0.00000 0.00006 0.26524 0.00001 32 11 C 1S -0.02313 0.02347 -0.03969 0.00000 -0.02881 33 1PX 0.14703 0.33708 0.17525 -0.00006 -0.13721 34 1PY -0.02935 -0.11998 0.45661 -0.00008 -0.29351 35 1PZ 0.00001 0.00001 0.00005 0.26496 0.00000 36 12 H 1S 0.29603 -0.06051 -0.10473 0.00000 0.16424 37 13 H 1S 0.19276 -0.18433 0.13434 0.00000 -0.12222 38 14 H 1S -0.02592 -0.08283 0.30754 -0.00006 -0.23304 39 15 H 1S -0.09667 -0.18702 -0.24688 0.00006 0.18450 40 16 H 1S 0.09661 -0.18699 0.24673 -0.00005 0.18453 16 17 18 19 20 O O O O O Eigenvalues -- -0.44509 -0.42333 -0.39634 -0.39490 -0.31569 1 1 C 1S -0.02578 -0.01983 0.00000 0.00000 0.00000 2 1PX -0.29227 0.06105 0.00000 0.00000 0.00000 3 1PY -0.00824 -0.28101 -0.00002 0.00001 -0.00002 4 1PZ -0.00004 0.00001 0.44127 0.26731 0.32254 5 2 C 1S -0.02343 0.02984 -0.00001 0.00000 0.00000 6 1PX 0.34207 -0.11538 0.00002 0.00002 0.00001 7 1PY -0.05002 0.29129 -0.00001 -0.00005 -0.00001 8 1PZ -0.00004 0.00006 0.21986 0.43315 0.36630 9 3 C 1S -0.06394 -0.02311 0.00000 0.00000 0.00000 10 1PX -0.29206 0.12209 -0.00003 0.00001 -0.00001 11 1PY 0.01275 -0.37170 -0.00001 0.00005 0.00000 12 1PZ 0.00000 0.00003 -0.36496 0.34466 -0.23230 13 4 C 1S 0.06393 -0.02312 0.00000 0.00001 0.00000 14 1PX 0.29208 0.12186 0.00003 0.00001 -0.00001 15 1PY 0.01298 0.37179 0.00000 -0.00005 0.00000 16 1PZ -0.00001 -0.00004 -0.35543 -0.35457 0.23255 17 5 C 1S 0.02341 0.02983 0.00001 0.00000 0.00000 18 1PX -0.34201 -0.11519 -0.00002 0.00002 0.00001 19 1PY -0.05028 -0.29139 -0.00001 0.00005 0.00001 20 1PZ -0.00004 -0.00006 0.23126 -0.42727 -0.36631 21 6 C 1S 0.02578 -0.01981 0.00000 0.00000 0.00000 22 1PX 0.29226 0.06084 0.00000 0.00000 0.00000 23 1PY -0.00796 0.28104 -0.00002 -0.00001 0.00002 24 1PZ -0.00004 -0.00001 0.44816 -0.25551 -0.32268 25 7 H 1S 0.07534 -0.16736 0.00000 0.00001 0.00000 26 8 H 1S -0.23244 0.14934 -0.00001 -0.00001 0.00000 27 9 H 1S 0.02508 -0.24155 0.00000 0.00003 0.00000 28 10 C 1S 0.03688 0.02483 -0.00001 0.00001 -0.00002 29 1PX 0.30514 -0.02258 0.00000 0.00001 -0.00002 30 1PY -0.06929 0.20290 0.00001 -0.00002 0.00000 31 1PZ -0.00002 0.00004 -0.35345 0.34776 -0.45565 32 11 C 1S -0.03688 0.02484 0.00000 0.00000 -0.00001 33 1PX -0.30511 -0.02234 0.00001 0.00001 -0.00002 34 1PY -0.06948 -0.20282 0.00001 0.00002 0.00000 35 1PZ -0.00003 -0.00004 -0.34375 -0.35726 0.45588 36 12 H 1S -0.02519 -0.24158 0.00000 0.00003 0.00000 37 13 H 1S 0.23248 0.14930 0.00001 -0.00001 0.00000 38 14 H 1S -0.07535 -0.16726 0.00000 0.00001 0.00000 39 15 H 1S 0.21124 0.11541 0.00000 -0.00001 0.00000 40 16 H 1S -0.21123 0.11552 0.00000 -0.00001 0.00000 21 22 23 24 25 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25 21 6 C 1S 1.10716 22 1PX 0.00000 1.04550 23 1PY 0.00000 0.00000 0.99087 24 1PZ 0.00000 0.00000 0.00000 0.99460 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84359 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85387 27 9 H 1S 0.00000 0.84925 28 10 C 1S 0.00000 0.00000 1.12372 29 1PX 0.00000 0.00000 0.00000 1.07586 30 1PY 0.00000 0.00000 0.00000 0.00000 1.11879 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.04766 32 11 C 1S 0.00000 1.12379 33 1PX 0.00000 0.00000 1.07572 34 1PY 0.00000 0.00000 0.00000 1.11881 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.04766 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84926 37 13 H 1S 0.00000 0.85387 38 14 H 1S 0.00000 0.00000 0.84361 39 15 H 1S 0.00000 0.00000 0.00000 0.84181 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84179 Gross orbital populations: 1 1 1 C 1S 1.10715 2 1PX 1.04554 3 1PY 0.99084 4 1PZ 0.99460 5 2 C 1S 1.11381 6 1PX 0.97899 7 1PY 1.07029 8 1PZ 1.00633 9 3 C 1S 1.08952 10 1PX 0.94796 11 1PY 0.94903 12 1PZ 0.95141 13 4 C 1S 1.08960 14 1PX 0.94791 15 1PY 0.94900 16 1PZ 0.95141 17 5 C 1S 1.11382 18 1PX 0.97898 19 1PY 1.07029 20 1PZ 1.00632 21 6 C 1S 1.10716 22 1PX 1.04550 23 1PY 0.99087 24 1PZ 0.99460 25 7 H 1S 0.84359 26 8 H 1S 0.85387 27 9 H 1S 0.84925 28 10 C 1S 1.12372 29 1PX 1.07586 30 1PY 1.11879 31 1PZ 1.04766 32 11 C 1S 1.12379 33 1PX 1.07572 34 1PY 1.11881 35 1PZ 1.04766 36 12 H 1S 0.84926 37 13 H 1S 0.85387 38 14 H 1S 0.84361 39 15 H 1S 0.84181 40 16 H 1S 0.84179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138130 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937923 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937922 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169418 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138133 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843594 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853870 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849254 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366027 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.365982 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849256 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 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 0.853868 0.000000 0.000000 0.000000 14 H 0.000000 0.843609 0.000000 0.000000 15 H 0.000000 0.000000 0.841808 0.000000 16 H 0.000000 0.000000 0.000000 0.841786 Mulliken charges: 1 1 C -0.138130 2 C -0.169421 3 C 0.062077 4 C 0.062078 5 C -0.169418 6 C -0.138133 7 H 0.156406 8 H 0.146130 9 H 0.150746 10 C -0.366027 11 C -0.365982 12 H 0.150744 13 H 0.146132 14 H 0.156391 15 H 0.158192 16 H 0.158214 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008000 2 C -0.018675 3 C 0.062077 4 C 0.062078 5 C -0.018674 6 C 0.007999 10 C -0.051406 11 C -0.051399 APT charges: 1 1 C -0.153121 2 C -0.193713 3 C 0.072270 4 C 0.072168 5 C -0.193688 6 C -0.153159 7 H 0.221147 8 H 0.178374 9 H 0.172887 10 C -0.463334 11 C -0.463280 12 H 0.172869 13 H 0.178378 14 H 0.221143 15 H 0.165506 16 H 0.165507 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025253 2 C -0.020826 3 C 0.072270 4 C 0.072168 5 C -0.020819 6 C 0.025219 10 C -0.076681 11 C -0.076631 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2464 Y= 0.0000 Z= 0.0000 Tot= 0.2464 N-N= 1.866640243658D+02 E-N=-3.231261395123D+02 KE=-2.480784112993D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086282 -1.081290 2 O -1.009388 -1.000105 3 O -0.986837 -0.982639 4 O -0.899497 -0.888536 5 O -0.832943 -0.832226 6 O -0.764104 -0.752311 7 O -0.716565 -0.712479 8 O -0.625619 -0.604281 9 O -0.602173 -0.556582 10 O -0.589322 -0.589818 11 O -0.524608 -0.505935 12 O -0.520466 -0.476472 13 O -0.503314 -0.506216 14 O -0.489467 -0.472673 15 O -0.483817 -0.468032 16 O -0.445088 -0.422630 17 O -0.423328 -0.419211 18 O -0.396338 -0.399891 19 O -0.394896 -0.395000 20 O -0.315693 -0.337593 21 V -0.025026 -0.291021 22 V 0.041993 -0.252206 23 V 0.042283 -0.247892 24 V 0.098296 -0.215651 25 V 0.143743 -0.196655 26 V 0.146435 -0.192318 27 V 0.157599 -0.207713 28 V 0.171054 -0.177299 29 V 0.192481 -0.180370 30 V 0.200467 -0.188847 31 V 0.201351 -0.206631 32 V 0.214869 -0.188837 33 V 0.217905 -0.200737 34 V 0.220554 -0.217506 35 V 0.222258 -0.214278 36 V 0.225183 -0.215815 37 V 0.227154 -0.182078 38 V 0.230281 -0.198164 39 V 0.231200 -0.221365 40 V 0.242837 -0.220066 Total kinetic energy from orbitals=-2.480784112993D+01 Exact polarizability: 107.335 -0.017 101.896 0.000 -0.002 13.023 Approx polarizability: 84.786 -0.006 65.481 0.000 -0.001 8.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8989 -0.0686 -0.0031 0.0996 5.7538 6.1564 Low frequencies --- 11.8938 194.8538 337.3147 Diagonal vibrational polarizability: 2.6906344 2.6598340 10.7990107 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 -- 9.8721 194.8536 337.3146 Red. masses -- 3.1296 3.1735 2.5156 Frc consts -- 0.0002 0.0710 0.1686 IR Inten -- 0.0000 0.8189 0.0684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 -0.03 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 0.01 0.00 0.00 0.15 0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 8 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 0.01 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 -0.03 0.00 10 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 -0.23 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 0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 15 1 0.00 0.00 0.40 0.00 0.00 -0.28 0.01 -0.49 0.00 16 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 0.49 0.00 4 5 6 A A A Frequencies -- 386.4462 411.1216 419.9424 Red. masses -- 2.0943 2.2757 2.9227 Frc consts -- 0.1843 0.2266 0.3037 IR Inten -- 0.0001 9.3271 2.1006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.05 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.00 4 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 0.00 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 8 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 9 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 10 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 11 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 12 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 0.00 13 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 14 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 15 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 16 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5609 553.9579 576.6071 Red. masses -- 4.7250 6.8547 1.0733 Frc consts -- 0.6243 1.2393 0.2102 IR Inten -- 0.4034 0.8618 12.2921 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 0.01 2 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 -0.02 3 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 0.05 4 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 0.05 5 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 -0.02 6 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 0.01 7 1 -0.13 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 0.44 8 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 -0.11 9 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 -0.25 10 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.01 11 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 -0.01 12 1 -0.08 -0.11 0.00 0.04 -0.33 0.00 0.00 0.00 -0.25 13 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 -0.11 14 1 0.13 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 0.43 15 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 -0.48 16 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 -0.49 10 11 12 A A A Frequencies -- 595.1149 707.8121 805.5767 Red. masses -- 1.1188 2.6668 1.2629 Frc consts -- 0.2335 0.7872 0.4829 IR Inten -- 0.0002 0.0000 73.0349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 2 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 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 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 8 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 9 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 10 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 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 -0.46 0.00 0.00 0.43 0.00 0.00 -0.06 15 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 16 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.6086 836.6714 895.9235 Red. masses -- 5.9971 3.4520 1.5245 Frc consts -- 2.3620 1.4237 0.7210 IR Inten -- 1.9273 0.7520 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.17 0.00 -0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 0.23 0.00 -0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 0.01 0.00 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 0.01 0.00 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 -0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 0.08 7 1 -0.01 -0.06 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 8 1 0.34 -0.05 0.00 -0.14 -0.11 0.00 0.00 0.00 0.39 9 1 -0.09 0.21 0.00 -0.26 0.15 0.00 0.00 0.00 0.56 10 6 -0.15 -0.05 0.00 0.12 0.15 0.00 0.00 0.00 0.00 11 6 0.15 -0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.09 0.21 0.00 -0.26 -0.15 0.00 0.00 0.00 -0.56 13 1 -0.34 -0.05 0.00 -0.14 0.11 0.00 0.00 0.00 -0.39 14 1 0.02 -0.07 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 15 1 0.22 -0.23 0.00 0.03 0.11 0.00 0.00 0.00 0.10 16 1 -0.22 -0.23 0.00 0.03 -0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.4910 954.2390 959.0125 Red. masses -- 1.5682 1.5649 1.4495 Frc consts -- 0.8365 0.8395 0.7855 IR Inten -- 5.9318 2.6721 0.0374 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 2 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 4 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 5 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 7 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 8 1 0.08 0.05 0.00 0.08 0.17 0.00 0.00 0.00 -0.42 9 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 10 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 11 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 12 1 0.05 0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 13 1 0.08 -0.05 0.00 -0.08 0.16 0.00 0.00 0.00 -0.42 14 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 15 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 16 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.8110 1029.2854 1036.8716 Red. masses -- 1.6671 1.3926 1.3614 Frc consts -- 0.9507 0.8693 0.8623 IR Inten -- 0.0000 0.0145 187.9294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.01 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 0.02 0.00 0.00 0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 8 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 0.01 9 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 11 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.12 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 -0.05 0.00 0.00 0.48 0.00 0.00 -0.50 15 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 -0.49 16 1 0.00 0.00 0.07 0.00 0.00 -0.50 0.00 0.00 -0.48 22 23 24 A A A Frequencies -- 1099.0728 1163.5623 1194.5342 Red. masses -- 1.8791 1.4191 1.0639 Frc consts -- 1.3374 1.1320 0.8944 IR Inten -- 3.3435 16.1365 3.3861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 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 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 5 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 6 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 8 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 9 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 10 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 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 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 15 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 16 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1268.1450 1314.9455 1330.1205 Red. masses -- 1.3567 1.2506 1.1718 Frc consts -- 1.2855 1.2740 1.2215 IR Inten -- 0.0109 7.3861 33.2161 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 2 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 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 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 5 6 0.01 0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 6 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 7 1 0.14 0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 8 1 0.00 0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 9 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 10 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 11 6 0.01 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 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 -0.14 0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 15 1 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 16 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.6416 1378.1023 1414.8591 Red. masses -- 1.5140 1.7706 6.0210 Frc consts -- 1.6370 1.9813 7.1014 IR Inten -- 2.0773 4.0179 23.3598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 2 6 -0.08 0.05 0.00 -0.07 -0.01 0.00 0.19 -0.13 0.00 3 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 4 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 5 6 0.08 0.05 0.00 -0.07 0.01 0.00 0.19 0.13 0.00 6 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 7 1 -0.34 0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 8 1 0.15 0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 9 1 0.20 0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 10 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 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 0.34 0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 15 1 0.15 -0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 16 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 31 32 33 A A A Frequencies -- 1715.5084 1747.6431 1748.8446 Red. masses -- 10.1053 9.6201 9.5763 Frc consts -- 17.5221 17.3114 17.2565 IR Inten -- 0.3005 1.1430 1.0836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.00 0.07 0.01 0.00 -0.26 -0.18 0.00 2 6 0.40 0.18 0.00 -0.08 -0.02 0.00 0.22 0.13 0.00 3 6 -0.14 -0.08 0.00 0.05 0.11 0.00 0.47 0.34 0.00 4 6 -0.14 0.08 0.00 0.49 -0.35 0.00 0.00 -0.06 0.00 5 6 0.40 -0.18 0.00 0.20 -0.12 0.00 -0.12 0.04 0.00 6 6 -0.31 0.30 0.00 -0.24 0.17 0.00 0.12 -0.04 0.00 7 1 0.01 0.06 0.00 -0.04 -0.03 0.00 0.01 -0.25 0.00 8 1 -0.22 -0.05 0.00 -0.04 -0.12 0.00 -0.09 0.15 0.00 9 1 -0.04 0.17 0.00 0.06 -0.01 0.00 0.10 0.13 0.00 10 6 0.07 0.06 0.00 -0.04 -0.04 0.00 -0.41 -0.26 0.00 11 6 0.07 -0.06 0.00 -0.42 0.27 0.00 0.01 0.01 0.00 12 1 -0.04 -0.17 0.00 0.11 -0.12 0.00 0.05 0.04 0.00 13 1 -0.22 0.05 0.00 -0.09 -0.12 0.00 -0.02 0.14 0.00 14 1 0.01 -0.06 0.00 0.01 0.26 0.00 -0.04 0.00 0.00 15 1 0.03 0.01 0.00 -0.24 -0.13 0.00 0.01 0.01 0.00 16 1 0.03 -0.01 0.00 -0.02 0.01 0.00 -0.24 0.13 0.00 34 35 36 A A A Frequencies -- 1765.7733 2726.7308 2726.9781 Red. masses -- 9.7904 1.0952 1.0946 Frc consts -- 17.9854 4.7976 4.7959 IR Inten -- 0.0400 41.3486 39.0200 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.14 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.29 0.11 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.35 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.29 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.13 0.00 -0.01 -0.12 0.00 0.05 0.64 0.00 8 1 0.03 -0.20 0.00 -0.01 0.00 0.00 -0.03 0.02 0.00 9 1 0.11 -0.15 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 10 6 -0.19 -0.12 0.00 -0.01 0.01 0.00 0.05 -0.07 0.00 11 6 0.18 -0.11 0.00 -0.05 -0.07 0.00 -0.01 -0.01 0.00 12 1 -0.10 -0.15 0.00 0.00 -0.10 0.00 0.00 -0.04 0.00 13 1 -0.04 -0.20 0.00 0.03 0.01 0.00 0.02 0.01 0.00 14 1 -0.02 -0.12 0.00 -0.05 0.64 0.00 -0.01 0.13 0.00 15 1 0.09 0.04 0.00 0.68 0.25 0.00 0.13 0.05 0.00 16 1 -0.10 0.05 0.00 0.14 -0.05 0.00 -0.68 0.25 0.00 37 38 39 A A A Frequencies -- 2744.8456 2748.4299 2755.5087 Red. masses -- 1.0701 1.0693 1.0733 Frc consts -- 4.7500 4.7590 4.8016 IR Inten -- 98.4133 38.1538 96.3557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.05 0.00 0.00 0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 6 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 7 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 8 1 0.39 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 9 1 0.01 0.54 0.00 0.01 0.61 0.00 -0.01 -0.44 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.55 0.00 0.01 -0.60 0.00 0.01 -0.44 0.00 13 1 -0.39 -0.20 0.00 0.31 0.16 0.00 -0.49 -0.25 0.00 14 1 -0.01 0.06 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 15 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 16 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 40 41 42 A A A Frequencies -- 2764.3609 2781.7874 2788.5439 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8634 4.8072 4.8315 IR Inten -- 191.5343 239.2845 114.9614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.53 0.00 8 1 0.54 -0.27 0.00 -0.03 0.02 0.00 -0.06 0.03 0.00 9 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 10 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 11 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 12 1 -0.01 0.35 0.00 0.00 0.03 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 0.00 -0.06 0.00 -0.01 0.53 0.00 0.01 -0.52 0.00 15 1 0.07 0.03 0.00 -0.44 -0.19 0.00 0.42 0.18 0.00 16 1 0.07 -0.03 0.00 0.42 -0.19 0.00 0.43 -0.19 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 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 -- 560.79392 766.189501326.98342 X 1.00000 -0.00001 0.00000 Y 0.00001 1.00000 0.00000 Z 0.00000 0.00000 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) 0.15445 0.11304 0.06527 Rotational constants (GHZ): 3.21819 2.35548 1.36003 Zero-point vibrational energy 325803.1 (Joules/Mol) 77.86882 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 14.20 280.35 485.32 556.01 591.51 (Kelvin) 604.20 681.35 797.02 829.61 856.24 1018.38 1159.04 1176.35 1203.78 1289.03 1368.98 1372.94 1379.80 1415.48 1480.91 1491.83 1581.32 1674.10 1718.67 1824.58 1891.91 1913.74 1949.02 1982.78 2035.66 2468.23 2514.47 2516.19 2540.55 3923.15 3923.51 3949.22 3954.37 3964.56 3977.29 4002.37 4012.09 Zero-point correction= 0.124092 (Hartree/Particle) Thermal correction to Energy= 0.131215 Thermal correction to Enthalpy= 0.132159 Thermal correction to Gibbs Free Energy= 0.091259 Sum of electronic and zero-point Energies= 0.211383 Sum of electronic and thermal Energies= 0.218505 Sum of electronic and thermal Enthalpies= 0.219450 Sum of electronic and thermal Free Energies= 0.178550 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.339 27.502 86.081 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.561 21.540 18.408 Vibration 1 0.593 1.987 8.037 Vibration 2 0.636 1.847 2.181 Vibration 3 0.718 1.601 1.225 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.105618D-41 -41.976263 -96.653918 Total V=0 0.126447D+16 15.101910 34.773432 Vib (Bot) 0.936463D-55 -55.028509 -126.707826 Vib (Bot) 1 0.209891D+02 1.321993 3.044002 Vib (Bot) 2 0.102530D+01 0.010850 0.024984 Vib (Bot) 3 0.551412D+00 -0.258524 -0.595273 Vib (Bot) 4 0.465748D+00 -0.331849 -0.764111 Vib (Bot) 5 0.429979D+00 -0.366553 -0.844019 Vib (Bot) 6 0.418146D+00 -0.378672 -0.871925 Vib (Bot) 7 0.355113D+00 -0.449634 -1.035320 Vib (Bot) 8 0.282216D+00 -0.549419 -1.265083 Vib (Bot) 9 0.265171D+00 -0.576474 -1.327379 Vib (Bot) 10 0.252169D+00 -0.598308 -1.377656 Vib (V=0) 0.112115D+03 2.049664 4.719525 Vib (V=0) 1 0.214950D+02 1.332338 3.067821 Vib (V=0) 2 0.164072D+01 0.215034 0.495134 Vib (V=0) 3 0.124435D+01 0.094942 0.218612 Vib (V=0) 4 0.118332D+01 0.073101 0.168321 Vib (V=0) 5 0.115946D+01 0.064254 0.147951 Vib (V=0) 6 0.115180D+01 0.061378 0.141328 Vib (V=0) 7 0.111327D+01 0.046602 0.107305 Vib (V=0) 8 0.107415D+01 0.031064 0.071528 Vib (V=0) 9 0.106596D+01 0.027743 0.063880 Vib (V=0) 10 0.105999D+01 0.025302 0.058260 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270302D+06 5.431849 12.507294 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027986 0.000061172 -0.000000027 2 6 -0.000011326 -0.000021751 -0.000001262 3 6 -0.000103163 0.000022776 0.000000654 4 6 0.000082756 0.000283877 -0.000001087 5 6 0.000032805 0.000027207 0.000000696 6 6 0.000079214 0.000006545 0.000000174 7 1 0.000007273 -0.000008290 -0.000003291 8 1 0.000018457 -0.000007233 0.000000175 9 1 -0.000056470 0.000003453 0.000000019 10 6 0.000111838 0.000013084 0.000008427 11 6 -0.000122392 -0.000282120 -0.000004612 12 1 -0.000015816 -0.000053132 -0.000000093 13 1 0.000004964 0.000021504 -0.000000148 14 1 -0.000010000 -0.000036627 0.000001863 15 1 -0.000051405 -0.000012708 0.000001676 16 1 0.000005281 -0.000017757 -0.000003163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283877 RMS 0.000069386 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000378743 RMS 0.000053830 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 0.04436 0.04448 0.08568 0.08589 Eigenvalues --- 0.10408 0.10589 0.10775 0.10933 0.11208 Eigenvalues --- 0.11224 0.14609 0.14736 0.15351 0.16553 Eigenvalues --- 0.18518 0.26231 0.26376 0.26898 0.26944 Eigenvalues --- 0.27524 0.27960 0.28030 0.28084 0.37883 Eigenvalues --- 0.38720 0.39895 0.42601 0.66326 0.71773 Eigenvalues --- 0.74978 0.76573 Angle between quadratic step and forces= 44.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027648 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54504 -0.00008 0.00000 -0.00005 -0.00005 2.54499 R2 2.75576 -0.00006 0.00000 -0.00019 -0.00019 2.75557 R3 2.05730 0.00000 0.00000 0.00002 0.00002 2.05732 R4 2.78436 0.00001 0.00000 -0.00001 -0.00001 2.78435 R5 2.05998 -0.00003 0.00000 -0.00012 -0.00012 2.05986 R6 2.81082 0.00002 0.00000 0.00007 0.00007 2.81089 R7 2.53887 0.00012 0.00000 0.00015 0.00015 2.53902 R8 2.78447 -0.00007 0.00000 -0.00011 -0.00011 2.78435 R9 2.53952 -0.00038 0.00000 -0.00050 -0.00050 2.53902 R10 2.54506 -0.00009 0.00000 -0.00007 -0.00007 2.54499 R11 2.05999 -0.00004 0.00000 -0.00013 -0.00013 2.05986 R12 2.05731 -0.00001 0.00000 0.00002 0.00002 2.05732 R13 2.03991 0.00001 0.00000 0.00005 0.00005 2.03996 R14 2.04091 -0.00001 0.00000 -0.00009 -0.00009 2.04082 R15 2.03996 -0.00003 0.00000 -0.00001 -0.00001 2.03996 R16 2.04099 -0.00005 0.00000 -0.00017 -0.00017 2.04082 A1 2.10616 0.00002 0.00000 0.00007 0.00007 2.10623 A2 2.12965 -0.00003 0.00000 -0.00023 -0.00023 2.12942 A3 2.04738 0.00001 0.00000 0.00016 0.00016 2.04754 A4 2.13225 -0.00001 0.00000 -0.00006 -0.00006 2.13219 A5 2.12086 -0.00004 0.00000 -0.00036 -0.00036 2.12050 A6 2.03007 0.00005 0.00000 0.00043 0.00043 2.03050 A7 2.04482 -0.00004 0.00000 -0.00006 -0.00006 2.04476 A8 2.09619 -0.00001 0.00000 -0.00007 -0.00007 2.09612 A9 2.14218 0.00004 0.00000 0.00013 0.00013 2.14230 A10 2.04470 0.00002 0.00000 0.00007 0.00007 2.04476 A11 2.14220 0.00003 0.00000 0.00010 0.00010 2.14230 A12 2.09629 -0.00005 0.00000 -0.00017 -0.00017 2.09612 A13 2.13227 -0.00001 0.00000 -0.00008 -0.00008 2.13219 A14 2.03009 0.00005 0.00000 0.00041 0.00041 2.03050 A15 2.12082 -0.00004 0.00000 -0.00033 -0.00033 2.12050 A16 2.10617 0.00002 0.00000 0.00006 0.00006 2.10623 A17 2.04737 0.00001 0.00000 0.00017 0.00017 2.04754 A18 2.12965 -0.00003 0.00000 -0.00023 -0.00023 2.12942 A19 2.15353 -0.00001 0.00000 -0.00011 -0.00011 2.15342 A20 2.15850 0.00002 0.00000 0.00017 0.00017 2.15867 A21 1.97116 -0.00001 0.00000 -0.00006 -0.00006 1.97110 A22 2.15365 -0.00003 0.00000 -0.00023 -0.00023 2.15342 A23 2.15850 0.00001 0.00000 0.00017 0.00017 2.15867 A24 1.97104 0.00002 0.00000 0.00006 0.00006 1.97110 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D6 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D7 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D8 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D9 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D10 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D11 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D12 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D13 -0.00011 0.00000 0.00000 0.00006 0.00006 -0.00005 D14 3.14149 0.00000 0.00000 0.00005 0.00005 3.14154 D15 3.14149 0.00000 0.00000 0.00005 0.00005 3.14154 D16 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00005 D17 -0.00007 0.00000 0.00000 0.00006 0.00006 0.00000 D18 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D19 3.14152 0.00000 0.00000 0.00007 0.00007 3.14159 D20 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D21 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D22 -3.14153 0.00000 0.00000 -0.00003 -0.00003 -3.14156 D23 -3.14152 0.00000 0.00000 -0.00003 -0.00003 -3.14156 D24 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D25 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D26 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D27 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D28 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001034 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-1.931160D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.4583 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0901 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4874 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3435 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4735 -DE/DX = -0.0001 ! ! R9 R(4,11) 1.3439 -DE/DX = -0.0004 ! ! R10 R(5,6) 1.3468 -DE/DX = -0.0001 ! ! R11 R(5,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,16) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(11,15) 1.08 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.6742 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0197 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.306 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1691 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.5163 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3146 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 117.1595 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1028 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7377 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1525 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7391 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1084 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1703 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3155 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.5142 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6744 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3056 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.02 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3884 -DE/DX = 0.0 ! ! A20 A(3,10,16) 123.6727 -DE/DX = 0.0 ! ! A21 A(7,10,16) 112.9389 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.3951 -DE/DX = 0.0 ! ! A23 A(4,11,15) 123.6728 -DE/DX = 0.0 ! ! A24 A(14,11,15) 112.9321 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0006 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9993 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0017 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9985 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9983 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0014 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0045 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.9958 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.996 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0036 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0061 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9941 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.9943 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.0056 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -0.0037 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 180.0032 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 179.9959 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) 0.0029 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0041 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -179.9964 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -179.996 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 0.0035 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 179.9976 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 0.0014 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -0.0022 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) 180.0015 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0002 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 179.9996 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) -179.9997 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C8H8|JHT114|06-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-4.1427073777,-0.4424218757,0.000322544|C,-2.795 9482735,-0.4493257501,0.0001866137|C,-2.0050870477,0.7938575872,0.0002 47574|C,-2.7572715881,2.0770717981,0.0005727699|C,-4.228414604,1.99417 31082,0.0006672857|C,-4.8802209655,0.8156193462,0.0005521879|H,-0.1062 880708,-0.1864822035,-0.00015104|H,-4.7246603978,-1.3625024844,0.00026 62554|H,-2.2308823569,-1.3815300834,0.0000148043|C,-0.6627163701,0.738 5338092,0.0000213653|C,-2.1496146146,3.2756986918,0.0007740405|H,-4.76 58801104,2.9425663346,0.000844196|H,-5.9673333593,0.7572208101,0.00062 93151|H,-2.6848187894,4.2131855017,0.0009727733|H,-1.0771431264,3.4033 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GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 17:29:49 2018.