Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4512. 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 10-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-xyl ylene-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 -1.13337 -0.32638 0.00004 C 0.26179 -0.32638 0.00004 C 0.95933 0.88137 0.00004 C 0.26168 2.08988 -0.00116 C -1.13315 2.0898 -0.00164 C -1.83075 0.88159 -0.00065 H -1.68313 -1.2787 0.00049 H 0.8113 -1.2789 0.00135 H -1.68327 3.04208 -0.00259 H -2.93035 0.88178 -0.00083 C 2.31453 0.88147 0.00082 H 2.85313 1.80603 -0.00032 H 2.84776 -0.0462 0.00258 C 0.93972 3.26326 -0.00124 H 0.40875 4.19222 -0.00191 H 2.00972 3.26073 -0.00062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,11) 1.3552 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,14) 1.3552 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,9) 1.0998 estimate D2E/DX2 ! ! R12 R(6,10) 1.0996 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,11) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,11) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,14) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,14) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A19 A(3,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(3,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(4,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(4,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,11) 179.9619 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(8,2,3,11) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,14) -179.9964 estimate D2E/DX2 ! ! D15 D(11,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(11,3,4,14) -0.0151 estimate D2E/DX2 ! ! D17 D(2,3,11,12) 179.9291 estimate D2E/DX2 ! ! D18 D(2,3,11,13) -0.0709 estimate D2E/DX2 ! ! D19 D(4,3,11,12) -0.0522 estimate D2E/DX2 ! ! D20 D(4,3,11,13) 179.9478 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D22 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D23 D(14,4,5,6) -179.9563 estimate D2E/DX2 ! ! D24 D(14,4,5,9) 0.0311 estimate D2E/DX2 ! ! D25 D(3,4,14,15) -179.9849 estimate D2E/DX2 ! ! D26 D(3,4,14,16) 0.0151 estimate D2E/DX2 ! ! D27 D(5,4,14,15) -0.0154 estimate D2E/DX2 ! ! D28 D(5,4,14,16) 179.9846 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D30 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D31 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D32 D(9,5,6,10) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.133367 -0.326383 0.000037 2 6 0 0.261793 -0.326383 0.000037 3 6 0 0.959331 0.881368 0.000037 4 6 0 0.261677 2.089877 -0.001162 5 6 0 -1.133148 2.089799 -0.001641 6 6 0 -1.830749 0.881593 -0.000645 7 1 0 -1.683126 -1.278700 0.000487 8 1 0 0.811301 -1.278896 0.001352 9 1 0 -1.683270 3.042080 -0.002594 10 1 0 -2.930353 0.881776 -0.000825 11 6 0 2.314531 0.881466 0.000818 12 1 0 2.853130 1.806025 -0.000324 13 1 0 2.847761 -0.046199 0.002583 14 6 0 0.939720 3.263258 -0.001235 15 1 0 0.408746 4.192218 -0.001908 16 1 0 2.009717 3.260735 -0.000617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 C 3.653341 2.381729 1.355200 2.382114 3.653295 12 H 4.520987 3.355920 2.107479 2.606953 3.996366 13 H 3.990976 2.601104 2.103938 3.354201 4.517758 14 C 4.145265 3.653096 2.381971 1.355200 2.381972 15 H 4.774502 4.520990 3.356319 2.107479 2.607222 16 H 4.769318 3.990320 2.600904 2.103938 3.353907 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 2.165516 4.320781 4.989362 0.000000 10 H 1.099604 2.494641 4.320704 2.494420 0.000000 11 C 4.145280 4.543961 2.631894 4.544301 5.244884 12 H 4.774233 5.485723 3.699434 4.701783 5.856869 13 H 4.769619 4.695530 2.380486 5.483405 5.852158 14 C 3.653469 5.244875 4.543970 2.632300 4.544109 15 H 3.996946 5.857208 5.485905 2.387331 4.701980 16 H 4.517687 5.851800 4.695152 3.699455 5.483041 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 2.750098 2.405133 3.820097 0.000000 15 H 3.820091 3.415982 4.890091 1.070000 0.000000 16 H 2.398715 1.681525 3.411471 1.070000 1.852234 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 -1.844560 -0.697561 0.000052 2 6 0 -0.636181 -1.394907 -0.000493 3 6 0 0.571646 -0.697500 -0.000047 4 6 0 0.571445 0.697927 -0.000254 5 6 0 -0.636683 1.395039 -0.000189 6 6 0 -1.844791 0.697268 0.000361 7 1 0 -2.796717 -1.247596 0.000150 8 1 0 -0.636337 -2.494563 0.000041 9 1 0 -0.637175 2.494799 -0.000360 10 1 0 -2.797091 1.247045 0.000611 11 6 0 1.745463 -1.374789 0.000205 12 1 0 2.674081 -0.843217 -0.000597 13 1 0 1.743628 -2.444787 0.001210 14 6 0 1.745207 1.375310 0.000106 15 1 0 1.749644 2.445300 0.000193 16 1 0 2.670694 0.838304 0.000305 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4951898 2.4131143 1.4275320 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.485712483148 -1.318199108852 0.000098172008 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 -1.202207749079 -2.635993012645 -0.000931551410 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 1.080253553462 -1.318084561658 -0.000088563576 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 1.079873620452 1.318890271955 -0.000480757581 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 -1.203156519693 2.636240730540 -0.000356547697 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 -3.486150628340 1.317645735275 0.000682166184 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 -5.285029512419 -2.357615126686 0.000283662340 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 -1.202503014443 -4.714040111067 0.000076997096 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 -1.204085315465 4.714487572633 -0.000680823168 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.285736197494 2.356572930889 0.001153804197 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 C11 Shell 11 SP 6 bf 29 - 32 3.298447234493 -2.597973841904 0.000387797676 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 33 - 33 5.053280517295 -1.593449080743 -0.001127786761 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 34 - 34 3.294979866632 -4.619976940569 0.002285991947 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 C14 Shell 14 SP 6 bf 35 - 38 3.297964056530 2.598958375591 0.000200576376 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 H15 Shell 15 S 6 bf 39 - 39 3.306347140883 4.620947953755 0.000364751276 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 5.046880006953 1.584165271971 0.000575651192 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 189.3077018996 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) = 0.114686102996 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.0046 ********************************************************************** 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 -- -1.12564 -1.02674 -0.99746 -0.88173 -0.85441 Alpha occ. eigenvalues -- -0.77640 -0.71442 -0.62895 -0.61357 -0.57852 Alpha occ. eigenvalues -- -0.52107 -0.51974 -0.50499 -0.49778 -0.49767 Alpha occ. eigenvalues -- -0.44013 -0.43711 -0.39566 -0.39249 -0.29939 Alpha virt. eigenvalues -- -0.04090 0.03785 0.03879 0.10275 0.15234 Alpha virt. eigenvalues -- 0.15288 0.17741 0.18188 0.18595 0.19626 Alpha virt. eigenvalues -- 0.19780 0.21041 0.21601 0.21853 0.22095 Alpha virt. eigenvalues -- 0.22257 0.22671 0.23172 0.23440 0.24771 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.12564 -1.02674 -0.99746 -0.88173 -0.85441 1 1 C 1S 0.25149 0.42330 0.14048 0.28990 0.31002 2 1PX 0.10549 0.04806 0.07627 0.07088 -0.17401 3 1PY 0.04807 0.08783 -0.10292 -0.20181 0.13301 4 1PZ -0.00001 -0.00001 -0.00002 -0.00006 0.00007 5 2 C 1S 0.31228 0.18835 0.37538 0.29408 -0.19432 6 1PX 0.05070 -0.16511 0.07439 -0.19200 -0.15524 7 1PY 0.12148 0.07195 0.00515 0.00844 -0.02469 8 1PZ 0.00009 0.00005 0.00010 0.00006 -0.00001 9 3 C 1S 0.45931 -0.21204 0.31632 -0.11622 -0.15950 10 1PX -0.03511 -0.20907 -0.01222 -0.17417 0.25170 11 1PY 0.07284 -0.02551 -0.22906 0.08049 -0.05371 12 1PZ -0.00002 -0.00001 0.00000 -0.00004 0.00008 13 4 C 1S 0.45903 -0.21161 -0.31719 0.11607 -0.15983 14 1PX -0.03503 -0.20917 0.01190 0.17471 0.25138 15 1PY -0.07308 0.02580 -0.22854 0.08008 0.05351 16 1PZ 0.00005 -0.00003 -0.00004 0.00002 0.00004 17 5 C 1S 0.31194 0.18894 -0.37519 -0.29474 -0.19379 18 1PX 0.05061 -0.16492 -0.07455 0.19152 -0.15577 19 1PY -0.12148 -0.07200 0.00532 0.00831 0.02458 20 1PZ 0.00003 0.00004 -0.00002 -0.00006 0.00004 21 6 C 1S 0.25140 0.42347 -0.14022 -0.28911 0.31067 22 1PX 0.10545 0.04821 -0.07626 -0.07118 -0.17382 23 1PY -0.04810 -0.08768 -0.10295 -0.20225 -0.13262 24 1PZ -0.00005 -0.00007 0.00003 0.00003 0.00002 25 7 H 1S 0.06445 0.15065 0.05687 0.15041 0.18681 26 8 H 1S 0.09003 0.04915 0.16840 0.12590 -0.07005 27 9 H 1S 0.08985 0.04943 -0.16818 -0.12631 -0.06986 28 10 H 1S 0.06441 0.15071 -0.05675 -0.15000 0.18715 29 11 C 1S 0.22232 -0.29564 0.30156 -0.33930 0.29631 30 1PX -0.09926 0.04406 -0.12097 0.03392 0.10628 31 1PY 0.07783 -0.08099 -0.00404 0.00366 0.01690 32 1PZ -0.00003 0.00003 -0.00001 0.00000 0.00000 33 12 H 1S 0.09227 -0.15124 0.08060 -0.12829 0.21392 34 13 H 1S 0.07190 -0.09794 0.14462 -0.15853 0.13009 35 14 C 1S 0.22212 -0.29538 -0.30204 0.33959 0.29565 36 1PX -0.09904 0.04378 0.12092 -0.03353 0.10645 37 1PY -0.07803 0.08122 -0.00340 0.00316 -0.01707 38 1PZ -0.00002 0.00002 0.00002 -0.00001 0.00002 39 15 H 1S 0.07147 -0.09765 -0.14414 0.15839 0.13006 40 16 H 1S 0.09266 -0.15165 -0.08102 0.12861 0.21379 6 7 8 9 10 O O O O O Eigenvalues -- -0.77640 -0.71442 -0.62895 -0.61357 -0.57852 1 1 C 1S -0.07319 0.25019 -0.04492 -0.01310 0.18511 2 1PX 0.09954 -0.07920 0.36377 -0.00194 -0.13314 3 1PY -0.18391 -0.16617 0.03438 -0.33277 -0.09110 4 1PZ -0.00006 -0.00003 -0.00015 -0.00013 -0.00005 5 2 C 1S 0.29139 -0.12696 0.02586 0.10178 -0.16946 6 1PX -0.02092 -0.28477 -0.15104 -0.23673 0.00765 7 1PY -0.20040 -0.00663 0.21645 -0.19576 0.26439 8 1PZ 0.00007 -0.00001 -0.00005 -0.00004 -0.00005 9 3 C 1S -0.19633 -0.17753 -0.11642 -0.00104 0.21207 10 1PX -0.03998 0.16945 -0.11322 0.16847 0.12227 11 1PY -0.33685 0.11197 0.14400 0.20776 -0.08523 12 1PZ 0.00005 0.00006 -0.00007 -0.00007 -0.00002 13 4 C 1S -0.19556 0.17780 -0.11666 -0.00097 -0.21199 14 1PX -0.03992 -0.16939 -0.11309 0.16905 -0.12153 15 1PY 0.33732 0.11180 -0.14419 -0.20779 -0.08643 16 1PZ -0.00001 -0.00003 -0.00002 -0.00001 -0.00007 17 5 C 1S 0.29150 0.12667 0.02557 0.10117 0.16974 18 1PX -0.02041 0.28492 -0.15115 -0.23712 -0.00900 19 1PY 0.20022 -0.00664 -0.21643 0.19548 0.26474 20 1PZ 0.00000 -0.00009 0.00004 0.00002 -0.00013 21 6 C 1S -0.07357 -0.25012 -0.04472 -0.01257 -0.18518 22 1PX 0.09954 0.07905 0.36355 -0.00252 0.13353 23 1PY 0.18368 -0.16638 -0.03413 0.33310 -0.08948 24 1PZ -0.00002 -0.00004 -0.00015 -0.00002 -0.00014 25 7 H 1S -0.02822 0.20695 -0.23957 0.10568 0.20581 26 8 H 1S 0.25109 -0.05150 -0.12783 0.17192 -0.27456 27 9 H 1S 0.25099 0.05133 -0.12792 0.17149 0.27488 28 10 H 1S -0.02849 -0.20688 -0.23929 0.10631 -0.20550 29 11 C 1S 0.18418 0.28052 0.07187 -0.07740 -0.03179 30 1PX 0.04289 0.18884 0.32301 0.08488 -0.24618 31 1PY -0.17343 -0.06301 0.02094 0.30313 0.23000 32 1PZ 0.00007 0.00004 -0.00008 -0.00023 -0.00014 33 12 H 1S 0.07131 0.19571 0.25176 0.11787 -0.08432 34 13 H 1S 0.19226 0.17721 0.02424 -0.22893 -0.18531 35 14 C 1S 0.18487 -0.28042 0.07141 -0.07798 0.03191 36 1PX 0.04268 -0.18886 0.32225 0.08388 0.24653 37 1PY 0.17331 -0.06317 -0.02058 -0.30425 0.22969 38 1PZ 0.00002 -0.00006 0.00008 -0.00002 0.00007 39 15 H 1S 0.19244 -0.17797 0.02538 -0.22970 0.18582 40 16 H 1S 0.07099 -0.19496 0.25078 0.11832 0.08361 11 12 13 14 15 O O O O O Eigenvalues -- -0.52107 -0.51974 -0.50499 -0.49778 -0.49767 1 1 C 1S 0.05448 0.03015 0.00017 -0.04394 -0.02690 2 1PX 0.30647 0.27149 -0.00020 0.16678 0.05156 3 1PY 0.11472 0.02523 -0.00157 -0.18152 0.31966 4 1PZ 0.00027 -0.00051 0.32234 0.00017 0.00181 5 2 C 1S -0.01690 0.06727 -0.00053 0.02933 0.10077 6 1PX -0.21471 -0.01919 -0.00037 -0.22127 0.13721 7 1PY 0.00771 0.44442 0.00122 0.03656 -0.14309 8 1PZ 0.00044 -0.00047 0.35130 0.00026 0.00175 9 3 C 1S -0.04533 0.01938 0.00024 0.04520 -0.02858 10 1PX 0.33370 -0.22368 -0.00098 0.12837 0.03181 11 1PY -0.17194 0.01781 0.00102 0.14701 -0.16111 12 1PZ 0.00072 -0.00066 0.45083 0.00036 0.00197 13 4 C 1S -0.04419 -0.02122 0.00018 0.00873 -0.05341 14 1PX 0.32666 0.23440 0.00034 -0.07597 -0.10339 15 1PY 0.17106 0.02628 -0.00115 -0.08615 0.19992 16 1PZ 0.00062 -0.00061 0.45075 0.00044 0.00213 17 5 C 1S -0.01368 -0.06734 -0.00004 -0.10448 0.01444 18 1PX -0.21566 0.01396 -0.00075 -0.03754 0.25556 19 1PY -0.02240 0.44456 0.00046 -0.11384 0.08933 20 1PZ 0.00048 -0.00054 0.35114 0.00044 0.00172 21 6 C 1S 0.05488 -0.02824 -0.00031 0.04298 0.02966 22 1PX 0.31675 -0.26151 0.00003 -0.11368 -0.12744 23 1PY -0.11564 0.01839 0.00135 0.21801 -0.29626 24 1PZ 0.00021 -0.00033 0.32230 0.00041 0.00177 25 7 H 1S -0.20971 -0.16746 0.00084 -0.06619 -0.17185 26 8 H 1S -0.01957 -0.28682 -0.00103 -0.01690 0.14953 27 9 H 1S -0.02857 0.28666 0.00028 -0.12865 0.07470 28 10 H 1S -0.21642 0.15956 0.00038 0.18325 -0.01188 29 11 C 1S 0.01655 0.02882 -0.00006 0.08096 -0.00309 30 1PX -0.32740 0.18701 -0.00035 0.08621 0.18734 31 1PY 0.10511 -0.09558 -0.00270 0.21781 0.50737 32 1PZ 0.00037 -0.00032 0.26372 0.00001 0.00061 33 12 H 1S -0.18213 0.09300 -0.00126 0.11958 0.29938 34 13 H 1S -0.07456 0.07676 0.00208 -0.11508 -0.37120 35 14 C 1S 0.01818 -0.02840 0.00029 -0.02958 -0.07479 36 1PX -0.31823 -0.19762 0.00043 -0.21010 -0.00429 37 1PY -0.10699 -0.10111 -0.00050 0.55043 -0.00513 38 1PZ 0.00021 -0.00043 0.26365 0.00026 0.00127 39 15 H 1S -0.07631 -0.08169 -0.00016 0.38413 -0.04424 40 16 H 1S -0.17480 -0.09733 0.00041 -0.32533 0.01102 16 17 18 19 20 O O O O O Eigenvalues -- -0.44013 -0.43711 -0.39566 -0.39249 -0.29939 1 1 C 1S 0.00966 -0.00365 0.00007 -0.00003 -0.00003 2 1PX -0.31816 -0.02541 0.00032 -0.00005 -0.00018 3 1PY 0.00246 -0.29854 -0.00018 -0.00019 0.00014 4 1PZ 0.00034 -0.00004 0.49451 0.23073 -0.30796 5 2 C 1S 0.01176 0.01391 -0.00016 -0.00009 0.00018 6 1PX 0.33923 0.06090 -0.00024 0.00022 0.00007 7 1PY 0.00162 0.31595 -0.00002 0.00013 0.00000 8 1PZ 0.00005 -0.00008 0.21088 0.43634 -0.38198 9 3 C 1S 0.03545 -0.02043 -0.00004 0.00005 0.00003 10 1PX -0.27248 -0.06086 0.00024 -0.00027 -0.00006 11 1PY -0.02015 -0.37544 0.00011 -0.00016 0.00002 12 1PZ -0.00030 -0.00015 -0.33715 0.36029 0.19259 13 4 C 1S -0.03535 -0.02020 0.00008 -0.00001 -0.00004 14 1PX 0.27259 -0.06643 0.00000 0.00011 0.00003 15 1PY -0.01320 0.37557 -0.00017 0.00022 0.00006 16 1PZ 0.00025 0.00018 -0.33597 -0.36158 -0.19267 17 5 C 1S -0.01174 0.01408 0.00001 0.00001 -0.00001 18 1PX -0.33892 0.06703 0.00009 -0.00023 0.00012 19 1PY -0.00422 -0.31640 0.00009 -0.00025 0.00008 20 1PZ 0.00051 0.00040 0.21233 -0.43562 0.38184 21 6 C 1S -0.00955 -0.00343 0.00006 -0.00002 0.00005 22 1PX 0.31824 -0.03097 0.00016 0.00001 0.00015 23 1PY 0.00830 0.29841 -0.00002 0.00019 -0.00006 24 1PZ 0.00026 0.00031 0.49532 -0.22920 0.30811 25 7 H 1S 0.23979 0.14430 -0.00009 0.00013 0.00005 26 8 H 1S 0.00409 -0.26740 -0.00001 -0.00005 -0.00001 27 9 H 1S -0.00909 -0.26762 0.00006 -0.00016 0.00002 28 10 H 1S -0.23732 0.14843 0.00002 0.00002 -0.00006 29 11 C 1S -0.02609 0.02724 0.00001 -0.00001 0.00000 30 1PX 0.31512 -0.04821 -0.00031 0.00030 0.00014 31 1PY 0.06748 0.18844 -0.00048 0.00053 0.00044 32 1PZ -0.00043 -0.00040 -0.31208 0.35549 0.47144 33 12 H 1S 0.20424 0.07428 -0.00023 0.00023 0.00003 34 13 H 1S -0.06499 -0.15208 0.00018 -0.00020 -0.00003 35 14 C 1S 0.02681 0.02670 0.00000 0.00001 -0.00004 36 1PX -0.31730 -0.04266 0.00026 -0.00010 0.00013 37 1PY 0.06508 -0.18865 0.00003 0.00004 0.00007 38 1PZ 0.00005 0.00010 -0.31084 -0.35659 -0.47122 39 15 H 1S 0.06196 -0.15257 0.00001 0.00001 0.00000 40 16 H 1S -0.20370 0.07822 0.00008 -0.00008 0.00001 21 22 23 24 25 V V V V V Eigenvalues -- -0.04090 0.03785 0.03879 0.10275 0.15234 1 1 C 1S -0.00002 0.00006 -0.00004 0.00000 0.05774 2 1PX 0.00006 -0.00002 -0.00015 -0.00002 0.23314 3 1PY -0.00010 0.00008 0.00012 0.00000 -0.06282 4 1PZ 0.31607 -0.22676 -0.49926 -0.32078 -0.00007 5 2 C 1S 0.00019 -0.00013 -0.00013 -0.00012 0.06968 6 1PX 0.00007 0.00008 -0.00009 0.00011 0.40525 7 1PY 0.00003 0.00005 -0.00002 0.00007 0.04857 8 1PZ -0.37796 0.43473 0.21626 0.34235 -0.00003 9 3 C 1S -0.00007 -0.00003 0.00006 -0.00002 -0.06555 10 1PX 0.00010 0.00009 -0.00016 0.00015 0.37972 11 1PY -0.00004 -0.00006 -0.00005 -0.00001 0.04101 12 1PZ -0.20328 -0.37710 0.34460 -0.46250 0.00025 13 4 C 1S -0.00002 0.00005 0.00006 -0.00014 -0.05929 14 1PX 0.00004 0.00005 0.00006 -0.00002 0.38200 15 1PY 0.00005 0.00004 -0.00006 -0.00001 -0.07176 16 1PZ -0.20313 -0.37714 -0.34448 0.46252 -0.00001 17 5 C 1S 0.00002 -0.00004 -0.00004 0.00007 0.07457 18 1PX -0.00012 0.00014 -0.00006 -0.00001 0.40696 19 1PY -0.00008 0.00010 -0.00001 -0.00011 -0.06230 20 1PZ -0.37810 0.43465 -0.21658 -0.34242 -0.00009 21 6 C 1S 0.00006 -0.00002 0.00009 0.00002 0.05898 22 1PX 0.00013 -0.00004 0.00021 0.00009 0.22948 23 1PY -0.00002 0.00008 -0.00002 -0.00006 0.04596 24 1PZ 0.31577 -0.22648 0.49938 0.32081 -0.00011 25 7 H 1S 0.00004 -0.00002 0.00002 0.00003 0.17233 26 8 H 1S -0.00008 0.00011 0.00007 0.00012 -0.01279 27 9 H 1S -0.00002 -0.00003 0.00003 0.00002 0.00093 28 10 H 1S -0.00001 -0.00001 -0.00004 0.00003 0.17831 29 11 C 1S 0.00002 -0.00001 -0.00001 -0.00002 -0.09390 30 1PX 0.00011 0.00011 -0.00007 0.00012 0.23699 31 1PY 0.00041 0.00030 -0.00026 0.00024 -0.06743 32 1PZ 0.46470 0.34265 -0.29178 0.25678 -0.00013 33 12 H 1S -0.00005 -0.00006 0.00009 -0.00011 -0.12274 34 13 H 1S 0.00004 0.00006 -0.00007 0.00009 0.01206 35 14 C 1S 0.00001 -0.00004 0.00002 0.00003 -0.09150 36 1PX -0.00017 -0.00005 -0.00009 0.00004 0.23243 37 1PY -0.00004 0.00000 -0.00004 0.00000 0.05837 38 1PZ 0.46481 0.34281 0.29177 -0.25683 0.00009 39 15 H 1S 0.00001 0.00000 0.00001 0.00000 0.02161 40 16 H 1S -0.00001 0.00002 0.00000 -0.00003 -0.12728 26 27 28 29 30 V V V V V Eigenvalues -- 0.15288 0.17741 0.18188 0.18595 0.19626 1 1 C 1S 0.02359 0.09788 0.21253 -0.15691 -0.17790 2 1PX -0.05190 -0.14794 0.18648 -0.35012 0.13822 3 1PY 0.27746 0.49260 0.15617 0.10591 0.10662 4 1PZ 0.00009 0.00021 -0.00007 0.00012 0.00002 5 2 C 1S 0.08031 0.02584 0.09146 0.35119 -0.04890 6 1PX 0.03666 -0.28524 0.37685 -0.10545 0.06119 7 1PY 0.22618 0.07886 0.08477 0.28465 0.21123 8 1PZ 0.00001 0.00000 0.00002 0.00018 -0.00004 9 3 C 1S 0.08769 -0.09062 -0.29012 -0.11368 -0.26604 10 1PX 0.03882 -0.10513 0.34498 0.18299 -0.12509 11 1PY 0.49471 -0.30403 -0.09805 0.06834 0.16379 12 1PZ 0.00000 -0.00006 0.00017 0.00010 0.00003 13 4 C 1S -0.09258 0.09167 0.29015 -0.11116 -0.25733 14 1PX -0.01568 0.10559 -0.34533 0.18362 -0.12301 15 1PY 0.49052 -0.30318 -0.09810 -0.06788 -0.16646 16 1PZ 0.00000 0.00011 0.00000 -0.00006 -0.00010 17 5 C 1S -0.07570 -0.02524 -0.09194 0.35029 -0.05628 18 1PX -0.01101 0.28396 -0.37670 -0.10663 0.06322 19 1PY 0.22226 0.07903 0.08511 -0.28462 -0.21090 20 1PZ -0.00011 -0.00014 0.00007 0.00013 0.00008 21 6 C 1S -0.02019 -0.09799 -0.21227 -0.15594 -0.16994 22 1PX 0.06635 0.14646 -0.18603 -0.35045 0.14018 23 1PY 0.28074 0.49247 0.15628 -0.10743 -0.10673 24 1PZ 0.00004 0.00000 0.00015 0.00013 -0.00008 25 7 H 1S 0.10265 0.04638 0.08024 -0.13224 0.30612 26 8 H 1S 0.22216 0.07284 0.01510 0.00660 0.24364 27 9 H 1S -0.22221 -0.07335 -0.01513 0.00740 0.24962 28 10 H 1S -0.09132 -0.04748 -0.08010 -0.13270 0.30129 29 11 C 1S 0.04379 0.02780 0.00275 0.06085 0.11477 30 1PX -0.07821 -0.03328 0.07809 0.11351 -0.24515 31 1PY 0.12768 -0.05484 -0.04947 0.07161 0.20031 32 1PZ -0.00021 0.00014 -0.00001 -0.00016 -0.00015 33 12 H 1S -0.06579 0.05900 -0.07194 -0.18521 0.00966 34 13 H 1S 0.14389 -0.10368 -0.06961 0.04115 0.11054 35 14 C 1S -0.04909 -0.02814 -0.00284 0.05927 0.11114 36 1PX 0.09281 0.03397 -0.07836 0.11449 -0.24248 37 1PY 0.13054 -0.05461 -0.04956 -0.07136 -0.19535 38 1PZ 0.00004 -0.00003 -0.00006 0.00005 -0.00006 39 15 H 1S -0.14211 0.10345 0.07000 0.04144 0.10928 40 16 H 1S 0.05773 -0.05937 0.07189 -0.18504 0.01154 31 32 33 34 35 V V V V V Eigenvalues -- 0.19780 0.21041 0.21601 0.21853 0.22095 1 1 C 1S -0.34899 0.29379 -0.03834 -0.02795 -0.27522 2 1PX -0.05176 -0.02623 -0.01952 -0.07539 0.10387 3 1PY -0.05188 -0.02888 0.00101 0.01859 0.23104 4 1PZ -0.00001 -0.00005 0.00007 0.00001 0.00001 5 2 C 1S 0.30366 -0.10386 -0.23486 0.13973 0.14671 6 1PX -0.03212 0.15260 -0.11400 0.04297 -0.18951 7 1PY 0.03739 -0.08588 0.29329 0.09077 -0.10534 8 1PZ 0.00021 -0.00005 -0.00017 0.00008 0.00013 9 3 C 1S -0.32562 -0.25978 0.17418 -0.05812 0.09109 10 1PX -0.04976 -0.28887 0.08228 0.17338 0.02345 11 1PY 0.01602 0.05516 -0.15502 0.05386 -0.04201 12 1PZ -0.00003 -0.00004 -0.00001 0.00000 -0.00008 13 4 C 1S 0.33273 0.25958 0.17673 -0.05368 0.09352 14 1PX 0.05067 0.28517 0.08426 0.17625 0.02669 15 1PY 0.02082 0.05556 0.15725 -0.05273 0.04380 16 1PZ 0.00012 0.00008 0.00005 0.00003 0.00002 17 5 C 1S -0.30461 0.10206 -0.23446 0.13856 0.14944 18 1PX 0.03077 -0.15165 -0.11590 0.04127 -0.19156 19 1PY 0.04470 -0.08208 -0.29378 -0.09240 0.10539 20 1PZ -0.00006 0.00002 0.00006 0.00000 0.00004 21 6 C 1S 0.35429 -0.29119 -0.04016 -0.03036 -0.27576 22 1PX 0.05020 0.02732 -0.01992 -0.07465 0.10040 23 1PY -0.04857 -0.02712 -0.00140 -0.01815 -0.23165 24 1PZ -0.00008 0.00007 0.00000 0.00004 0.00000 25 7 H 1S 0.21705 -0.25197 0.00609 -0.02693 0.35868 26 8 H 1S -0.21477 -0.00037 0.43363 -0.02835 -0.18820 27 9 H 1S 0.20842 -0.00192 0.43359 -0.02601 -0.19038 28 10 H 1S -0.22405 0.25023 0.00725 -0.02493 0.35681 29 11 C 1S 0.15256 0.12341 -0.04871 -0.30368 0.08019 30 1PX -0.19116 -0.31417 0.13680 -0.27545 0.04742 31 1PY 0.09673 0.15752 -0.20238 -0.19856 -0.21242 32 1PZ -0.00002 -0.00002 0.00017 0.00023 0.00021 33 12 H 1S -0.00253 0.12396 0.02933 0.46756 0.01255 34 13 H 1S -0.01723 0.04871 -0.17394 0.03867 -0.25085 35 14 C 1S -0.15495 -0.12196 -0.04951 -0.30423 0.07887 36 1PX 0.19792 0.31652 0.14254 -0.26977 0.05402 37 1PY 0.09899 0.14929 0.20137 0.20219 0.21052 38 1PZ 0.00003 0.00010 0.00005 -0.00005 0.00003 39 15 H 1S 0.01623 -0.04305 -0.17262 0.03707 -0.24822 40 16 H 1S 0.00082 -0.12938 0.02531 0.46498 0.00765 36 37 38 39 40 V V V V V Eigenvalues -- 0.22257 0.22671 0.23172 0.23440 0.24771 1 1 C 1S 0.13175 -0.09356 -0.11757 -0.06873 0.03107 2 1PX -0.34508 -0.27478 0.04533 -0.01220 0.08267 3 1PY 0.05891 -0.23261 0.10193 -0.07322 0.01059 4 1PZ 0.00007 0.00004 0.00003 0.00002 -0.00002 5 2 C 1S 0.28716 -0.00077 -0.02834 -0.08458 -0.09612 6 1PX -0.02701 -0.00131 -0.17165 -0.03162 -0.00992 7 1PY -0.10075 0.34714 -0.02793 0.14873 -0.06797 8 1PZ 0.00017 -0.00002 -0.00002 -0.00008 -0.00005 9 3 C 1S 0.03166 -0.11760 0.18971 -0.12264 -0.00749 10 1PX 0.14790 0.08876 0.03987 -0.00412 -0.19591 11 1PY 0.05264 -0.04206 -0.17716 -0.26131 0.00683 12 1PZ 0.00003 0.00003 0.00002 0.00012 -0.00001 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0.00000 1.11020 18 1PX 0.00000 0.00000 0.97959 19 1PY 0.00000 0.00000 0.00000 1.07024 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00791 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 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 1.10672 22 1PX 0.00000 1.04164 23 1PY 0.00000 0.00000 0.99752 24 1PZ 0.00000 0.00000 0.00000 0.99339 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85280 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 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 0.84684 27 9 H 1S 0.00000 0.84684 28 10 H 1S 0.00000 0.00000 0.85277 29 11 C 1S 0.00000 0.00000 0.00000 1.12913 30 1PX 0.00000 0.00000 0.00000 0.00000 1.06966 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 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 1PY 1.11466 32 1PZ 0.00000 1.03115 33 12 H 1S 0.00000 0.00000 0.84173 34 13 H 1S 0.00000 0.00000 0.00000 0.84656 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.12918 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 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 1PX 1.06987 37 1PY 0.00000 1.11454 38 1PZ 0.00000 0.00000 1.03068 39 15 H 1S 0.00000 0.00000 0.00000 0.84638 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84186 Gross orbital populations: 1 1 1 C 1S 1.10672 2 1PX 1.04153 3 1PY 0.99750 4 1PZ 0.99303 5 2 C 1S 1.11015 6 1PX 0.97963 7 1PY 1.07026 8 1PZ 1.00837 9 3 C 1S 1.06099 10 1PX 0.96414 11 1PY 0.96755 12 1PZ 0.96763 13 4 C 1S 1.06101 14 1PX 0.96418 15 1PY 0.96761 16 1PZ 0.96783 17 5 C 1S 1.11020 18 1PX 0.97959 19 1PY 1.07024 20 1PZ 1.00791 21 6 C 1S 1.10672 22 1PX 1.04164 23 1PY 0.99752 24 1PZ 0.99339 25 7 H 1S 0.85280 26 8 H 1S 0.84684 27 9 H 1S 0.84684 28 10 H 1S 0.85277 29 11 C 1S 1.12913 30 1PX 1.06966 31 1PY 1.11466 32 1PZ 1.03115 33 12 H 1S 0.84173 34 13 H 1S 0.84656 35 14 C 1S 1.12918 36 1PX 1.06987 37 1PY 1.11454 38 1PZ 1.03068 39 15 H 1S 0.84638 40 16 H 1S 0.84186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138786 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.168408 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.960304 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.960638 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.167934 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139265 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 0.852798 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846842 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846841 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852766 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.344609 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841727 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 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 0.846563 0.000000 0.000000 0.000000 14 C 0.000000 4.344277 0.000000 0.000000 15 H 0.000000 0.000000 0.846384 0.000000 16 H 0.000000 0.000000 0.000000 0.841858 Mulliken charges: 1 1 C -0.138786 2 C -0.168408 3 C 0.039696 4 C 0.039362 5 C -0.167934 6 C -0.139265 7 H 0.147202 8 H 0.153158 9 H 0.153159 10 H 0.147234 11 C -0.344609 12 H 0.158273 13 H 0.153437 14 C -0.344277 15 H 0.153616 16 H 0.158142 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008416 2 C -0.015250 3 C 0.039696 4 C 0.039362 5 C -0.014775 6 C 0.007969 11 C -0.032899 14 C -0.032519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3159 Y= -0.0007 Z= 0.0009 Tot= 0.3159 N-N= 1.893077018996D+02 E-N=-3.280245517245D+02 KE=-2.495370400763D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.125643 -1.116360 2 O -1.026739 -1.015558 3 O -0.997464 -0.989370 4 O -0.881731 -0.873706 5 O -0.854405 -0.849868 6 O -0.776402 -0.760224 7 O -0.714421 -0.709099 8 O -0.628953 -0.603782 9 O -0.613573 -0.575640 10 O -0.578522 -0.584181 11 O -0.521075 -0.477587 12 O -0.519741 -0.496904 13 O -0.504986 -0.485667 14 O -0.497777 -0.493354 15 O -0.497673 -0.482788 16 O -0.440129 -0.414184 17 O -0.437115 -0.422737 18 O -0.395659 -0.401466 19 O -0.392493 -0.394118 20 O -0.299390 -0.330258 21 V -0.040905 -0.297504 22 V 0.037846 -0.253490 23 V 0.038786 -0.247396 24 V 0.102754 -0.211709 25 V 0.152335 -0.173519 26 V 0.152884 -0.185822 27 V 0.177406 -0.146954 28 V 0.181877 -0.172871 29 V 0.185946 -0.192786 30 V 0.196262 -0.209411 31 V 0.197797 -0.241217 32 V 0.210407 -0.185352 33 V 0.216013 -0.215478 34 V 0.218532 -0.223709 35 V 0.220949 -0.216172 36 V 0.222568 -0.207995 37 V 0.226713 -0.187625 38 V 0.231723 -0.210966 39 V 0.234400 -0.193406 40 V 0.247708 -0.218599 Total kinetic energy from orbitals=-2.495370400763D+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 0.052176284 -0.043530939 0.000014144 2 6 -0.069449812 -0.058795481 0.000145210 3 6 0.069615341 -0.020850991 -0.000010251 4 6 0.016195301 0.071017275 -0.000028932 5 6 -0.085523861 -0.030668546 0.000014225 6 6 -0.011628016 0.066959432 -0.000095633 7 1 0.002586409 0.004618428 -0.000004924 8 1 -0.002996801 0.003983557 -0.000050035 9 1 0.001997715 -0.004632382 0.000005451 10 1 0.005289254 -0.000080056 0.000008997 11 6 -0.000879943 -0.010799987 0.000009089 12 1 0.011784020 0.000278056 0.000027836 13 1 0.009409311 -0.000144984 -0.000013442 14 6 -0.009415704 0.004390066 -0.000017169 15 1 0.004402398 0.007781476 -0.000003178 16 1 0.006438104 0.010475075 -0.000001385 ------------------------------------------------------------------- Cartesian Forces: Max 0.085523861 RMS 0.027819449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097059600 RMS 0.019255075 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 --- 0.02152 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02309 0.02323 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22493 0.24487 0.25000 Eigenvalues --- 0.25000 0.33709 0.33720 0.33725 0.33726 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.42224 Eigenvalues --- 0.42380 0.46412 0.46453 0.46466 0.46497 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-5.56524736D-02 EMin= 2.15216151D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.860 Iteration 1 RMS(Cart)= 0.09799907 RMS(Int)= 0.00196219 Iteration 2 RMS(Cart)= 0.00247064 RMS(Int)= 0.00022563 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00022563 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.03100 0.00000 -0.05464 -0.05488 2.58160 R2 2.63584 0.04753 0.00000 0.07189 0.07143 2.70728 R3 2.07796 -0.00529 0.00000 -0.01159 -0.01159 2.06637 R4 2.63562 0.06625 0.00000 0.11281 0.11302 2.74864 R5 2.07805 -0.00495 0.00000 -0.01084 -0.01084 2.06721 R6 2.63697 0.09706 0.00000 0.16745 0.16790 2.80488 R7 2.56096 0.02031 0.00000 0.02938 0.02938 2.59034 R8 2.63584 0.06611 0.00000 0.11261 0.11282 2.74866 R9 2.56096 0.02032 0.00000 0.02939 0.02939 2.59035 R10 2.63643 -0.03098 0.00000 -0.05462 -0.05485 2.58158 R11 2.07825 -0.00501 0.00000 -0.01098 -0.01098 2.06727 R12 2.07795 -0.00529 0.00000 -0.01158 -0.01158 2.06637 R13 2.02201 0.00617 0.00000 0.01241 0.01241 2.03442 R14 2.02201 0.00481 0.00000 0.00968 0.00968 2.03169 R15 2.02201 0.00457 0.00000 0.00919 0.00919 2.03120 R16 2.02201 0.00641 0.00000 0.01290 0.01290 2.03490 A1 2.09437 0.01218 0.00000 0.01739 0.01669 2.11106 A2 2.09435 -0.00602 0.00000 -0.00841 -0.00806 2.08629 A3 2.09447 -0.00616 0.00000 -0.00898 -0.00863 2.08584 A4 2.09455 0.00776 0.00000 0.02278 0.02276 2.11731 A5 2.09406 -0.00451 0.00000 -0.01390 -0.01389 2.08017 A6 2.09458 -0.00325 0.00000 -0.00888 -0.00887 2.08571 A7 2.09429 -0.01995 0.00000 -0.04019 -0.03947 2.05482 A8 2.09462 -0.00566 0.00000 -0.02393 -0.02429 2.07032 A9 2.09427 0.02562 0.00000 0.06412 0.06376 2.15804 A10 2.09429 -0.01995 0.00000 -0.04020 -0.03948 2.05481 A11 2.09407 0.02574 0.00000 0.06449 0.06413 2.15819 A12 2.09483 -0.00579 0.00000 -0.02429 -0.02465 2.07018 A13 2.09448 0.00780 0.00000 0.02286 0.02284 2.11732 A14 2.09459 -0.00329 0.00000 -0.00900 -0.00898 2.08561 A15 2.09411 -0.00451 0.00000 -0.01387 -0.01386 2.08026 A16 2.09440 0.01217 0.00000 0.01736 0.01666 2.11105 A17 2.09453 -0.00617 0.00000 -0.00901 -0.00866 2.08588 A18 2.09426 -0.00600 0.00000 -0.00835 -0.00800 2.08625 A19 2.09836 0.00809 0.00000 0.03227 0.03227 2.13063 A20 2.09241 0.00413 0.00000 0.01648 0.01648 2.10890 A21 2.09241 -0.01222 0.00000 -0.04875 -0.04875 2.04366 A22 2.09836 0.00329 0.00000 0.01312 0.01312 2.11147 A23 2.09241 0.00896 0.00000 0.03576 0.03576 2.12818 A24 2.09241 -0.01225 0.00000 -0.04888 -0.04888 2.04354 D1 0.00056 -0.00001 0.00000 -0.00014 -0.00015 0.00042 D2 3.14078 0.00003 0.00000 0.00029 0.00028 3.14106 D3 -3.14112 -0.00001 0.00000 -0.00019 -0.00019 -3.14131 D4 -0.00091 0.00002 0.00000 0.00024 0.00023 -0.00067 D5 0.00026 0.00000 0.00000 -0.00005 -0.00006 0.00020 D6 3.14140 0.00000 0.00000 0.00005 0.00005 3.14146 D7 -3.14124 0.00001 0.00000 -0.00001 -0.00001 -3.14125 D8 -0.00010 0.00001 0.00000 0.00010 0.00010 0.00000 D9 -0.00099 0.00003 0.00000 0.00029 0.00029 -0.00070 D10 3.14093 0.00001 0.00000 0.00015 0.00016 3.14108 D11 -3.14120 0.00000 0.00000 -0.00013 -0.00014 -3.14134 D12 0.00072 -0.00003 0.00000 -0.00027 -0.00027 0.00045 D13 0.00060 -0.00002 0.00000 -0.00020 -0.00020 0.00039 D14 -3.14153 -0.00001 0.00000 -0.00009 -0.00008 3.14157 D15 -3.14132 -0.00001 0.00000 -0.00008 -0.00008 -3.14140 D16 -0.00026 0.00000 0.00000 0.00004 0.00004 -0.00022 D17 3.14035 0.00002 0.00000 0.00026 0.00026 3.14061 D18 -0.00124 0.00002 0.00000 0.00024 0.00024 -0.00100 D19 -0.00091 0.00001 0.00000 0.00014 0.00014 -0.00078 D20 3.14068 0.00001 0.00000 0.00011 0.00011 3.14080 D21 0.00023 -0.00001 0.00000 -0.00004 -0.00004 0.00019 D22 -3.14158 0.00000 0.00000 0.00006 0.00006 -3.14152 D23 -3.14083 -0.00003 0.00000 -0.00018 -0.00018 -3.14101 D24 0.00054 -0.00001 0.00000 -0.00008 -0.00008 0.00046 D25 -3.14133 0.00000 0.00000 -0.00008 -0.00008 -3.14141 D26 0.00026 0.00000 0.00000 -0.00005 -0.00005 0.00022 D27 -0.00027 0.00000 0.00000 0.00003 0.00003 -0.00024 D28 3.14132 0.00000 0.00000 0.00006 0.00007 3.14139 D29 -0.00066 0.00001 0.00000 0.00015 0.00015 -0.00051 D30 3.14138 0.00001 0.00000 0.00004 0.00004 3.14143 D31 3.14116 0.00000 0.00000 0.00005 0.00005 3.14121 D32 0.00001 -0.00001 0.00000 -0.00006 -0.00006 -0.00004 Item Value Threshold Converged? Maximum Force 0.097060 0.000450 NO RMS Force 0.019255 0.000300 NO Maximum Displacement 0.422570 0.001800 NO RMS Displacement 0.098330 0.001200 NO Predicted change in Energy=-2.976032D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120653 -0.340690 0.000086 2 6 0 0.245272 -0.363809 0.000234 3 6 0 1.022121 0.865879 0.000106 4 6 0 0.280323 2.151498 -0.001114 5 6 0 -1.173079 2.094320 -0.001591 6 6 0 -1.836644 0.900191 -0.000716 7 1 0 -1.675720 -1.282811 0.000452 8 1 0 0.762462 -1.327746 0.001362 9 1 0 -1.748723 3.024569 -0.002554 10 1 0 -2.930081 0.891163 -0.000947 11 6 0 2.390069 0.778339 0.000877 12 1 0 3.018863 1.652189 -0.000068 13 1 0 2.880993 -0.178155 0.002489 14 6 0 0.888947 3.379725 -0.001335 15 1 0 0.308866 4.284621 -0.002067 16 1 0 1.960676 3.484349 -0.000820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366121 0.000000 3 C 2.459124 1.454520 0.000000 4 C 2.858975 2.515552 1.484278 0.000000 5 C 2.435575 2.837979 2.515546 1.454527 0.000000 6 C 1.432631 2.435585 2.858971 2.459130 1.366112 7 H 1.093476 2.129501 3.448944 3.952288 3.414332 8 H 2.126124 1.093920 2.208940 3.512493 3.931522 9 H 3.423368 3.931556 3.512481 2.208910 1.093952 10 H 2.188948 3.414356 3.952283 3.448933 2.129470 11 C 3.684753 2.429950 1.370747 2.517260 3.798399 12 H 4.594253 3.428857 2.145987 2.783686 4.215194 13 H 4.004947 2.642252 2.131998 3.491529 4.647543 14 C 4.228473 3.798469 2.517372 1.370753 2.429860 15 H 4.841181 4.648866 3.492354 2.133315 2.644538 16 H 4.911773 4.213186 2.781595 2.144779 3.428207 6 7 8 9 10 6 C 0.000000 7 H 2.188926 0.000000 8 H 3.423312 2.438596 0.000000 9 H 2.126197 4.307999 5.024810 0.000000 10 H 1.093474 2.509898 4.307951 2.438654 0.000000 11 C 4.228470 4.558397 2.661710 4.709051 5.321347 12 H 4.913395 5.536545 3.737829 4.961180 5.997424 13 H 4.839312 4.688699 2.410339 5.629541 5.908641 14 C 3.684689 5.321349 4.709171 2.661473 4.558280 15 H 4.007191 5.910574 5.630669 2.412758 4.691091 16 H 4.593203 5.995764 4.959031 3.737785 5.535713 11 12 13 14 15 11 C 0.000000 12 H 1.076567 0.000000 13 H 1.075123 1.835531 0.000000 14 C 3.003428 2.742430 4.077594 0.000000 15 H 4.077430 3.778066 5.150945 1.074864 0.000000 16 H 2.739867 2.115791 3.776365 1.076824 1.835460 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 -1.846417 -0.716256 0.000045 2 6 0 -0.674882 -1.418959 -0.000353 3 6 0 0.612571 -0.742133 -0.000041 4 6 0 0.612608 0.742145 -0.000194 5 6 0 -0.674827 1.419020 -0.000138 6 6 0 -1.846386 0.716375 0.000273 7 1 0 -2.798050 -1.254851 0.000059 8 1 0 -0.708688 -2.512356 -0.000010 9 1 0 -0.708486 2.512453 -0.000315 10 1 0 -2.797974 1.255046 0.000463 11 6 0 1.753661 -1.501646 0.000144 12 1 0 2.735031 -1.059030 -0.000518 13 1 0 1.700824 -2.575469 0.000986 14 6 0 1.753623 1.501783 0.000090 15 1 0 1.703449 2.575475 0.000132 16 1 0 2.734187 1.056761 0.000250 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1684289 2.3700413 1.3558451 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 186.4812285432 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-xylylene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000026 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) = 0.913479940307E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0037 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 0.022305940 -0.015536802 0.000000475 2 6 -0.025737545 -0.007988655 0.000097162 3 6 0.033408493 0.004447753 -0.000032515 4 6 0.020349218 0.026813039 0.000010533 5 6 -0.019797454 -0.018263966 0.000014981 6 6 -0.002297792 0.027090612 -0.000052398 7 1 -0.001408528 0.003143988 -0.000001638 8 1 0.001991626 0.004087605 -0.000033583 9 1 0.004538173 -0.000338712 0.000004700 10 1 0.002016166 -0.002797637 0.000007674 11 6 -0.032990119 0.005931187 -0.000018922 12 1 0.002299132 -0.001823811 0.000023144 13 1 0.004040647 0.000991579 -0.000017185 14 6 -0.010997436 -0.031720845 -0.000000428 15 1 0.002741697 0.002934784 0.000000070 16 1 -0.000462219 0.003029882 -0.000002070 ------------------------------------------------------------------- Cartesian Forces: Max 0.033408493 RMS 0.012554970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026948973 RMS 0.005962415 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= -2.33D-02 DEPred=-2.98D-02 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9995D-01 Trust test= 7.84D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02317 0.02328 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.15549 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16205 0.22000 0.22352 0.24450 0.25000 Eigenvalues --- 0.26077 0.33506 0.33713 0.33724 0.33726 Eigenvalues --- 0.37182 0.37230 0.37230 0.37249 0.39223 Eigenvalues --- 0.42371 0.44048 0.46460 0.46472 0.48197 Eigenvalues --- 0.53930 0.73706 RFO step: Lambda=-6.51827495D-03 EMin= 2.15225396D-02 Quartic linear search produced a step of 0.06209. Iteration 1 RMS(Cart)= 0.01799876 RMS(Int)= 0.00024511 Iteration 2 RMS(Cart)= 0.00022655 RMS(Int)= 0.00003832 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58160 -0.01444 -0.00341 -0.03638 -0.03982 2.54177 R2 2.70728 0.01296 0.00444 0.03356 0.03792 2.74520 R3 2.06637 -0.00199 -0.00072 -0.00695 -0.00767 2.05870 R4 2.74864 0.00927 0.00702 0.02861 0.03566 2.78430 R5 2.06721 -0.00266 -0.00067 -0.00896 -0.00963 2.05758 R6 2.80488 -0.00516 0.01042 0.00001 0.01051 2.81539 R7 2.59034 -0.02692 0.00182 -0.05035 -0.04853 2.54181 R8 2.74866 0.00927 0.00700 0.02862 0.03566 2.78431 R9 2.59035 -0.02695 0.00182 -0.05040 -0.04858 2.54177 R10 2.58158 -0.01443 -0.00341 -0.03637 -0.03981 2.54177 R11 2.06727 -0.00268 -0.00068 -0.00902 -0.00970 2.05757 R12 2.06637 -0.00199 -0.00072 -0.00695 -0.00767 2.05870 R13 2.03442 -0.00014 0.00077 0.00047 0.00124 2.03565 R14 2.03169 0.00096 0.00060 0.00336 0.00396 2.03565 R15 2.03120 0.00099 0.00057 0.00340 0.00397 2.03517 R16 2.03490 -0.00017 0.00080 0.00042 0.00122 2.03612 A1 2.11106 -0.00037 0.00104 -0.00192 -0.00100 2.11006 A2 2.08629 0.00309 -0.00050 0.01946 0.01902 2.10531 A3 2.08584 -0.00272 -0.00054 -0.01755 -0.01802 2.06782 A4 2.11731 0.00182 0.00141 0.00997 0.01138 2.12869 A5 2.08017 0.00290 -0.00086 0.01909 0.01823 2.09840 A6 2.08571 -0.00472 -0.00055 -0.02906 -0.02961 2.05610 A7 2.05482 -0.00145 -0.00245 -0.00805 -0.01038 2.04445 A8 2.07032 0.00624 -0.00151 0.02365 0.02208 2.09240 A9 2.15804 -0.00479 0.00396 -0.01560 -0.01170 2.14634 A10 2.05481 -0.00144 -0.00245 -0.00800 -0.01033 2.04448 A11 2.15819 -0.00481 0.00398 -0.01566 -0.01174 2.14645 A12 2.07018 0.00625 -0.00153 0.02367 0.02208 2.09226 A13 2.11732 0.00182 0.00142 0.00996 0.01137 2.12869 A14 2.08561 -0.00471 -0.00056 -0.02901 -0.02957 2.05604 A15 2.08026 0.00290 -0.00086 0.01906 0.01820 2.09846 A16 2.11105 -0.00038 0.00103 -0.00195 -0.00104 2.11002 A17 2.08588 -0.00272 -0.00054 -0.01756 -0.01804 2.06784 A18 2.08625 0.00310 -0.00050 0.01952 0.01908 2.10533 A19 2.13063 0.00123 0.00200 0.01039 0.01239 2.14302 A20 2.10890 0.00349 0.00102 0.02354 0.02456 2.13346 A21 2.04366 -0.00473 -0.00303 -0.03392 -0.03695 2.00671 A22 2.11147 0.00319 0.00081 0.02136 0.02218 2.13365 A23 2.12818 0.00152 0.00222 0.01245 0.01467 2.14285 A24 2.04354 -0.00471 -0.00303 -0.03382 -0.03685 2.00669 D1 0.00042 -0.00001 -0.00001 -0.00039 -0.00040 0.00002 D2 3.14106 0.00001 0.00002 0.00065 0.00068 -3.14145 D3 -3.14131 -0.00001 -0.00001 -0.00046 -0.00048 3.14139 D4 -0.00067 0.00001 0.00001 0.00058 0.00060 -0.00007 D5 0.00020 0.00000 0.00000 -0.00017 -0.00017 0.00003 D6 3.14146 0.00000 0.00000 0.00016 0.00016 -3.14157 D7 -3.14125 0.00000 0.00000 -0.00010 -0.00010 -3.14135 D8 0.00000 0.00001 0.00001 0.00022 0.00023 0.00023 D9 -0.00070 0.00002 0.00002 0.00067 0.00069 -0.00001 D10 3.14108 0.00001 0.00001 0.00043 0.00043 3.14152 D11 -3.14134 -0.00001 -0.00001 -0.00040 -0.00039 3.14145 D12 0.00045 -0.00002 -0.00002 -0.00064 -0.00065 -0.00021 D13 0.00039 -0.00001 -0.00001 -0.00042 -0.00043 -0.00004 D14 3.14157 0.00000 -0.00001 -0.00014 -0.00015 3.14142 D15 -3.14140 0.00000 0.00000 -0.00016 -0.00016 -3.14156 D16 -0.00022 0.00000 0.00000 0.00012 0.00012 -0.00010 D17 3.14061 0.00002 0.00002 0.00069 0.00071 3.14132 D18 -0.00100 0.00002 0.00001 0.00065 0.00066 -0.00034 D19 -0.00078 0.00001 0.00001 0.00043 0.00044 -0.00034 D20 3.14080 0.00001 0.00001 0.00039 0.00039 3.14119 D21 0.00019 0.00000 0.00000 -0.00010 -0.00011 0.00009 D22 -3.14152 0.00000 0.00000 0.00009 0.00009 -3.14143 D23 -3.14101 -0.00001 -0.00001 -0.00036 -0.00037 -3.14138 D24 0.00046 0.00000 0.00000 -0.00017 -0.00018 0.00029 D25 -3.14141 0.00000 -0.00001 -0.00014 -0.00015 -3.14156 D26 0.00022 0.00000 0.00000 -0.00013 -0.00013 0.00009 D27 -0.00024 0.00000 0.00000 0.00013 0.00014 -0.00010 D28 3.14139 0.00000 0.00000 0.00015 0.00015 3.14154 D29 -0.00051 0.00001 0.00001 0.00041 0.00042 -0.00009 D30 3.14143 0.00000 0.00000 0.00009 0.00009 3.14152 D31 3.14121 0.00001 0.00000 0.00022 0.00022 3.14143 D32 -0.00004 0.00000 0.00000 -0.00010 -0.00010 -0.00015 Item Value Threshold Converged? Maximum Force 0.026949 0.000450 NO RMS Force 0.005962 0.000300 NO Maximum Displacement 0.068849 0.001800 NO RMS Displacement 0.018020 0.001200 NO Predicted change in Energy=-3.280119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116496 -0.349734 0.000203 2 6 0 0.228379 -0.371294 0.000694 3 6 0 1.028323 0.866029 0.000170 4 6 0 0.283883 2.156544 -0.000953 5 6 0 -1.187704 2.083569 -0.001491 6 6 0 -1.842381 0.908605 -0.000897 7 1 0 -1.686425 -1.278178 0.000419 8 1 0 0.761410 -1.320723 0.001379 9 1 0 -1.742632 3.020362 -0.002465 10 1 0 -2.931423 0.880076 -0.001244 11 6 0 2.371551 0.795697 0.000783 12 1 0 3.001422 1.669578 0.000195 13 1 0 2.897752 -0.144256 0.001964 14 6 0 0.895332 3.354576 -0.001329 15 1 0 0.345299 4.280493 -0.002111 16 1 0 1.967404 3.462291 -0.000922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345048 0.000000 3 C 2.465427 1.473391 0.000000 4 C 2.870974 2.528448 1.489839 0.000000 5 C 2.434346 2.834017 2.528475 1.473395 0.000000 6 C 1.452697 2.434377 2.871020 2.465431 1.345045 7 H 1.089416 2.118706 3.459405 3.959726 3.398540 8 H 2.114084 1.088824 2.202982 3.509903 3.922788 9 H 3.427769 3.922783 3.509893 2.202940 1.088819 10 H 2.192349 3.398571 3.959772 3.459416 2.118715 11 C 3.671305 2.440298 1.345068 2.492041 3.785091 12 H 4.586378 3.443098 2.130448 2.760825 4.209533 13 H 4.019504 2.679011 2.124957 3.482240 4.653404 14 C 4.215373 3.785094 2.492098 1.345047 2.440183 15 H 4.855497 4.653257 3.482110 2.124837 2.678912 16 H 4.903262 4.209583 2.760878 2.130545 3.443193 6 7 8 9 10 6 C 0.000000 7 H 2.192337 0.000000 8 H 3.427774 2.448206 0.000000 9 H 2.114112 4.298908 5.011513 0.000000 10 H 1.089416 2.491602 4.298900 2.448275 0.000000 11 C 4.215444 4.557206 2.659283 4.677141 5.303646 12 H 4.903214 5.537615 3.736248 4.932613 5.985145 13 H 4.855655 4.722337 2.438858 5.616759 5.918492 14 C 3.671219 5.303572 4.677217 2.659051 4.557105 15 H 4.019400 5.918338 5.616652 2.438727 4.722261 16 H 4.586477 5.985191 4.932712 3.736264 5.537720 11 12 13 14 15 11 C 0.000000 12 H 1.077221 0.000000 13 H 1.077218 1.816794 0.000000 14 C 2.954165 2.697191 4.031317 0.000000 15 H 4.031068 3.724496 5.108173 1.076967 0.000000 16 H 2.697047 2.069545 3.724612 1.077470 1.816777 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 -1.843520 -0.726384 0.000058 2 6 0 -0.689328 -1.417032 0.000004 3 6 0 0.621837 -0.744927 -0.000051 4 6 0 0.621795 0.744912 -0.000060 5 6 0 -0.689392 1.416985 -0.000062 6 6 0 -1.843566 0.726312 0.000044 7 1 0 -2.801108 -1.245858 -0.000091 8 1 0 -0.701989 -2.505783 -0.000125 9 1 0 -0.702013 2.505730 -0.000222 10 1 0 -2.801176 1.245744 0.000110 11 6 0 1.750233 -1.477000 -0.000014 12 1 0 2.732481 -1.034739 -0.000296 13 1 0 1.736390 -2.554129 0.000363 14 6 0 1.750049 1.477165 0.000083 15 1 0 1.736235 2.554044 0.000107 16 1 0 2.732525 1.034805 0.000135 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2062426 2.3652896 1.3611502 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 186.7403349694 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-xylylene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000045 Ang= -0.01 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) = 0.877622823546E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-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 -0.001801515 -0.003608114 -0.000009786 2 6 0.001264896 0.001157212 -0.000002619 3 6 0.000033638 0.000056932 0.000006796 4 6 0.000041161 -0.000013021 0.000001738 5 6 0.001632537 0.000510983 -0.000007440 6 6 -0.004022088 0.000247367 0.000002958 7 1 -0.002170233 0.001059420 0.000005803 8 1 0.002784928 0.000811667 0.000004285 9 1 0.002089123 0.002003256 0.000003363 10 1 -0.000167980 -0.002409207 0.000000151 11 6 -0.005185920 0.000667547 -0.000000054 12 1 0.002436687 -0.000234232 0.000005904 13 1 0.002603641 0.000148889 -0.000007782 14 6 -0.001814711 -0.004894301 -0.000004258 15 1 0.001371378 0.002280020 0.000000985 16 1 0.000904458 0.002215582 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.005185920 RMS 0.001750104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004914366 RMS 0.001493088 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= -3.59D-03 DEPred=-3.28D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 8.4853D-01 4.4520D-01 Trust test= 1.09D+00 RLast= 1.48D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02318 0.02330 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.11705 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.16221 0.22000 0.22229 0.24449 0.25000 Eigenvalues --- 0.26060 0.33712 0.33718 0.33726 0.33803 Eigenvalues --- 0.36882 0.37230 0.37230 0.37241 0.42364 Eigenvalues --- 0.42682 0.45793 0.46465 0.47837 0.51504 Eigenvalues --- 0.53930 0.74023 RFO step: Lambda=-7.36696340D-04 EMin= 2.15229246D-02 Quartic linear search produced a step of 0.07991. Iteration 1 RMS(Cart)= 0.01183570 RMS(Int)= 0.00011154 Iteration 2 RMS(Cart)= 0.00011316 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54177 0.00491 -0.00318 0.00961 0.00642 2.54820 R2 2.74520 0.00192 0.00303 0.00745 0.01048 2.75568 R3 2.05870 0.00023 -0.00061 0.00032 -0.00029 2.05841 R4 2.78430 -0.00043 0.00285 0.00232 0.00517 2.78948 R5 2.05758 0.00066 -0.00077 0.00166 0.00089 2.05847 R6 2.81539 -0.00198 0.00084 -0.00020 0.00064 2.81603 R7 2.54181 -0.00018 -0.00388 0.00004 -0.00384 2.53797 R8 2.78431 -0.00042 0.00285 0.00234 0.00519 2.78951 R9 2.54177 -0.00015 -0.00388 0.00010 -0.00378 2.53799 R10 2.54177 0.00491 -0.00318 0.00961 0.00643 2.54820 R11 2.05757 0.00066 -0.00078 0.00167 0.00089 2.05846 R12 2.05870 0.00023 -0.00061 0.00032 -0.00030 2.05840 R13 2.03565 0.00123 0.00010 0.00390 0.00400 2.03965 R14 2.03565 0.00114 0.00032 0.00358 0.00389 2.03954 R15 2.03517 0.00126 0.00032 0.00390 0.00421 2.03939 R16 2.03612 0.00112 0.00010 0.00359 0.00369 2.03981 A1 2.11006 -0.00132 -0.00008 -0.00369 -0.00377 2.10628 A2 2.10531 0.00314 0.00152 0.01825 0.01977 2.12508 A3 2.06782 -0.00181 -0.00144 -0.01456 -0.01600 2.05182 A4 2.12869 0.00060 0.00091 0.00381 0.00472 2.13341 A5 2.09840 0.00261 0.00146 0.01727 0.01873 2.11713 A6 2.05610 -0.00321 -0.00237 -0.02109 -0.02345 2.03265 A7 2.04445 0.00072 -0.00083 -0.00012 -0.00094 2.04350 A8 2.09240 0.00060 0.00176 0.00283 0.00460 2.09700 A9 2.14634 -0.00133 -0.00093 -0.00272 -0.00365 2.14268 A10 2.04448 0.00072 -0.00083 -0.00015 -0.00097 2.04350 A11 2.14645 -0.00134 -0.00094 -0.00278 -0.00372 2.14273 A12 2.09226 0.00063 0.00176 0.00293 0.00469 2.09695 A13 2.12869 0.00060 0.00091 0.00381 0.00472 2.13341 A14 2.05604 -0.00320 -0.00236 -0.02104 -0.02340 2.03264 A15 2.09846 0.00260 0.00145 0.01723 0.01868 2.11714 A16 2.11002 -0.00132 -0.00008 -0.00367 -0.00375 2.10626 A17 2.06784 -0.00182 -0.00144 -0.01458 -0.01602 2.05182 A18 2.10533 0.00313 0.00152 0.01824 0.01977 2.12510 A19 2.14302 0.00128 0.00099 0.00961 0.01060 2.15362 A20 2.13346 0.00175 0.00196 0.01218 0.01415 2.14760 A21 2.00671 -0.00303 -0.00295 -0.02180 -0.02475 1.98196 A22 2.13365 0.00174 0.00177 0.01204 0.01381 2.14747 A23 2.14285 0.00128 0.00117 0.00975 0.01093 2.15378 A24 2.00669 -0.00302 -0.00294 -0.02180 -0.02474 1.98194 D1 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00000 D2 -3.14145 0.00000 0.00005 -0.00016 -0.00010 -3.14155 D3 3.14139 0.00000 -0.00004 0.00023 0.00019 3.14158 D4 -0.00007 0.00000 0.00005 0.00006 0.00011 0.00004 D5 0.00003 0.00000 -0.00001 0.00005 0.00003 0.00007 D6 -3.14157 0.00000 0.00001 0.00004 0.00005 -3.14152 D7 -3.14135 0.00000 -0.00001 -0.00016 -0.00017 -3.14152 D8 0.00023 0.00000 0.00002 -0.00017 -0.00015 0.00008 D9 -0.00001 0.00000 0.00006 -0.00005 0.00001 -0.00001 D10 3.14152 0.00000 0.00003 0.00001 0.00005 3.14156 D11 3.14145 0.00000 -0.00003 0.00012 0.00009 3.14154 D12 -0.00021 0.00000 -0.00005 0.00018 0.00013 -0.00007 D13 -0.00004 0.00000 -0.00003 0.00003 -0.00001 -0.00004 D14 3.14142 0.00000 -0.00001 0.00007 0.00005 3.14148 D15 -3.14156 0.00000 -0.00001 -0.00004 -0.00005 3.14157 D16 -0.00010 0.00000 0.00001 0.00000 0.00001 -0.00009 D17 3.14132 0.00000 0.00006 0.00010 0.00016 3.14148 D18 -0.00034 0.00001 0.00005 0.00024 0.00030 -0.00004 D19 -0.00034 0.00000 0.00003 0.00017 0.00021 -0.00013 D20 3.14119 0.00001 0.00003 0.00031 0.00034 3.14153 D21 0.00009 0.00000 -0.00001 0.00003 0.00002 0.00011 D22 -3.14143 0.00000 0.00001 -0.00009 -0.00008 -3.14151 D23 -3.14138 0.00000 -0.00003 -0.00001 -0.00004 -3.14141 D24 0.00029 0.00000 -0.00001 -0.00013 -0.00014 0.00015 D25 -3.14156 0.00000 -0.00001 0.00003 0.00002 -3.14154 D26 0.00009 0.00000 -0.00001 -0.00005 -0.00006 0.00003 D27 -0.00010 0.00000 0.00001 0.00007 0.00009 -0.00001 D28 3.14154 0.00000 0.00001 -0.00001 0.00001 3.14155 D29 -0.00009 0.00000 0.00003 -0.00007 -0.00004 -0.00013 D30 3.14152 0.00000 0.00001 -0.00006 -0.00005 3.14146 D31 3.14143 0.00000 0.00002 0.00005 0.00007 3.14150 D32 -0.00015 0.00000 -0.00001 0.00006 0.00006 -0.00009 Item Value Threshold Converged? Maximum Force 0.004914 0.000450 NO RMS Force 0.001493 0.000300 NO Maximum Displacement 0.043386 0.001800 NO RMS Displacement 0.011828 0.001200 NO Predicted change in Energy=-3.982740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124741 -0.357690 0.000156 2 6 0 0.223605 -0.374239 0.000694 3 6 0 1.026233 0.864609 0.000201 4 6 0 0.281652 2.155432 -0.000939 5 6 0 -1.192609 2.080921 -0.001533 6 6 0 -1.853376 0.905465 -0.000948 7 1 0 -1.709384 -1.276756 0.000516 8 1 0 0.778088 -1.311849 0.001476 9 1 0 -1.726600 3.030345 -0.002441 10 1 0 -2.941666 0.859523 -0.001274 11 6 0 2.367679 0.799253 0.000800 12 1 0 3.004876 1.670430 0.000385 13 1 0 2.911544 -0.132976 0.001683 14 6 0 0.896660 3.349390 -0.001348 15 1 0 0.361860 4.286756 -0.002121 16 1 0 1.969872 3.465018 -0.000912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348447 0.000000 3 C 2.474005 1.476129 0.000000 4 C 2.879883 2.530338 1.490177 0.000000 5 C 2.439556 2.834339 2.530351 1.476143 0.000000 6 C 1.458243 2.439569 2.879899 2.474018 1.348447 7 H 1.089262 2.133303 3.474053 3.967889 3.397213 8 H 2.128656 1.089295 2.190559 3.502641 3.923588 9 H 3.441079 3.923583 3.502643 2.190560 1.089290 10 H 2.186968 3.397221 3.967903 3.474070 2.133311 11 C 3.679064 2.444205 1.343037 2.488118 3.783956 12 H 4.600761 3.451977 2.136440 2.766075 4.217509 13 H 4.042536 2.698745 2.132973 3.486136 4.663198 14 C 4.222382 3.783970 2.488158 1.343046 2.444189 15 H 4.876563 4.663046 3.486042 2.132833 2.698533 16 H 4.918305 4.217742 2.766331 2.136610 3.452102 6 7 8 9 10 6 C 0.000000 7 H 2.186967 0.000000 8 H 3.441089 2.487719 0.000000 9 H 2.128659 4.307137 5.012796 0.000000 10 H 1.089259 2.466214 4.307137 2.487741 0.000000 11 C 4.222392 4.575179 2.642642 4.662714 5.309688 12 H 4.918108 5.559690 3.721905 4.923031 6.001578 13 H 4.876764 4.760379 2.437494 5.614178 5.936761 14 C 3.679059 5.309680 4.662749 2.642591 4.575171 15 H 4.042326 5.936559 5.614058 2.437259 4.760169 16 H 4.600928 6.001779 4.923293 3.721941 5.559839 11 12 13 14 15 11 C 0.000000 12 H 1.079338 0.000000 13 H 1.079278 1.805820 0.000000 14 C 2.943994 2.695085 4.023262 0.000000 15 H 4.023183 3.718965 5.102444 1.079198 0.000000 16 H 2.695284 2.071661 3.719182 1.079423 1.805813 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 -1.850949 -0.729116 0.000030 2 6 0 -0.691256 -1.417173 0.000008 3 6 0 0.623005 -0.745105 -0.000023 4 6 0 0.623015 0.745072 -0.000037 5 6 0 -0.691248 1.417166 -0.000078 6 6 0 -1.850951 0.729127 0.000026 7 1 0 -2.816603 -1.233102 0.000042 8 1 0 -0.679444 -2.506404 -0.000032 9 1 0 -0.679407 2.506392 -0.000165 10 1 0 -2.816604 1.233112 0.000114 11 6 0 1.752335 -1.471991 -0.000011 12 1 0 2.739583 -1.035746 -0.000131 13 1 0 1.757638 -2.551256 0.000057 14 6 0 1.752326 1.472003 0.000064 15 1 0 1.757440 2.551188 0.000105 16 1 0 2.739737 1.035915 0.000136 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2129305 2.3512352 1.3576798 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 186.5809051781 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-xylylene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 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) = 0.873399153463E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-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 0.001972642 0.000328581 0.000002791 2 6 -0.001275865 0.001889162 -0.000003826 3 6 -0.003172403 -0.000120589 0.000000617 4 6 -0.001686025 -0.002680889 0.000000687 5 6 0.001003495 -0.002053096 0.000003591 6 6 0.001277172 0.001543753 -0.000000840 7 1 -0.000134105 0.000536358 -0.000000329 8 1 0.000419336 0.000015896 0.000001632 9 1 0.000221569 0.000356256 0.000000841 10 1 0.000396783 -0.000383953 -0.000002077 11 6 -0.000724619 -0.000187473 -0.000005745 12 1 0.000743749 -0.000159350 0.000003720 13 1 0.000700754 0.000248669 0.000000134 14 6 -0.000483527 -0.000564676 0.000000658 15 1 0.000552943 0.000526207 -0.000001128 16 1 0.000188102 0.000705145 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.003172403 RMS 0.000944980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002459425 RMS 0.000682189 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= -4.22D-04 DEPred=-3.98D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.36D-02 DXNew= 8.4853D-01 2.2095D-01 Trust test= 1.06D+00 RLast= 7.36D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02318 0.02331 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.08972 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16022 Eigenvalues --- 0.16388 0.22000 0.22433 0.24449 0.25000 Eigenvalues --- 0.26424 0.33713 0.33722 0.33726 0.33780 Eigenvalues --- 0.36818 0.37230 0.37230 0.37240 0.42360 Eigenvalues --- 0.43947 0.45871 0.46465 0.47616 0.53930 Eigenvalues --- 0.58217 0.76392 RFO step: Lambda=-9.40471560D-05 EMin= 2.15230255D-02 Quartic linear search produced a step of 0.08684. Iteration 1 RMS(Cart)= 0.00305131 RMS(Int)= 0.00000887 Iteration 2 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54820 -0.00229 0.00056 -0.00582 -0.00526 2.54294 R2 2.75568 -0.00089 0.00091 -0.00093 -0.00002 2.75566 R3 2.05841 -0.00038 -0.00003 -0.00137 -0.00140 2.05701 R4 2.78948 -0.00245 0.00045 -0.00441 -0.00396 2.78551 R5 2.05847 0.00020 0.00008 0.00051 0.00058 2.05905 R6 2.81603 -0.00205 0.00006 -0.00331 -0.00326 2.81277 R7 2.53797 0.00072 -0.00033 0.00130 0.00097 2.53894 R8 2.78951 -0.00246 0.00045 -0.00443 -0.00398 2.78552 R9 2.53799 0.00071 -0.00033 0.00128 0.00095 2.53894 R10 2.54820 -0.00229 0.00056 -0.00582 -0.00526 2.54294 R11 2.05846 0.00020 0.00008 0.00051 0.00059 2.05905 R12 2.05840 -0.00038 -0.00003 -0.00137 -0.00140 2.05700 R13 2.03965 0.00031 0.00035 0.00112 0.00147 2.04112 R14 2.03954 0.00014 0.00034 0.00061 0.00095 2.04049 R15 2.03939 0.00018 0.00037 0.00074 0.00111 2.04050 R16 2.03981 0.00026 0.00032 0.00098 0.00130 2.04111 A1 2.10628 0.00000 -0.00033 0.00028 -0.00005 2.10624 A2 2.12508 0.00041 0.00172 0.00319 0.00490 2.12999 A3 2.05182 -0.00041 -0.00139 -0.00347 -0.00486 2.04696 A4 2.13341 -0.00022 0.00041 -0.00064 -0.00023 2.13318 A5 2.11713 0.00049 0.00163 0.00350 0.00512 2.12225 A6 2.03265 -0.00027 -0.00204 -0.00286 -0.00490 2.02775 A7 2.04350 0.00022 -0.00008 0.00035 0.00027 2.04377 A8 2.09700 -0.00015 0.00040 -0.00061 -0.00022 2.09678 A9 2.14268 -0.00007 -0.00032 0.00027 -0.00005 2.14263 A10 2.04350 0.00022 -0.00008 0.00035 0.00026 2.04377 A11 2.14273 -0.00007 -0.00032 0.00024 -0.00009 2.14265 A12 2.09695 -0.00014 0.00041 -0.00058 -0.00018 2.09677 A13 2.13341 -0.00022 0.00041 -0.00064 -0.00023 2.13318 A14 2.03264 -0.00027 -0.00203 -0.00285 -0.00488 2.02776 A15 2.11714 0.00049 0.00162 0.00349 0.00511 2.12225 A16 2.10626 0.00001 -0.00033 0.00030 -0.00003 2.10623 A17 2.05182 -0.00042 -0.00139 -0.00347 -0.00486 2.04696 A18 2.12510 0.00041 0.00172 0.00317 0.00489 2.12999 A19 2.15362 0.00045 0.00092 0.00374 0.00466 2.15828 A20 2.14760 0.00052 0.00123 0.00419 0.00542 2.15303 A21 1.98196 -0.00097 -0.00215 -0.00793 -0.01008 1.97188 A22 2.14747 0.00054 0.00120 0.00429 0.00549 2.15295 A23 2.15378 0.00042 0.00095 0.00363 0.00458 2.15836 A24 1.98194 -0.00097 -0.00215 -0.00792 -0.01007 1.97187 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -3.14155 0.00000 -0.00001 0.00000 -0.00001 -3.14156 D3 3.14158 0.00000 0.00002 -0.00002 0.00000 3.14158 D4 0.00004 0.00000 0.00001 -0.00003 -0.00002 0.00002 D5 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D6 -3.14152 0.00000 0.00000 -0.00006 -0.00006 -3.14158 D7 -3.14152 0.00000 -0.00001 -0.00003 -0.00004 -3.14156 D8 0.00008 0.00000 -0.00001 -0.00004 -0.00005 0.00003 D9 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D10 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D11 3.14154 0.00000 0.00001 0.00003 0.00004 3.14158 D12 -0.00007 0.00000 0.00001 0.00004 0.00005 -0.00002 D13 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D14 3.14148 0.00000 0.00000 0.00002 0.00003 3.14151 D15 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D16 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00007 D17 3.14148 0.00000 0.00001 0.00012 0.00014 -3.14157 D18 -0.00004 0.00000 0.00003 0.00001 0.00004 0.00000 D19 -0.00013 0.00000 0.00002 0.00013 0.00015 0.00001 D20 3.14153 0.00000 0.00003 0.00002 0.00004 3.14157 D21 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00009 D22 -3.14151 0.00000 -0.00001 0.00000 0.00000 -3.14152 D23 -3.14141 0.00000 0.00000 -0.00007 -0.00007 -3.14148 D24 0.00015 0.00000 -0.00001 -0.00003 -0.00005 0.00010 D25 -3.14154 0.00000 0.00000 -0.00006 -0.00005 -3.14159 D26 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00002 D27 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 D28 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D29 -0.00013 0.00000 0.00000 0.00006 0.00006 -0.00006 D30 3.14146 0.00000 0.00000 0.00007 0.00007 3.14153 D31 3.14150 0.00000 0.00001 0.00003 0.00004 3.14154 D32 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 Item Value Threshold Converged? Maximum Force 0.002459 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.008943 0.001800 NO RMS Displacement 0.003054 0.001200 NO Predicted change in Energy=-4.965264D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123819 -0.357160 0.000162 2 6 0 0.221745 -0.373613 0.000704 3 6 0 1.022895 0.863693 0.000206 4 6 0 0.279169 2.153020 -0.000909 5 6 0 -1.193007 2.078996 -0.001498 6 6 0 -1.852447 0.905987 -0.000961 7 1 0 -1.712518 -1.272753 0.000521 8 1 0 0.781225 -1.308609 0.001511 9 1 0 -1.722262 3.031424 -0.002386 10 1 0 -2.939761 0.854791 -0.001344 11 6 0 2.364859 0.798388 0.000773 12 1 0 3.006521 1.667246 0.000479 13 1 0 2.914077 -0.131279 0.001599 14 6 0 0.894505 3.347376 -0.001351 15 1 0 0.364644 4.288216 -0.002158 16 1 0 1.967867 3.467910 -0.000954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345664 0.000000 3 C 2.469588 1.474031 0.000000 4 C 2.875653 2.527286 1.488454 0.000000 5 C 2.437139 2.831398 2.527288 1.474036 0.000000 6 C 1.458232 2.437139 2.875653 2.469591 1.345664 7 H 1.088521 2.133033 3.470863 3.962669 3.391772 8 H 2.129424 1.089604 2.185704 3.497848 3.920901 9 H 3.441024 3.920899 3.497850 2.185708 1.089602 10 H 2.183226 3.391769 3.962667 3.470866 2.133033 11 C 3.675073 2.442647 1.343551 2.486992 3.781318 12 H 4.599775 3.452547 2.140203 2.770276 4.219665 13 H 4.044209 2.703216 2.136946 3.487229 4.664060 14 C 4.218675 3.781318 2.487000 1.343549 2.442640 15 H 4.878016 4.664019 3.487214 2.136906 2.703133 16 H 4.918300 4.219744 2.770364 2.140242 3.452565 6 7 8 9 10 6 C 0.000000 7 H 2.183229 0.000000 8 H 3.441027 2.494001 0.000000 9 H 2.129421 4.304189 5.010324 0.000000 10 H 1.088519 2.456129 4.304189 2.494001 0.000000 11 C 4.218678 4.573252 2.635780 4.657361 5.304920 12 H 4.918240 5.559940 3.715866 4.921623 6.001530 13 H 4.878081 4.765328 2.436219 5.612338 5.936309 14 C 3.675068 5.304919 4.657364 2.635772 4.573246 15 H 4.044128 5.936243 5.612308 2.436124 4.765239 16 H 4.599809 6.001593 4.921713 3.715854 5.559964 11 12 13 14 15 11 C 0.000000 12 H 1.080113 0.000000 13 H 1.079779 1.800899 0.000000 14 C 2.942666 2.698787 4.022402 0.000000 15 H 4.022407 3.721425 5.102113 1.079784 0.000000 16 H 2.698879 2.078748 3.721488 1.080109 1.800896 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 -1.848732 -0.729114 0.000031 2 6 0 -0.691403 -1.415700 0.000019 3 6 0 0.620809 -0.744233 -0.000016 4 6 0 0.620815 0.744221 -0.000013 5 6 0 -0.691397 1.415698 -0.000055 6 6 0 -1.848730 0.729118 0.000003 7 1 0 -2.816166 -1.228063 0.000046 8 1 0 -0.673958 -2.505164 0.000007 9 1 0 -0.673950 2.505160 -0.000125 10 1 0 -2.816162 1.228067 0.000027 11 6 0 1.750611 -1.471336 -0.000033 12 1 0 2.740569 -1.039333 -0.000034 13 1 0 1.761829 -2.551056 -0.000018 14 6 0 1.750610 1.471330 0.000054 15 1 0 1.761742 2.551057 0.000059 16 1 0 2.740601 1.039415 0.000095 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2170668 2.3554296 1.3598168 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 186.6623683533 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-xylylene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.872958137151E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-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 -0.001036273 -0.000040587 0.000000087 2 6 0.001599684 0.000398354 -0.000002360 3 6 -0.000542042 0.000464310 0.000000812 4 6 0.000130628 -0.000706211 0.000000491 5 6 0.001147923 0.001183676 0.000000221 6 6 -0.000552750 -0.000877097 0.000000285 7 1 -0.000056758 -0.000133613 0.000000533 8 1 -0.000008433 -0.000339231 0.000001243 9 1 -0.000298090 0.000163429 0.000000606 10 1 -0.000144966 0.000018054 -0.000001113 11 6 -0.000116974 -0.000023323 0.000001801 12 1 -0.000022834 -0.000101972 -0.000001054 13 1 -0.000033697 0.000154130 -0.000000767 14 6 -0.000085275 -0.000082967 -0.000001707 15 1 0.000119737 -0.000103666 0.000000491 16 1 -0.000099879 0.000026715 0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599684 RMS 0.000432655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001178901 RMS 0.000243477 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= -4.41D-05 DEPred=-4.97D-05 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 8.4853D-01 7.4151D-02 Trust test= 8.88D-01 RLast= 2.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02318 0.02331 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.09287 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16039 Eigenvalues --- 0.16662 0.22000 0.22274 0.24449 0.25000 Eigenvalues --- 0.26302 0.33487 0.33715 0.33726 0.33814 Eigenvalues --- 0.37010 0.37209 0.37230 0.37231 0.41410 Eigenvalues --- 0.42355 0.43834 0.46465 0.47263 0.53930 Eigenvalues --- 0.68822 0.76230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.03691183D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89775 0.10225 Iteration 1 RMS(Cart)= 0.00067279 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54294 0.00118 0.00054 0.00143 0.00196 2.54490 R2 2.75566 0.00017 0.00000 0.00005 0.00005 2.75571 R3 2.05701 0.00014 0.00014 0.00018 0.00032 2.05733 R4 2.78551 -0.00025 0.00041 -0.00140 -0.00099 2.78452 R5 2.05905 0.00029 -0.00006 0.00086 0.00080 2.05985 R6 2.81277 -0.00061 0.00033 -0.00175 -0.00142 2.81135 R7 2.53894 -0.00017 -0.00010 0.00021 0.00011 2.53905 R8 2.78552 -0.00025 0.00041 -0.00140 -0.00100 2.78453 R9 2.53894 -0.00017 -0.00010 0.00021 0.00011 2.53905 R10 2.54294 0.00118 0.00054 0.00143 0.00196 2.54490 R11 2.05905 0.00029 -0.00006 0.00086 0.00080 2.05985 R12 2.05700 0.00014 0.00014 0.00018 0.00032 2.05733 R13 2.04112 -0.00010 -0.00015 -0.00009 -0.00024 2.04088 R14 2.04049 -0.00015 -0.00010 -0.00031 -0.00041 2.04008 R15 2.04050 -0.00015 -0.00011 -0.00029 -0.00041 2.04009 R16 2.04111 -0.00010 -0.00013 -0.00011 -0.00024 2.04087 A1 2.10624 -0.00014 0.00000 -0.00003 -0.00002 2.10621 A2 2.12999 0.00005 -0.00050 0.00011 -0.00039 2.12960 A3 2.04696 0.00010 0.00050 -0.00009 0.00041 2.04737 A4 2.13318 -0.00018 0.00002 -0.00086 -0.00084 2.13234 A5 2.12225 -0.00010 -0.00052 -0.00045 -0.00098 2.12127 A6 2.02775 0.00028 0.00050 0.00132 0.00182 2.02957 A7 2.04377 0.00032 -0.00003 0.00089 0.00086 2.04463 A8 2.09678 -0.00013 0.00002 -0.00058 -0.00056 2.09622 A9 2.14263 -0.00019 0.00001 -0.00031 -0.00030 2.14233 A10 2.04377 0.00032 -0.00003 0.00089 0.00086 2.04463 A11 2.14265 -0.00020 0.00001 -0.00032 -0.00031 2.14234 A12 2.09677 -0.00013 0.00002 -0.00057 -0.00056 2.09622 A13 2.13318 -0.00018 0.00002 -0.00086 -0.00084 2.13234 A14 2.02776 0.00028 0.00050 0.00132 0.00182 2.02957 A15 2.12225 -0.00010 -0.00052 -0.00045 -0.00098 2.12127 A16 2.10623 -0.00014 0.00000 -0.00003 -0.00002 2.10621 A17 2.04696 0.00010 0.00050 -0.00008 0.00041 2.04737 A18 2.12999 0.00004 -0.00050 0.00011 -0.00039 2.12960 A19 2.15828 0.00002 -0.00048 0.00062 0.00015 2.15843 A20 2.15303 0.00004 -0.00055 0.00065 0.00009 2.15312 A21 1.97188 -0.00006 0.00103 -0.00127 -0.00024 1.97164 A22 2.15295 0.00005 -0.00056 0.00072 0.00016 2.15311 A23 2.15836 0.00001 -0.00047 0.00055 0.00008 2.15844 A24 1.97187 -0.00006 0.00103 -0.00127 -0.00024 1.97164 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 D6 -3.14158 0.00000 0.00001 -0.00003 -0.00002 3.14158 D7 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D8 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00001 D9 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D10 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D11 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D12 -0.00002 0.00000 -0.00001 0.00003 0.00003 0.00000 D13 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D14 3.14151 0.00000 0.00000 0.00001 0.00001 3.14152 D15 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14154 D16 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D17 -3.14157 0.00000 -0.00001 -0.00002 -0.00003 3.14159 D18 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D19 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D20 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D21 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D22 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D23 -3.14148 0.00000 0.00001 -0.00003 -0.00002 -3.14151 D24 0.00010 0.00000 0.00000 -0.00002 -0.00001 0.00009 D25 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D26 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D27 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D28 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D29 -0.00006 0.00000 -0.00001 0.00003 0.00003 -0.00004 D30 3.14153 0.00000 -0.00001 0.00003 0.00003 3.14156 D31 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D32 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 Item Value Threshold Converged? Maximum Force 0.001179 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.001880 0.001800 NO RMS Displacement 0.000673 0.001200 YES Predicted change in Energy=-4.554222D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123954 -0.357259 0.000164 2 6 0 0.222649 -0.373687 0.000710 3 6 0 1.022439 0.863873 0.000216 4 6 0 0.279083 2.152545 -0.000902 5 6 0 -1.192629 2.079811 -0.001489 6 6 0 -1.852601 0.905909 -0.000970 7 1 0 -1.712366 -1.273239 0.000523 8 1 0 0.781456 -1.309576 0.001535 9 1 0 -1.723001 3.032102 -0.002370 10 1 0 -2.940107 0.855150 -0.001377 11 6 0 2.364479 0.798977 0.000774 12 1 0 3.005928 1.667835 0.000453 13 1 0 2.913957 -0.130284 0.001585 14 6 0 0.894807 3.346765 -0.001352 15 1 0 0.365484 4.287660 -0.002156 16 1 0 1.968068 3.467047 -0.000948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346703 0.000000 3 C 2.469447 1.473506 0.000000 4 C 2.875349 2.526863 1.487701 0.000000 5 C 2.438039 2.832432 2.526863 1.473508 0.000000 6 C 1.458260 2.438038 2.875348 2.469448 1.346703 7 H 1.088691 2.133888 3.470794 3.962559 3.393093 8 H 2.130140 1.090025 2.186768 3.498381 3.922368 9 H 3.441894 3.922367 3.498381 2.186770 1.090024 10 H 2.183656 3.393092 3.962557 3.470795 2.133888 11 C 3.675058 2.441839 1.343608 2.486167 3.780682 12 H 4.599667 3.451732 2.140229 2.769590 4.218721 13 H 4.044286 2.702293 2.136864 3.486241 4.663537 14 C 4.218435 3.780683 2.486171 1.343606 2.441835 15 H 4.877879 4.663536 3.486246 2.136863 2.702279 16 H 4.917919 4.218736 2.769608 2.140231 3.451728 6 7 8 9 10 6 C 0.000000 7 H 2.183657 0.000000 8 H 3.441894 2.494087 0.000000 9 H 2.130140 4.305356 5.012234 0.000000 10 H 1.088691 2.457111 4.305355 2.494087 0.000000 11 C 4.218435 4.573265 2.636657 4.657719 5.304884 12 H 4.917909 5.559876 3.716618 4.921788 6.001316 13 H 4.877886 4.765419 2.436861 5.612671 5.936427 14 C 3.675055 5.304885 4.657722 2.636652 4.573261 15 H 4.044272 5.936419 5.612673 2.436841 4.765402 16 H 4.599667 6.001326 4.921807 3.716607 5.559874 11 12 13 14 15 11 C 0.000000 12 H 1.079987 0.000000 13 H 1.079562 1.800470 0.000000 14 C 2.941286 2.697340 4.020802 0.000000 15 H 4.020808 3.719601 5.100290 1.079568 0.000000 16 H 2.697358 2.077094 3.719611 1.079980 1.800468 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 -1.848942 -0.729127 0.000031 2 6 0 -0.690702 -1.416215 0.000022 3 6 0 0.620461 -0.743853 -0.000009 4 6 0 0.620466 0.743848 -0.000009 5 6 0 -0.690696 1.416216 -0.000047 6 6 0 -1.848939 0.729133 -0.000007 7 1 0 -2.816322 -1.228551 0.000047 8 1 0 -0.674291 -2.506117 0.000027 9 1 0 -0.674281 2.506117 -0.000108 10 1 0 -2.816316 1.228560 -0.000005 11 6 0 1.750530 -1.470646 -0.000035 12 1 0 2.740306 -1.038540 -0.000064 13 1 0 1.762172 -2.550144 -0.000036 14 6 0 1.750533 1.470641 0.000050 15 1 0 1.762162 2.550146 0.000058 16 1 0 2.740309 1.038553 0.000098 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2176256 2.3556418 1.3599874 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 186.6631642070 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-xylylene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.872907497889E-01 A.U. after 9 cycles NFock= 8 Conv=0.40D-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 -0.000021862 0.000021680 -0.000000638 2 6 0.000132271 0.000070046 -0.000000504 3 6 -0.000115603 0.000143592 0.000000201 4 6 0.000064472 -0.000173367 0.000000820 5 6 0.000127528 0.000079037 -0.000000409 6 6 0.000007805 -0.000030046 0.000000128 7 1 0.000015810 -0.000005270 0.000000502 8 1 -0.000076404 -0.000052206 0.000000475 9 1 -0.000083524 -0.000039804 0.000000682 10 1 0.000003055 0.000016387 -0.000000469 11 6 -0.000066825 -0.000005490 -0.000000743 12 1 0.000012176 -0.000035886 0.000000154 13 1 0.000014507 0.000048297 0.000000206 14 6 -0.000041609 -0.000051467 -0.000000278 15 1 0.000050517 -0.000013623 -0.000000017 16 1 -0.000022314 0.000028120 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173367 RMS 0.000055824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173319 RMS 0.000035422 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= -5.06D-06 DEPred=-4.55D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-03 DXNew= 8.4853D-01 1.5508D-02 Trust test= 1.11D+00 RLast= 5.17D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02318 0.02330 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.09773 0.14041 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.16087 0.22000 0.22111 0.24450 0.25000 Eigenvalues --- 0.26189 0.33512 0.33715 0.33726 0.33882 Eigenvalues --- 0.36820 0.37194 0.37230 0.37231 0.42356 Eigenvalues --- 0.42511 0.44587 0.46465 0.47039 0.53930 Eigenvalues --- 0.70355 0.76848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.95581652D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14705 -0.13251 -0.01454 Iteration 1 RMS(Cart)= 0.00026177 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54490 -0.00001 0.00021 -0.00012 0.00009 2.54499 R2 2.75571 -0.00004 0.00001 -0.00014 -0.00013 2.75558 R3 2.05733 0.00000 0.00003 -0.00002 0.00000 2.05733 R4 2.78452 -0.00004 -0.00020 0.00003 -0.00018 2.78435 R5 2.05985 0.00001 0.00013 -0.00006 0.00006 2.05991 R6 2.81135 -0.00017 -0.00026 -0.00022 -0.00047 2.81088 R7 2.53905 -0.00004 0.00003 -0.00001 0.00002 2.53907 R8 2.78453 -0.00004 -0.00020 0.00003 -0.00018 2.78435 R9 2.53905 -0.00004 0.00003 -0.00001 0.00002 2.53907 R10 2.54490 -0.00001 0.00021 -0.00012 0.00009 2.54499 R11 2.05985 0.00001 0.00013 -0.00006 0.00006 2.05991 R12 2.05733 0.00000 0.00003 -0.00002 0.00000 2.05733 R13 2.04088 -0.00002 -0.00001 -0.00005 -0.00006 2.04082 R14 2.04008 -0.00003 -0.00005 -0.00007 -0.00011 2.03996 R15 2.04009 -0.00004 -0.00004 -0.00008 -0.00012 2.03997 R16 2.04087 -0.00002 -0.00002 -0.00004 -0.00006 2.04081 A1 2.10621 0.00000 0.00000 0.00002 0.00002 2.10623 A2 2.12960 -0.00002 0.00001 -0.00015 -0.00014 2.12946 A3 2.04737 0.00002 -0.00001 0.00013 0.00012 2.04749 A4 2.13234 -0.00003 -0.00013 -0.00003 -0.00016 2.13218 A5 2.12127 -0.00008 -0.00007 -0.00057 -0.00064 2.12063 A6 2.02957 0.00011 0.00020 0.00061 0.00080 2.03038 A7 2.04463 0.00003 0.00013 0.00001 0.00014 2.04477 A8 2.09622 0.00000 -0.00009 0.00003 -0.00006 2.09616 A9 2.14233 -0.00003 -0.00005 -0.00004 -0.00008 2.14225 A10 2.04463 0.00003 0.00013 0.00001 0.00014 2.04477 A11 2.14234 -0.00003 -0.00005 -0.00004 -0.00009 2.14225 A12 2.09622 0.00000 -0.00008 0.00003 -0.00005 2.09616 A13 2.13234 -0.00003 -0.00013 -0.00003 -0.00016 2.13218 A14 2.02957 0.00011 0.00020 0.00061 0.00080 2.03038 A15 2.12127 -0.00008 -0.00007 -0.00057 -0.00064 2.12063 A16 2.10621 0.00000 0.00000 0.00002 0.00002 2.10623 A17 2.04737 0.00002 -0.00001 0.00013 0.00012 2.04749 A18 2.12960 -0.00002 0.00001 -0.00015 -0.00014 2.12946 A19 2.15843 0.00002 0.00009 0.00006 0.00015 2.15857 A20 2.15312 0.00003 0.00009 0.00012 0.00021 2.15333 A21 1.97164 -0.00005 -0.00018 -0.00017 -0.00035 1.97129 A22 2.15311 0.00003 0.00010 0.00012 0.00022 2.15333 A23 2.15844 0.00002 0.00008 0.00006 0.00013 2.15858 A24 1.97164 -0.00005 -0.00018 -0.00017 -0.00035 1.97128 D1 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D2 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 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 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D7 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 D9 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D10 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D11 -3.14159 0.00000 0.00000 0.00001 0.00002 -3.14157 D12 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 D13 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D14 3.14152 0.00000 0.00000 0.00000 0.00001 3.14152 D15 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D16 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D17 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D18 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D19 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D20 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D21 0.00007 0.00000 0.00000 0.00000 -0.00001 0.00006 D22 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D23 -3.14151 0.00000 0.00000 -0.00001 -0.00002 -3.14152 D24 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00006 D25 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D29 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D30 3.14156 0.00000 0.00001 0.00000 0.00001 3.14157 D31 3.14156 0.00000 0.00000 0.00001 0.00002 3.14157 D32 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001056 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-2.322156D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4583 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4735 -DE/DX = 0.0 ! ! R5 R(2,8) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4877 -DE/DX = -0.0002 ! ! R7 R(3,11) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4735 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,9) 1.09 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.08 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0796 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0796 -DE/DX = 0.0 ! ! R16 R(14,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.677 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0171 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.3058 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1742 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.5398 -DE/DX = -0.0001 ! ! A6 A(3,2,8) 116.286 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 117.1488 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.1047 -DE/DX = 0.0 ! ! A9 A(4,3,11) 122.7465 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1487 -DE/DX = 0.0 ! ! A11 A(3,4,14) 122.7469 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.1043 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1742 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.286 -DE/DX = 0.0001 ! ! A15 A(6,5,9) 121.5398 -DE/DX = -0.0001 ! ! A16 A(1,6,5) 120.6771 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.3058 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.0171 -DE/DX = 0.0 ! ! A19 A(3,11,12) 123.6688 -DE/DX = 0.0 ! ! A20 A(3,11,13) 123.3646 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9667 -DE/DX = 0.0 ! ! A22 A(4,14,15) 123.364 -DE/DX = 0.0 ! ! A23 A(4,14,16) 123.6696 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9665 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0007 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9986 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0005 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0002 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9995 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.001 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0007 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.001 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -179.9991 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.9996 -DE/DX = 0.0 ! ! D12 D(8,2,3,11) 0.0002 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0031 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 179.9956 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) 179.9971 -DE/DX = 0.0 ! ! D16 D(11,3,4,14) -0.0042 -DE/DX = 0.0 ! ! D17 D(2,3,11,12) 179.9997 -DE/DX = 0.0 ! ! D18 D(2,3,11,13) 0.0002 -DE/DX = 0.0 ! ! D19 D(4,3,11,12) -0.0005 -DE/DX = 0.0 ! ! D20 D(4,3,11,13) 180.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0037 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -179.9963 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) -179.995 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) 0.0049 -DE/DX = 0.0 ! ! D25 D(3,4,14,15) -179.9996 -DE/DX = 0.0 ! ! D26 D(3,4,14,16) 0.0003 -DE/DX = 0.0 ! ! D27 D(5,4,14,15) -0.0009 -DE/DX = 0.0 ! ! D28 D(5,4,14,16) 179.9989 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0021 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.9982 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.998 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123954 -0.357259 0.000164 2 6 0 0.222649 -0.373687 0.000710 3 6 0 1.022439 0.863873 0.000216 4 6 0 0.279083 2.152545 -0.000902 5 6 0 -1.192629 2.079811 -0.001489 6 6 0 -1.852601 0.905909 -0.000970 7 1 0 -1.712366 -1.273239 0.000523 8 1 0 0.781456 -1.309576 0.001535 9 1 0 -1.723001 3.032102 -0.002370 10 1 0 -2.940107 0.855150 -0.001377 11 6 0 2.364479 0.798977 0.000774 12 1 0 3.005928 1.667835 0.000453 13 1 0 2.913957 -0.130284 0.001585 14 6 0 0.894807 3.346765 -0.001352 15 1 0 0.365484 4.287660 -0.002156 16 1 0 1.968068 3.467047 -0.000948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346703 0.000000 3 C 2.469447 1.473506 0.000000 4 C 2.875349 2.526863 1.487701 0.000000 5 C 2.438039 2.832432 2.526863 1.473508 0.000000 6 C 1.458260 2.438038 2.875348 2.469448 1.346703 7 H 1.088691 2.133888 3.470794 3.962559 3.393093 8 H 2.130140 1.090025 2.186768 3.498381 3.922368 9 H 3.441894 3.922367 3.498381 2.186770 1.090024 10 H 2.183656 3.393092 3.962557 3.470795 2.133888 11 C 3.675058 2.441839 1.343608 2.486167 3.780682 12 H 4.599667 3.451732 2.140229 2.769590 4.218721 13 H 4.044286 2.702293 2.136864 3.486241 4.663537 14 C 4.218435 3.780683 2.486171 1.343606 2.441835 15 H 4.877879 4.663536 3.486246 2.136863 2.702279 16 H 4.917919 4.218736 2.769608 2.140231 3.451728 6 7 8 9 10 6 C 0.000000 7 H 2.183657 0.000000 8 H 3.441894 2.494087 0.000000 9 H 2.130140 4.305356 5.012234 0.000000 10 H 1.088691 2.457111 4.305355 2.494087 0.000000 11 C 4.218435 4.573265 2.636657 4.657719 5.304884 12 H 4.917909 5.559876 3.716618 4.921788 6.001316 13 H 4.877886 4.765419 2.436861 5.612671 5.936427 14 C 3.675055 5.304885 4.657722 2.636652 4.573261 15 H 4.044272 5.936419 5.612673 2.436841 4.765402 16 H 4.599667 6.001326 4.921807 3.716607 5.559874 11 12 13 14 15 11 C 0.000000 12 H 1.079987 0.000000 13 H 1.079562 1.800470 0.000000 14 C 2.941286 2.697340 4.020802 0.000000 15 H 4.020808 3.719601 5.100290 1.079568 0.000000 16 H 2.697358 2.077094 3.719611 1.079980 1.800468 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 -1.848942 -0.729127 0.000031 2 6 0 -0.690702 -1.416215 0.000022 3 6 0 0.620461 -0.743853 -0.000009 4 6 0 0.620466 0.743848 -0.000009 5 6 0 -0.690696 1.416216 -0.000047 6 6 0 -1.848939 0.729133 -0.000007 7 1 0 -2.816322 -1.228551 0.000047 8 1 0 -0.674291 -2.506117 0.000027 9 1 0 -0.674281 2.506117 -0.000108 10 1 0 -2.816316 1.228560 -0.000005 11 6 0 1.750530 -1.470646 -0.000035 12 1 0 2.740306 -1.038540 -0.000064 13 1 0 1.762172 -2.550144 -0.000036 14 6 0 1.750533 1.470641 0.000050 15 1 0 1.762162 2.550146 0.000058 16 1 0 2.740309 1.038553 0.000098 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2176256 2.3556418 1.3599874 ********************************************************************** 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 -- -1.08627 -1.00938 -0.98689 -0.89953 -0.83292 Alpha occ. eigenvalues -- -0.76409 -0.71656 -0.62561 -0.60218 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52045 -0.50336 -0.48946 -0.48382 Alpha occ. eigenvalues -- -0.44510 -0.42330 -0.39635 -0.39492 -0.31572 Alpha virt. eigenvalues -- -0.02501 0.04201 0.04229 0.09829 0.14371 Alpha virt. eigenvalues -- 0.14643 0.15756 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20135 0.21487 0.21792 0.22058 0.22227 Alpha virt. eigenvalues -- 0.22517 0.22716 0.23027 0.23120 0.24283 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08627 -1.00938 -0.98689 -0.89953 -0.83292 1 1 C 1S 0.33438 0.36956 -0.17342 -0.28922 0.28445 2 1PX 0.11562 0.02836 -0.08439 -0.07222 -0.19082 3 1PY 0.04674 0.06063 0.11958 0.18981 0.12401 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.35020 0.13712 -0.37809 -0.28299 -0.21172 6 1PX 0.00340 -0.17979 -0.03915 0.19293 -0.15749 7 1PY 0.11788 0.05536 -0.00090 -0.01408 -0.01187 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.39187 -0.30088 -0.30433 0.14477 -0.16600 10 1PX -0.05120 -0.18266 0.00276 0.16521 0.24536 11 1PY 0.04415 -0.01640 0.20403 -0.09604 -0.06959 12 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 13 4 C 1S 0.39187 -0.30088 0.30433 -0.14477 -0.16600 14 1PX -0.05120 -0.18266 -0.00276 -0.16521 0.24536 15 1PY -0.04415 0.01640 0.20403 -0.09604 0.06959 16 1PZ 0.00000 -0.00001 0.00000 -0.00001 0.00001 17 5 C 1S 0.35020 0.13712 0.37809 0.28299 -0.21173 18 1PX 0.00340 -0.17979 0.03914 -0.19293 -0.15749 19 1PY -0.11788 -0.05536 -0.00090 -0.01408 0.01187 20 1PZ 0.00001 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.33438 0.36956 0.17342 0.28922 0.28444 22 1PX 0.11562 0.02836 0.08439 0.07222 -0.19083 23 1PY -0.04674 -0.06063 0.11958 0.18981 -0.12401 24 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 25 7 H 1S 0.09876 0.14313 -0.06981 -0.14222 0.19348 26 8 H 1S 0.10977 0.03174 -0.17487 -0.11636 -0.08749 27 9 H 1S 0.10977 0.03174 0.17487 0.11636 -0.08749 28 10 H 1S 0.09876 0.14313 0.06981 0.14222 0.19348 29 11 C 1S 0.18949 -0.33462 -0.30697 0.34881 0.29546 30 1PX -0.08807 0.06599 0.11076 -0.03695 0.10970 31 1PY 0.06200 -0.08585 -0.00854 0.00935 -0.00951 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.06829 -0.14967 -0.09082 0.13841 0.19985 34 13 H 1S 0.06311 -0.11402 -0.13962 0.15519 0.14309 35 14 C 1S 0.18949 -0.33463 0.30697 -0.34881 0.29546 36 1PX -0.08807 0.06599 -0.11076 0.03695 0.10970 37 1PY -0.06200 0.08585 -0.00854 0.00935 0.00951 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.06311 -0.11402 0.13962 -0.15518 0.14309 40 16 H 1S 0.06829 -0.14967 0.09082 -0.13841 0.19985 6 7 8 9 10 O O O O O Eigenvalues -- -0.76409 -0.71656 -0.62561 -0.60218 -0.58933 1 1 C 1S 0.09095 -0.23910 -0.02961 0.02949 -0.18588 2 1PX -0.10707 0.08586 0.35417 -0.11166 0.14394 3 1PY 0.20428 0.14438 0.13899 0.30684 0.08092 4 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 5 2 C 1S -0.27450 0.14278 -0.00834 -0.07190 0.17392 6 1PX 0.03770 0.28512 -0.06728 0.28380 0.02420 7 1PY 0.20855 -0.01827 0.28304 0.09994 -0.21998 8 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 9 3 C 1S 0.22592 0.19660 -0.09990 0.02518 -0.21269 10 1PX 0.03470 -0.16379 -0.13613 -0.17034 -0.14832 11 1PY 0.30894 -0.11162 0.08551 -0.25873 0.08056 12 1PZ 0.00000 0.00001 0.00000 0.00000 0.00001 13 4 C 1S 0.22593 -0.19660 -0.09990 0.02519 0.21269 14 1PX 0.03470 0.16379 -0.13613 -0.17033 0.14833 15 1PY -0.30894 -0.11162 -0.08551 0.25874 0.08055 16 1PZ 0.00000 0.00001 0.00000 0.00000 0.00002 17 5 C 1S -0.27450 -0.14278 -0.00834 -0.07191 -0.17392 18 1PX 0.03770 -0.28512 -0.06728 0.28380 -0.02422 19 1PY -0.20855 -0.01827 -0.28304 -0.09995 -0.21998 20 1PZ 0.00001 0.00000 0.00001 0.00001 0.00002 21 6 C 1S 0.09094 0.23910 -0.02961 0.02950 0.18588 22 1PX -0.10707 -0.08586 0.35417 -0.11167 -0.14393 23 1PY -0.20428 0.14438 -0.13899 -0.30684 0.08094 24 1PZ 0.00001 0.00000 0.00000 0.00002 0.00001 25 7 H 1S 0.04301 -0.19641 -0.26439 -0.01073 -0.20789 26 8 H 1S -0.25020 0.07887 -0.18648 -0.09045 0.24461 27 9 H 1S -0.25020 -0.07887 -0.18648 -0.09046 -0.24461 28 10 H 1S 0.04300 0.19641 -0.26440 -0.01072 0.20789 29 11 C 1S -0.17165 -0.25641 0.08906 0.03334 0.03301 30 1PX -0.05838 -0.21595 0.26045 -0.18518 0.26367 31 1PY 0.17957 0.06761 -0.09386 -0.29063 -0.24933 32 1PZ 0.00000 0.00001 -0.00001 0.00000 0.00000 33 12 H 1S -0.07731 -0.21242 0.18396 -0.17933 0.11035 34 13 H 1S -0.18717 -0.16669 0.10367 0.19972 0.19292 35 14 C 1S -0.17165 0.25641 0.08906 0.03334 -0.03301 36 1PX -0.05838 0.21595 0.26045 -0.18519 -0.26367 37 1PY -0.17957 0.06761 0.09386 0.29062 -0.24934 38 1PZ 0.00000 0.00001 0.00002 0.00000 -0.00001 39 15 H 1S -0.18717 0.16669 0.10366 0.19972 -0.19292 40 16 H 1S -0.07731 0.21243 0.18396 -0.17933 -0.11034 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52045 -0.50336 -0.48946 -0.48382 1 1 C 1S 0.02958 -0.05114 -0.06324 0.00000 0.01593 2 1PX 0.30970 -0.28016 0.13659 0.00000 -0.01265 3 1PY 0.02606 -0.07335 0.01604 -0.00006 0.39498 4 1PZ 0.00000 0.00000 -0.00002 0.35656 0.00005 5 2 C 1S 0.06612 0.02597 0.07045 -0.00001 0.07017 6 1PX -0.03321 0.20819 -0.10448 -0.00001 0.19881 7 1PY 0.45457 -0.05477 -0.10627 0.00003 -0.16501 8 1PZ 0.00000 -0.00001 -0.00002 0.36472 0.00005 9 3 C 1S 0.04427 0.05545 0.00964 0.00002 -0.06549 10 1PX -0.17382 -0.31509 0.15126 0.00000 -0.01646 11 1PY 0.01943 0.23675 0.04273 0.00003 -0.17670 12 1PZ 0.00000 -0.00001 -0.00004 0.41179 0.00006 13 4 C 1S -0.04427 0.05545 -0.00964 0.00000 -0.06548 14 1PX 0.17382 -0.31509 -0.15127 -0.00003 -0.01645 15 1PY 0.01943 -0.23675 0.04273 -0.00002 0.17670 16 1PZ 0.00000 -0.00003 -0.00004 0.41179 0.00005 17 5 C 1S -0.06612 0.02597 -0.07045 -0.00001 0.07018 18 1PX 0.03320 0.20819 0.10449 -0.00002 0.19881 19 1PY 0.45457 0.05478 -0.10627 -0.00001 0.16501 20 1PZ -0.00003 -0.00002 -0.00001 0.36472 0.00004 21 6 C 1S -0.02958 -0.05114 0.06324 -0.00001 0.01593 22 1PX -0.30970 -0.28017 -0.13659 0.00000 -0.01265 23 1PY 0.02607 0.07335 0.01603 0.00008 -0.39498 24 1PZ 0.00000 -0.00001 -0.00001 0.35656 0.00006 25 7 H 1S -0.19308 0.18416 -0.13401 0.00003 -0.12241 26 8 H 1S -0.29584 0.06048 0.10508 -0.00003 0.16436 27 9 H 1S 0.29584 0.06049 -0.10508 -0.00002 0.16436 28 10 H 1S 0.19307 0.18416 0.13401 0.00003 -0.12242 29 11 C 1S 0.02324 -0.02338 0.03957 0.00001 -0.02880 30 1PX 0.14714 0.33716 0.17544 0.00001 0.13711 31 1PY -0.02894 -0.12004 0.45640 -0.00001 0.29354 32 1PZ 0.00000 -0.00002 -0.00003 0.26507 0.00004 33 12 H 1S 0.09692 0.18718 0.24678 0.00000 0.18432 34 13 H 1S 0.02558 0.08274 -0.30753 0.00001 -0.23312 35 14 C 1S -0.02324 -0.02338 -0.03957 0.00000 -0.02880 36 1PX -0.14714 0.33716 -0.17543 -0.00004 0.13711 37 1PY -0.02894 0.12003 0.45640 0.00007 -0.29355 38 1PZ -0.00001 0.00001 -0.00003 0.26508 0.00004 39 15 H 1S -0.02558 0.08273 0.30753 0.00005 -0.23313 40 16 H 1S -0.09692 0.18718 -0.24676 -0.00004 0.18432 16 17 18 19 20 O O O O O Eigenvalues -- -0.44510 -0.42330 -0.39635 -0.39492 -0.31572 1 1 C 1S 0.02585 0.01983 0.00000 0.00000 0.00000 2 1PX -0.29230 0.06099 0.00000 0.00000 0.00000 3 1PY 0.00809 0.28085 0.00001 0.00001 -0.00001 4 1PZ -0.00002 0.00001 0.44467 -0.26140 -0.32265 5 2 C 1S 0.02337 -0.02986 0.00000 0.00000 0.00000 6 1PX 0.34209 -0.11541 0.00001 -0.00002 0.00000 7 1PY 0.05031 -0.29127 0.00000 -0.00002 0.00000 8 1PZ -0.00002 0.00004 0.22554 -0.43019 -0.36635 9 3 C 1S 0.06397 0.02313 0.00000 0.00000 0.00000 10 1PX -0.29217 0.12207 -0.00001 0.00000 0.00000 11 1PY -0.01287 0.37188 0.00000 0.00002 0.00000 12 1PZ 0.00000 0.00003 -0.36027 -0.34970 0.23244 13 4 C 1S -0.06398 0.02313 0.00000 0.00000 0.00000 14 1PX 0.29217 0.12207 0.00002 -0.00001 0.00001 15 1PY -0.01286 -0.37188 0.00000 -0.00002 0.00000 16 1PZ 0.00001 0.00000 -0.36030 0.34968 -0.23244 17 5 C 1S -0.02337 -0.02986 0.00000 0.00000 0.00000 18 1PX -0.34209 -0.11541 -0.00001 0.00000 0.00000 19 1PY 0.05030 0.29127 0.00002 0.00005 0.00002 20 1PZ -0.00001 -0.00004 0.22551 0.43021 0.36635 21 6 C 1S -0.02585 0.01983 0.00000 0.00000 0.00000 22 1PX 0.29230 0.06099 0.00002 0.00000 0.00001 23 1PY 0.00809 -0.28085 0.00001 -0.00001 0.00001 24 1PZ -0.00002 0.00000 0.44465 0.26143 0.32265 25 7 H 1S 0.23253 -0.14928 0.00000 -0.00001 0.00000 26 8 H 1S -0.02523 0.24149 0.00000 0.00001 0.00000 27 9 H 1S 0.02523 0.24149 0.00000 0.00002 0.00000 28 10 H 1S -0.23253 -0.14929 -0.00001 -0.00001 0.00000 29 11 C 1S -0.03686 -0.02483 0.00000 0.00000 0.00000 30 1PX 0.30502 -0.02252 -0.00001 -0.00001 0.00001 31 1PY 0.06909 -0.20288 -0.00001 -0.00001 0.00000 32 1PZ -0.00001 0.00003 -0.34871 -0.35259 0.45569 33 12 H 1S 0.21111 -0.11547 0.00000 -0.00001 0.00000 34 13 H 1S -0.07523 0.16736 0.00000 0.00001 0.00000 35 14 C 1S 0.03687 -0.02483 0.00000 0.00000 0.00000 36 1PX -0.30502 -0.02252 0.00002 -0.00001 0.00003 37 1PY 0.06909 0.20288 0.00000 0.00000 0.00001 38 1PZ -0.00002 -0.00001 -0.34874 0.35256 -0.45569 39 15 H 1S 0.07523 0.16736 0.00000 0.00000 0.00000 40 16 H 1S -0.21111 -0.11547 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- -0.02501 0.04201 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0.000000 0.000000 3.937947 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169434 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138103 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 0.853863 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849264 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853863 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366025 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841777 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 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 0.843585 0.000000 0.000000 0.000000 14 C 0.000000 4.366026 0.000000 0.000000 15 H 0.000000 0.000000 0.843585 0.000000 16 H 0.000000 0.000000 0.000000 0.841778 Mulliken charges: 1 1 C -0.138103 2 C -0.169434 3 C 0.062051 4 C 0.062053 5 C -0.169434 6 C -0.138103 7 H 0.146137 8 H 0.150736 9 H 0.150736 10 H 0.146137 11 C -0.366025 12 H 0.158223 13 H 0.156415 14 C -0.366026 15 H 0.156415 16 H 0.158222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008034 2 C -0.018698 3 C 0.062051 4 C 0.062053 5 C -0.018698 6 C 0.008034 11 C -0.051387 14 C -0.051389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2470 Y= 0.0000 Z= 0.0000 Tot= 0.2470 N-N= 1.866631642070D+02 E-N=-3.231241418986D+02 KE=-2.480787233600D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086271 -1.081279 2 O -1.009384 -1.000095 3 O -0.986893 -0.982688 4 O -0.899533 -0.888553 5 O -0.832918 -0.832185 6 O -0.764087 -0.752300 7 O -0.716558 -0.712471 8 O -0.625609 -0.604265 9 O -0.602179 -0.556600 10 O -0.589328 -0.589814 11 O -0.524619 -0.505946 12 O -0.520448 -0.476443 13 O -0.503362 -0.506273 14 O -0.489461 -0.472662 15 O -0.483824 -0.468034 16 O -0.445098 -0.422623 17 O -0.423303 -0.419192 18 O -0.396349 -0.399894 19 O -0.394922 -0.395014 20 O -0.315721 -0.337605 21 V -0.025008 -0.291010 22 V 0.042007 -0.252201 23 V 0.042289 -0.247883 24 V 0.098290 -0.215652 25 V 0.143710 -0.196702 26 V 0.146426 -0.192330 27 V 0.157559 -0.207734 28 V 0.171053 -0.177273 29 V 0.192493 -0.180351 30 V 0.200478 -0.188816 31 V 0.201352 -0.206585 32 V 0.214869 -0.188874 33 V 0.217919 -0.200760 34 V 0.220575 -0.217523 35 V 0.222268 -0.214227 36 V 0.225169 -0.215927 37 V 0.227155 -0.182089 38 V 0.230273 -0.198215 39 V 0.231200 -0.221233 40 V 0.242830 -0.220030 Total kinetic energy from orbitals=-2.480787233600D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C8H8|PTH115|10-Feb-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-1.1239541876,-0.3572591724,0.000163 6353|C,0.2226487436,-0.3736870255,0.0007096815|C,1.0224394872,0.863873 2723,0.000215756|C,0.279082807,2.1525451624,-0.0009021693|C,-1.1926287 396,2.0798114616,-0.0014890765|C,-1.8526005838,0.9059094014,-0.0009704 131|H,-1.7123663622,-1.2732393863,0.0005228489|H,0.7814562021,-1.30957 59306,0.0015348644|H,-1.7230007269,3.0321024463,-0.0023695287|H,-2.940 1074042,0.855150473,-0.0013766394|C,2.3644790236,0.7989772544,0.000774 2696|H,3.0059279585,1.6678352232,0.0004528666|H,2.9139571319,-0.130283 8544,0.0015850704|C,0.8948070237,3.3467653661,-0.0013523559|H,0.365484 1303,4.2876600781,-0.0021561761|H,1.9680683863,3.4670471505,-0.0009475 436||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872907|RMSD=3.962e-009|R MSF=5.582e-005|Dipole=-0.0841872,-0.0485574,-0.0000095|PG=C01 [X(C8H8) ]||@ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 13:23:47 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-xylylene-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1239541876,-0.3572591724,0.0001636353 C,0,0.2226487436,-0.3736870255,0.0007096815 C,0,1.0224394872,0.8638732723,0.000215756 C,0,0.279082807,2.1525451624,-0.0009021693 C,0,-1.1926287396,2.0798114616,-0.0014890765 C,0,-1.8526005838,0.9059094014,-0.0009704131 H,0,-1.7123663622,-1.2732393863,0.0005228489 H,0,0.7814562021,-1.3095759306,0.0015348644 H,0,-1.7230007269,3.0321024463,-0.0023695287 H,0,-2.9401074042,0.855150473,-0.0013766394 C,0,2.3644790236,0.7989772544,0.0007742696 H,0,3.0059279585,1.6678352232,0.0004528666 H,0,2.9139571319,-0.1302838544,0.0015850704 C,0,0.8948070237,3.3467653661,-0.0013523559 H,0,0.3654841303,4.2876600781,-0.0021561761 H,0,1.9680683863,3.4670471505,-0.0009475436 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4583 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4735 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4877 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4735 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3467 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.08 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0796 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0796 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.677 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.0171 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.3058 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1742 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.5398 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.286 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1488 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.1047 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 122.7465 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1487 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 122.7469 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.1043 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1742 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.286 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.5398 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6771 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.3058 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 122.0171 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 123.6688 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 123.3646 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.9667 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 123.364 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 123.6696 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9665 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0007 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9986 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9995 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0002 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9995 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.999 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0007 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.001 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) -179.9991 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.9996 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,11) 0.0002 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0031 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 179.9956 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,5) 179.9971 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,14) -0.0042 calculate D2E/DX2 analytically ! ! D17 D(2,3,11,12) 179.9997 calculate D2E/DX2 analytically ! ! D18 D(2,3,11,13) 0.0002 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,12) -0.0005 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,13) -180.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0037 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -179.9963 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) -179.995 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) 0.0049 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,15) -179.9996 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,16) 0.0003 calculate D2E/DX2 analytically ! ! D27 D(5,4,14,15) -0.0009 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,16) 179.9989 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0021 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) 179.9982 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 179.998 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) -0.0017 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123954 -0.357259 0.000164 2 6 0 0.222649 -0.373687 0.000710 3 6 0 1.022439 0.863873 0.000216 4 6 0 0.279083 2.152545 -0.000902 5 6 0 -1.192629 2.079811 -0.001489 6 6 0 -1.852601 0.905909 -0.000970 7 1 0 -1.712366 -1.273239 0.000523 8 1 0 0.781456 -1.309576 0.001535 9 1 0 -1.723001 3.032102 -0.002370 10 1 0 -2.940107 0.855150 -0.001377 11 6 0 2.364479 0.798977 0.000774 12 1 0 3.005928 1.667835 0.000453 13 1 0 2.913957 -0.130284 0.001585 14 6 0 0.894807 3.346765 -0.001352 15 1 0 0.365484 4.287660 -0.002156 16 1 0 1.968068 3.467047 -0.000948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346703 0.000000 3 C 2.469447 1.473506 0.000000 4 C 2.875349 2.526863 1.487701 0.000000 5 C 2.438039 2.832432 2.526863 1.473508 0.000000 6 C 1.458260 2.438038 2.875348 2.469448 1.346703 7 H 1.088691 2.133888 3.470794 3.962559 3.393093 8 H 2.130140 1.090025 2.186768 3.498381 3.922368 9 H 3.441894 3.922367 3.498381 2.186770 1.090024 10 H 2.183656 3.393092 3.962557 3.470795 2.133888 11 C 3.675058 2.441839 1.343608 2.486167 3.780682 12 H 4.599667 3.451732 2.140229 2.769590 4.218721 13 H 4.044286 2.702293 2.136864 3.486241 4.663537 14 C 4.218435 3.780683 2.486171 1.343606 2.441835 15 H 4.877879 4.663536 3.486246 2.136863 2.702279 16 H 4.917919 4.218736 2.769608 2.140231 3.451728 6 7 8 9 10 6 C 0.000000 7 H 2.183657 0.000000 8 H 3.441894 2.494087 0.000000 9 H 2.130140 4.305356 5.012234 0.000000 10 H 1.088691 2.457111 4.305355 2.494087 0.000000 11 C 4.218435 4.573265 2.636657 4.657719 5.304884 12 H 4.917909 5.559876 3.716618 4.921788 6.001316 13 H 4.877886 4.765419 2.436861 5.612671 5.936427 14 C 3.675055 5.304885 4.657722 2.636652 4.573261 15 H 4.044272 5.936419 5.612673 2.436841 4.765402 16 H 4.599667 6.001326 4.921807 3.716607 5.559874 11 12 13 14 15 11 C 0.000000 12 H 1.079987 0.000000 13 H 1.079562 1.800470 0.000000 14 C 2.941286 2.697340 4.020802 0.000000 15 H 4.020808 3.719601 5.100290 1.079568 0.000000 16 H 2.697358 2.077094 3.719611 1.079980 1.800468 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 -1.848942 -0.729127 0.000031 2 6 0 -0.690702 -1.416215 0.000022 3 6 0 0.620461 -0.743853 -0.000009 4 6 0 0.620466 0.743848 -0.000009 5 6 0 -0.690696 1.416216 -0.000047 6 6 0 -1.848939 0.729133 -0.000007 7 1 0 -2.816322 -1.228551 0.000047 8 1 0 -0.674291 -2.506117 0.000027 9 1 0 -0.674281 2.506117 -0.000108 10 1 0 -2.816316 1.228560 -0.000005 11 6 0 1.750530 -1.470646 -0.000035 12 1 0 2.740306 -1.038540 -0.000064 13 1 0 1.762172 -2.550144 -0.000036 14 6 0 1.750533 1.470641 0.000050 15 1 0 1.762162 2.550146 0.000058 16 1 0 2.740309 1.038553 0.000098 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2176256 2.3556418 1.3599874 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.493994361710 -1.377850554633 0.000058574037 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 -1.305238517010 -2.676259371512 0.000042077310 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 1.172501866778 -1.405679392273 -0.000017686794 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 1.172510581399 1.405668940930 -0.000016518536 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 -1.305226780950 2.676261056872 -0.000088626030 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 -3.493987512735 1.377861134720 -0.000012556974 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 -5.322078019231 -2.321625085160 0.000088065598 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 -1.274225578080 -4.735874620782 0.000051881937 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 -1.274205905009 4.735875177949 -0.000204920255 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.322066867576 2.321642013023 -0.000010359354 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 C11 Shell 11 SP 6 bf 29 - 32 3.308022223152 -2.779117281595 -0.000065279845 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 33 - 33 5.178427530347 -1.962557114798 -0.000120362437 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 34 - 34 3.330022091998 -4.819074256911 -0.000067576263 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 C14 Shell 14 SP 6 bf 35 - 38 3.308027160104 2.779108132439 0.000094989112 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 H15 Shell 15 S 6 bf 39 - 39 3.330004486197 4.819076881129 0.000109035982 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 5.178434307179 1.962581015864 0.000184401113 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 186.6631642070 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-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) = 0.872907497879E-01 A.U. after 2 cycles NFock= 1 Conv=0.88D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.89D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.07 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 -- -1.08627 -1.00938 -0.98689 -0.89953 -0.83292 Alpha occ. eigenvalues -- -0.76409 -0.71656 -0.62561 -0.60218 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52045 -0.50336 -0.48946 -0.48382 Alpha occ. eigenvalues -- -0.44510 -0.42330 -0.39635 -0.39492 -0.31572 Alpha virt. eigenvalues -- -0.02501 0.04201 0.04229 0.09829 0.14371 Alpha virt. eigenvalues -- 0.14643 0.15756 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20135 0.21487 0.21792 0.22058 0.22227 Alpha virt. eigenvalues -- 0.22517 0.22716 0.23027 0.23120 0.24283 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08627 -1.00938 -0.98689 -0.89953 -0.83292 1 1 C 1S 0.33438 0.36956 -0.17342 -0.28922 0.28445 2 1PX 0.11562 0.02836 -0.08439 -0.07222 -0.19082 3 1PY 0.04674 0.06063 0.11958 0.18981 0.12401 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.35020 0.13712 -0.37809 -0.28299 -0.21172 6 1PX 0.00340 -0.17979 -0.03915 0.19293 -0.15749 7 1PY 0.11788 0.05536 -0.00090 -0.01408 -0.01187 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.39187 -0.30088 -0.30433 0.14477 -0.16600 10 1PX -0.05120 -0.18266 0.00276 0.16521 0.24536 11 1PY 0.04415 -0.01640 0.20403 -0.09604 -0.06959 12 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 13 4 C 1S 0.39187 -0.30088 0.30433 -0.14477 -0.16600 14 1PX -0.05120 -0.18266 -0.00276 -0.16521 0.24536 15 1PY -0.04415 0.01640 0.20403 -0.09604 0.06959 16 1PZ 0.00000 -0.00001 0.00000 -0.00001 0.00001 17 5 C 1S 0.35020 0.13712 0.37809 0.28299 -0.21173 18 1PX 0.00340 -0.17979 0.03914 -0.19293 -0.15749 19 1PY -0.11788 -0.05536 -0.00090 -0.01408 0.01187 20 1PZ 0.00001 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.33438 0.36956 0.17342 0.28922 0.28444 22 1PX 0.11562 0.02836 0.08439 0.07222 -0.19083 23 1PY -0.04674 -0.06063 0.11958 0.18981 -0.12401 24 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 25 7 H 1S 0.09876 0.14313 -0.06981 -0.14222 0.19348 26 8 H 1S 0.10977 0.03174 -0.17487 -0.11636 -0.08749 27 9 H 1S 0.10977 0.03174 0.17487 0.11636 -0.08749 28 10 H 1S 0.09876 0.14313 0.06981 0.14222 0.19348 29 11 C 1S 0.18949 -0.33462 -0.30697 0.34881 0.29546 30 1PX -0.08807 0.06599 0.11076 -0.03695 0.10970 31 1PY 0.06200 -0.08585 -0.00854 0.00935 -0.00951 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.06829 -0.14967 -0.09082 0.13841 0.19985 34 13 H 1S 0.06311 -0.11402 -0.13962 0.15519 0.14309 35 14 C 1S 0.18949 -0.33463 0.30697 -0.34881 0.29546 36 1PX -0.08807 0.06599 -0.11076 0.03695 0.10970 37 1PY -0.06200 0.08585 -0.00854 0.00935 0.00951 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.06311 -0.11402 0.13962 -0.15518 0.14309 40 16 H 1S 0.06829 -0.14967 0.09082 -0.13841 0.19985 6 7 8 9 10 O O O O O Eigenvalues -- -0.76409 -0.71656 -0.62561 -0.60218 -0.58933 1 1 C 1S 0.09095 -0.23910 -0.02961 0.02949 -0.18588 2 1PX -0.10707 0.08586 0.35417 -0.11166 0.14394 3 1PY 0.20428 0.14438 0.13899 0.30684 0.08092 4 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 5 2 C 1S -0.27450 0.14278 -0.00834 -0.07190 0.17392 6 1PX 0.03770 0.28512 -0.06728 0.28380 0.02420 7 1PY 0.20855 -0.01827 0.28304 0.09994 -0.21998 8 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 9 3 C 1S 0.22592 0.19660 -0.09990 0.02518 -0.21269 10 1PX 0.03470 -0.16379 -0.13613 -0.17034 -0.14832 11 1PY 0.30894 -0.11162 0.08551 -0.25873 0.08056 12 1PZ 0.00000 0.00001 0.00000 0.00000 0.00001 13 4 C 1S 0.22593 -0.19660 -0.09990 0.02519 0.21269 14 1PX 0.03470 0.16379 -0.13613 -0.17033 0.14833 15 1PY -0.30894 -0.11162 -0.08551 0.25874 0.08055 16 1PZ 0.00000 0.00001 0.00000 0.00000 0.00002 17 5 C 1S -0.27450 -0.14278 -0.00834 -0.07191 -0.17392 18 1PX 0.03770 -0.28512 -0.06728 0.28380 -0.02422 19 1PY -0.20855 -0.01827 -0.28304 -0.09995 -0.21998 20 1PZ 0.00001 0.00000 0.00001 0.00001 0.00002 21 6 C 1S 0.09094 0.23910 -0.02961 0.02950 0.18588 22 1PX -0.10707 -0.08586 0.35417 -0.11167 -0.14393 23 1PY -0.20428 0.14438 -0.13899 -0.30684 0.08094 24 1PZ 0.00001 0.00000 0.00000 0.00002 0.00001 25 7 H 1S 0.04301 -0.19641 -0.26439 -0.01073 -0.20789 26 8 H 1S -0.25020 0.07887 -0.18648 -0.09045 0.24461 27 9 H 1S -0.25020 -0.07887 -0.18648 -0.09046 -0.24461 28 10 H 1S 0.04300 0.19641 -0.26440 -0.01072 0.20789 29 11 C 1S -0.17165 -0.25641 0.08906 0.03334 0.03301 30 1PX -0.05838 -0.21595 0.26045 -0.18518 0.26367 31 1PY 0.17957 0.06761 -0.09386 -0.29063 -0.24933 32 1PZ 0.00000 0.00001 -0.00001 0.00000 0.00000 33 12 H 1S -0.07731 -0.21242 0.18396 -0.17933 0.11035 34 13 H 1S -0.18717 -0.16669 0.10367 0.19972 0.19292 35 14 C 1S -0.17165 0.25641 0.08906 0.03334 -0.03301 36 1PX -0.05838 0.21595 0.26045 -0.18519 -0.26367 37 1PY -0.17957 0.06761 0.09386 0.29062 -0.24934 38 1PZ 0.00000 0.00001 0.00002 0.00000 -0.00001 39 15 H 1S -0.18717 0.16669 0.10366 0.19972 -0.19292 40 16 H 1S -0.07731 0.21243 0.18396 -0.17933 -0.11034 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52045 -0.50336 -0.48946 -0.48382 1 1 C 1S 0.02958 -0.05114 -0.06324 0.00000 0.01593 2 1PX 0.30970 -0.28016 0.13659 0.00000 -0.01265 3 1PY 0.02606 -0.07335 0.01604 -0.00006 0.39498 4 1PZ 0.00000 0.00000 -0.00002 0.35656 0.00005 5 2 C 1S 0.06612 0.02597 0.07045 -0.00001 0.07017 6 1PX -0.03321 0.20819 -0.10448 -0.00001 0.19881 7 1PY 0.45457 -0.05477 -0.10627 0.00003 -0.16501 8 1PZ 0.00000 -0.00001 -0.00002 0.36472 0.00005 9 3 C 1S 0.04427 0.05545 0.00964 0.00002 -0.06549 10 1PX -0.17382 -0.31509 0.15126 0.00000 -0.01646 11 1PY 0.01943 0.23675 0.04273 0.00003 -0.17670 12 1PZ 0.00000 -0.00001 -0.00004 0.41179 0.00006 13 4 C 1S -0.04427 0.05545 -0.00964 0.00000 -0.06548 14 1PX 0.17382 -0.31509 -0.15127 -0.00003 -0.01645 15 1PY 0.01943 -0.23675 0.04273 -0.00002 0.17670 16 1PZ 0.00000 -0.00003 -0.00004 0.41179 0.00005 17 5 C 1S -0.06612 0.02597 -0.07045 -0.00001 0.07018 18 1PX 0.03320 0.20819 0.10449 -0.00002 0.19881 19 1PY 0.45457 0.05478 -0.10627 -0.00001 0.16501 20 1PZ -0.00003 -0.00002 -0.00001 0.36472 0.00004 21 6 C 1S -0.02958 -0.05114 0.06324 -0.00001 0.01593 22 1PX -0.30970 -0.28017 -0.13659 0.00000 -0.01265 23 1PY 0.02607 0.07335 0.01603 0.00008 -0.39498 24 1PZ 0.00000 -0.00001 -0.00001 0.35656 0.00006 25 7 H 1S -0.19308 0.18416 -0.13401 0.00003 -0.12241 26 8 H 1S -0.29584 0.06048 0.10508 -0.00003 0.16436 27 9 H 1S 0.29584 0.06049 -0.10508 -0.00002 0.16436 28 10 H 1S 0.19307 0.18416 0.13401 0.00003 -0.12242 29 11 C 1S 0.02324 -0.02338 0.03957 0.00001 -0.02880 30 1PX 0.14714 0.33716 0.17544 0.00001 0.13711 31 1PY -0.02894 -0.12004 0.45640 -0.00001 0.29354 32 1PZ 0.00000 -0.00002 -0.00003 0.26507 0.00004 33 12 H 1S 0.09692 0.18718 0.24678 0.00000 0.18432 34 13 H 1S 0.02558 0.08274 -0.30753 0.00001 -0.23312 35 14 C 1S -0.02324 -0.02338 -0.03957 0.00000 -0.02880 36 1PX -0.14714 0.33716 -0.17543 -0.00004 0.13711 37 1PY -0.02894 0.12003 0.45640 0.00007 -0.29355 38 1PZ -0.00001 0.00001 -0.00003 0.26508 0.00004 39 15 H 1S -0.02558 0.08273 0.30753 0.00005 -0.23313 40 16 H 1S -0.09692 0.18718 -0.24676 -0.00004 0.18432 16 17 18 19 20 O O O O O Eigenvalues -- -0.44510 -0.42330 -0.39635 -0.39492 -0.31572 1 1 C 1S 0.02585 0.01983 0.00000 0.00000 0.00000 2 1PX -0.29230 0.06099 0.00000 0.00000 0.00000 3 1PY 0.00809 0.28085 0.00001 0.00001 -0.00001 4 1PZ -0.00002 0.00001 0.44467 -0.26140 -0.32265 5 2 C 1S 0.02337 -0.02986 0.00000 0.00000 0.00000 6 1PX 0.34209 -0.11541 0.00001 -0.00002 0.00000 7 1PY 0.05031 -0.29127 0.00000 -0.00002 0.00000 8 1PZ -0.00002 0.00004 0.22554 -0.43019 -0.36635 9 3 C 1S 0.06397 0.02313 0.00000 0.00000 0.00000 10 1PX -0.29217 0.12207 -0.00001 0.00000 0.00000 11 1PY -0.01287 0.37188 0.00000 0.00002 0.00000 12 1PZ 0.00000 0.00003 -0.36027 -0.34970 0.23244 13 4 C 1S -0.06398 0.02313 0.00000 0.00000 0.00000 14 1PX 0.29217 0.12207 0.00002 -0.00001 0.00001 15 1PY -0.01286 -0.37188 0.00000 -0.00002 0.00000 16 1PZ 0.00001 0.00000 -0.36030 0.34968 -0.23244 17 5 C 1S -0.02337 -0.02986 0.00000 0.00000 0.00000 18 1PX -0.34209 -0.11541 -0.00001 0.00000 0.00000 19 1PY 0.05030 0.29127 0.00002 0.00005 0.00002 20 1PZ -0.00001 -0.00004 0.22551 0.43021 0.36635 21 6 C 1S -0.02585 0.01983 0.00000 0.00000 0.00000 22 1PX 0.29230 0.06099 0.00002 0.00000 0.00001 23 1PY 0.00809 -0.28085 0.00001 -0.00001 0.00001 24 1PZ -0.00002 0.00000 0.44465 0.26143 0.32265 25 7 H 1S 0.23253 -0.14928 0.00000 -0.00001 0.00000 26 8 H 1S -0.02523 0.24149 0.00000 0.00001 0.00000 27 9 H 1S 0.02523 0.24149 0.00000 0.00002 0.00000 28 10 H 1S -0.23253 -0.14929 -0.00001 -0.00001 0.00000 29 11 C 1S -0.03686 -0.02483 0.00000 0.00000 0.00000 30 1PX 0.30502 -0.02252 -0.00001 -0.00001 0.00001 31 1PY 0.06909 -0.20288 -0.00001 -0.00001 0.00000 32 1PZ -0.00001 0.00003 -0.34871 -0.35259 0.45569 33 12 H 1S 0.21111 -0.11547 0.00000 -0.00001 0.00000 34 13 H 1S -0.07523 0.16736 0.00000 0.00001 0.00000 35 14 C 1S 0.03687 -0.02483 0.00000 0.00000 0.00000 36 1PX -0.30502 -0.02252 0.00002 -0.00001 0.00003 37 1PY 0.06909 0.20288 0.00000 0.00000 0.00001 38 1PZ -0.00002 -0.00001 -0.34874 0.35256 -0.45569 39 15 H 1S 0.07523 0.16736 0.00000 0.00000 0.00000 40 16 H 1S -0.21111 -0.11547 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- -0.02501 0.04201 0.04229 0.09829 0.14371 1 1 C 1S 0.00000 0.00000 0.00000 0.00001 0.08030 2 1PX 0.00000 0.00000 0.00000 0.00001 -0.02036 3 1PY 0.00000 0.00000 0.00001 0.00001 0.29180 4 1PZ 0.33207 -0.25467 0.46473 0.33407 -0.00001 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.06725 6 1PX 0.00000 0.00001 -0.00001 0.00000 0.08154 7 1PY 0.00000 0.00001 0.00000 0.00000 0.18333 8 1PZ -0.36676 0.42614 -0.24833 -0.34505 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.11674 10 1PX -0.00001 -0.00001 -0.00001 0.00002 0.11692 11 1PY 0.00000 0.00000 0.00000 0.00001 0.49731 12 1PZ -0.24654 -0.37397 -0.35493 0.44463 -0.00001 13 4 C 1S 0.00000 0.00000 0.00000 0.00001 -0.11672 14 1PX 0.00001 0.00001 -0.00002 0.00002 -0.11695 15 1PY 0.00000 0.00001 0.00000 0.00001 0.49732 16 1PZ -0.24654 -0.37392 0.35498 -0.44463 0.00001 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 -0.06726 18 1PX 0.00000 0.00000 0.00000 0.00000 -0.08158 19 1PY -0.00002 0.00003 0.00001 0.00002 0.18335 20 1PZ -0.36676 0.42617 0.24828 0.34505 -0.00002 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 -0.08030 22 1PX 0.00001 0.00000 -0.00001 0.00000 0.02035 23 1PY 0.00001 -0.00001 -0.00001 0.00000 0.29180 24 1PZ 0.33207 -0.25473 -0.46470 -0.33407 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.07612 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.19877 27 9 H 1S 0.00000 -0.00001 0.00000 -0.00001 -0.19877 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.07614 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.01463 30 1PX 0.00001 0.00001 0.00001 0.00000 -0.01444 31 1PY 0.00000 0.00000 0.00000 0.00000 0.10414 32 1PZ 0.44095 0.33720 0.31044 -0.26767 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.09175 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.15359 35 14 C 1S 0.00000 0.00000 0.00000 -0.00001 -0.01462 36 1PX -0.00003 -0.00002 0.00001 0.00000 0.01443 37 1PY 0.00000 0.00000 0.00000 0.00000 0.10414 38 1PZ 0.44095 0.33716 -0.31049 0.26767 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.15360 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.09176 26 27 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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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 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 16 17 18 19 20 16 1PZ 0.95139 17 5 C 1S 0.00000 1.11380 18 1PX 0.00000 0.00000 0.97900 19 1PY 0.00000 0.00000 0.00000 1.07029 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00634 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 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 1.10713 22 1PX 0.00000 1.04553 23 1PY 0.00000 0.00000 0.99085 24 1PZ 0.00000 0.00000 0.00000 0.99460 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85386 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 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 0.84926 27 9 H 1S 0.00000 0.84926 28 10 H 1S 0.00000 0.00000 0.85386 29 11 C 1S 0.00000 0.00000 0.00000 1.12376 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07583 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 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 1PY 1.11875 32 1PZ 0.00000 1.04768 33 12 H 1S 0.00000 0.00000 0.84178 34 13 H 1S 0.00000 0.00000 0.00000 0.84359 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.12376 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 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 1PX 1.07583 37 1PY 0.00000 1.11875 38 1PZ 0.00000 0.00000 1.04768 39 15 H 1S 0.00000 0.00000 0.00000 0.84358 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84178 Gross orbital populations: 1 1 1 C 1S 1.10713 2 1PX 1.04553 3 1PY 0.99085 4 1PZ 0.99460 5 2 C 1S 1.11380 6 1PX 0.97900 7 1PY 1.07029 8 1PZ 1.00634 9 3 C 1S 1.08962 10 1PX 0.94795 11 1PY 0.94899 12 1PZ 0.95139 13 4 C 1S 1.08962 14 1PX 0.94795 15 1PY 0.94899 16 1PZ 0.95139 17 5 C 1S 1.11380 18 1PX 0.97900 19 1PY 1.07029 20 1PZ 1.00634 21 6 C 1S 1.10713 22 1PX 1.04553 23 1PY 0.99085 24 1PZ 0.99460 25 7 H 1S 0.85386 26 8 H 1S 0.84926 27 9 H 1S 0.84926 28 10 H 1S 0.85386 29 11 C 1S 1.12376 30 1PX 1.07583 31 1PY 1.11875 32 1PZ 1.04768 33 12 H 1S 0.84178 34 13 H 1S 0.84359 35 14 C 1S 1.12376 36 1PX 1.07583 37 1PY 1.11875 38 1PZ 1.04768 39 15 H 1S 0.84358 40 16 H 1S 0.84178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138103 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169434 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937949 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937947 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169434 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138103 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 0.853863 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849264 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853863 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366025 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841777 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 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 0.843585 0.000000 0.000000 0.000000 14 C 0.000000 4.366026 0.000000 0.000000 15 H 0.000000 0.000000 0.843585 0.000000 16 H 0.000000 0.000000 0.000000 0.841778 Mulliken charges: 1 1 C -0.138103 2 C -0.169434 3 C 0.062051 4 C 0.062053 5 C -0.169434 6 C -0.138103 7 H 0.146137 8 H 0.150736 9 H 0.150736 10 H 0.146137 11 C -0.366025 12 H 0.158223 13 H 0.156415 14 C -0.366026 15 H 0.156415 16 H 0.158222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008034 2 C -0.018698 3 C 0.062051 4 C 0.062053 5 C -0.018698 6 C 0.008034 11 C -0.051387 14 C -0.051389 APT charges: 1 1 C -0.153128 2 C -0.193694 3 C 0.072249 4 C 0.072252 5 C -0.193694 6 C -0.153127 7 H 0.178378 8 H 0.172854 9 H 0.172854 10 H 0.178378 11 C -0.463353 12 H 0.165559 13 H 0.221110 14 C -0.463355 15 H 0.221110 16 H 0.165560 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025251 2 C -0.020840 3 C 0.072249 4 C 0.072252 5 C -0.020841 6 C 0.025251 11 C -0.076684 14 C -0.076685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2470 Y= 0.0000 Z= 0.0000 Tot= 0.2470 N-N= 1.866631642070D+02 E-N=-3.231241418986D+02 KE=-2.480787233629D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086271 -1.081279 2 O -1.009384 -1.000095 3 O -0.986893 -0.982688 4 O -0.899533 -0.888553 5 O -0.832918 -0.832185 6 O -0.764087 -0.752300 7 O -0.716558 -0.712471 8 O -0.625609 -0.604265 9 O -0.602179 -0.556600 10 O -0.589328 -0.589814 11 O -0.524619 -0.505946 12 O -0.520448 -0.476443 13 O -0.503362 -0.506273 14 O -0.489461 -0.472662 15 O -0.483824 -0.468034 16 O -0.445098 -0.422623 17 O -0.423303 -0.419192 18 O -0.396349 -0.399894 19 O -0.394922 -0.395014 20 O -0.315721 -0.337605 21 V -0.025008 -0.291010 22 V 0.042007 -0.252201 23 V 0.042289 -0.247883 24 V 0.098290 -0.215652 25 V 0.143710 -0.196702 26 V 0.146426 -0.192330 27 V 0.157559 -0.207734 28 V 0.171053 -0.177273 29 V 0.192493 -0.180351 30 V 0.200478 -0.188816 31 V 0.201352 -0.206585 32 V 0.214869 -0.188874 33 V 0.217919 -0.200760 34 V 0.220575 -0.217522 35 V 0.222268 -0.214227 36 V 0.225169 -0.215927 37 V 0.227155 -0.182089 38 V 0.230273 -0.198215 39 V 0.231200 -0.221233 40 V 0.242830 -0.220030 Total kinetic energy from orbitals=-2.480787233629D+01 Exact polarizability: 107.317 0.000 101.884 0.000 0.001 13.023 Approx polarizability: 84.768 0.000 65.474 0.000 0.000 8.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0870 -0.0785 -0.0031 4.7061 5.0163 5.8081 Low frequencies --- 6.8155 194.5277 337.1496 Diagonal vibrational polarizability: 2.6900973 2.6591517 10.8015011 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 6.2493 194.5277 337.1496 Red. masses -- 3.1291 3.1733 2.5163 Frc consts -- 0.0001 0.0708 0.1685 IR Inten -- 0.0000 0.8189 0.0687 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 0.24 0.00 0.00 -0.34 -0.03 0.01 0.00 8 1 0.00 0.00 0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 9 1 0.00 0.00 -0.35 0.00 0.00 0.40 -0.02 0.03 0.00 10 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 -0.01 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 -0.41 0.00 0.00 -0.28 -0.01 0.49 0.00 13 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 0.24 0.00 14 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 15 1 0.00 0.00 0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 16 1 0.00 0.00 0.41 0.00 0.00 -0.28 -0.01 -0.49 0.00 4 5 6 A A A Frequencies -- 386.3914 411.0342 419.9356 Red. masses -- 2.0951 2.2778 2.9228 Frc consts -- 0.1843 0.2267 0.3037 IR Inten -- 0.0000 9.3550 2.0958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.04 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 0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 8 1 0.00 0.00 -0.10 0.00 0.00 -0.45 0.22 0.02 0.00 9 1 0.00 0.00 0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 10 1 0.00 0.00 -0.58 0.00 0.00 -0.02 -0.04 -0.18 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 0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 13 1 0.00 0.00 -0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 14 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 15 1 0.00 0.00 0.13 0.00 0.00 -0.47 0.47 -0.05 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 -- 473.5213 553.9383 576.7662 Red. masses -- 4.7267 6.8549 1.0726 Frc consts -- 0.6244 1.2393 0.2102 IR Inten -- 0.4027 0.8613 12.3084 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 0.24 -0.04 0.00 -0.16 -0.20 0.00 0.00 0.00 0.11 8 1 0.08 0.11 0.00 -0.04 0.33 0.00 0.00 0.00 0.25 9 1 -0.08 0.11 0.00 -0.04 -0.33 0.00 0.00 0.00 0.25 10 1 -0.24 -0.04 0.00 -0.16 0.20 0.00 0.00 0.00 0.11 11 6 0.11 -0.17 0.00 0.16 -0.02 0.00 0.00 0.00 0.01 12 1 0.20 -0.40 0.00 0.17 -0.03 0.00 0.00 0.00 0.48 13 1 -0.13 -0.18 0.00 0.16 -0.02 0.00 0.00 0.00 -0.43 14 6 -0.11 -0.17 0.00 0.16 0.02 0.00 0.00 0.00 0.01 15 1 0.13 -0.18 0.00 0.16 0.02 0.00 0.00 0.00 -0.43 16 1 -0.20 -0.40 0.00 0.17 0.03 0.00 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 595.3217 707.8085 805.5288 Red. masses -- 1.1189 2.6628 1.2631 Frc consts -- 0.2336 0.7860 0.4829 IR Inten -- 0.0000 0.0000 72.9876 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 -0.12 0.00 0.00 0.06 0.00 0.00 -0.60 8 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 9 1 0.00 0.00 -0.20 0.00 0.00 0.48 0.00 0.00 -0.32 10 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 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 0.48 0.00 0.00 0.08 0.00 0.00 0.16 13 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 14 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 15 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 16 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.5843 836.4057 895.8299 Red. masses -- 5.9973 3.4553 1.5253 Frc consts -- 2.3620 1.4242 0.7212 IR Inten -- 1.9301 0.7598 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 0.34 0.05 0.00 0.14 -0.11 0.00 0.00 0.00 0.39 8 1 -0.09 -0.21 0.00 0.26 0.15 0.00 0.00 0.00 0.56 9 1 0.09 -0.21 0.00 0.26 -0.15 0.00 0.00 0.00 -0.56 10 1 -0.34 0.05 0.00 0.14 0.11 0.00 0.00 0.00 -0.39 11 6 -0.15 0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 12 1 -0.22 0.23 0.00 -0.03 -0.11 0.00 0.00 0.00 -0.10 13 1 -0.02 0.06 0.00 -0.49 0.13 0.00 0.00 0.00 -0.06 14 6 0.15 0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 15 1 0.02 0.06 0.00 -0.49 -0.13 0.00 0.00 0.00 0.06 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 -- 951.5888 954.2814 958.9063 Red. masses -- 1.5679 1.5650 1.4496 Frc consts -- 0.8365 0.8397 0.7853 IR Inten -- 5.9139 2.6699 0.0351 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 0.08 -0.05 0.00 -0.08 0.17 0.00 0.00 0.00 -0.42 8 1 0.05 0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 9 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 10 1 0.08 0.05 0.00 0.08 0.17 0.00 0.00 0.00 -0.42 11 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 12 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 13 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 14 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 15 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 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 -- 983.7605 1029.2927 1036.8795 Red. masses -- 1.6671 1.3927 1.3613 Frc consts -- 0.9506 0.8693 0.8623 IR Inten -- 0.0000 0.0000 187.9776 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 0.01 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 0.57 0.00 0.00 0.02 0.00 0.00 -0.01 8 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 0.07 9 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 0.07 10 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 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 0.07 0.00 0.00 -0.49 0.00 0.00 0.49 13 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 0.49 14 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 15 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.0946 1163.5374 1194.4848 Red. masses -- 1.8790 1.4193 1.0642 Frc consts -- 1.3374 1.1321 0.8946 IR Inten -- 3.3524 16.1564 3.3932 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 -0.03 0.34 0.00 -0.26 0.50 0.00 -0.29 0.56 0.00 8 1 -0.58 0.06 0.00 0.31 -0.05 0.00 0.30 0.01 0.00 9 1 -0.58 -0.06 0.00 -0.31 -0.05 0.00 0.30 -0.01 0.00 10 1 -0.03 -0.34 0.00 0.26 0.50 0.00 -0.29 -0.56 0.00 11 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 12 1 0.03 -0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 13 1 -0.07 0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 14 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 15 1 -0.07 -0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 0.00 16 1 0.03 0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 25 26 27 A A A Frequencies -- 1268.1624 1314.9677 1330.1490 Red. masses -- 1.3567 1.2516 1.1726 Frc consts -- 1.2856 1.2751 1.2223 IR Inten -- 0.0119 7.3785 33.1034 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 0.00 -0.04 0.00 0.17 -0.34 0.00 -0.06 0.04 0.00 8 1 -0.67 -0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 9 1 0.67 -0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 10 1 0.00 -0.04 0.00 -0.17 -0.34 0.00 -0.06 -0.04 0.00 11 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 12 1 -0.04 0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 13 1 0.14 -0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 14 6 0.01 -0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 15 1 -0.14 -0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 16 1 0.04 0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.5857 1378.0357 1414.4614 Red. masses -- 1.5120 1.7694 5.9966 Frc consts -- 1.6346 1.9797 7.0687 IR Inten -- 2.0868 4.1279 23.3026 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 -0.06 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 -0.06 -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 0.15 -0.32 0.00 0.12 -0.12 0.00 0.24 -0.36 0.00 8 1 0.20 -0.03 0.00 0.53 0.03 0.00 0.08 -0.06 0.00 9 1 -0.20 -0.03 0.00 0.53 -0.03 0.00 0.08 0.06 0.00 10 1 -0.15 -0.32 0.00 0.12 0.12 0.00 0.24 0.36 0.00 11 6 0.04 -0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 12 1 -0.15 0.41 0.00 -0.04 0.19 0.00 -0.06 0.12 0.00 13 1 -0.35 -0.04 0.00 -0.34 -0.04 0.00 0.23 0.02 0.00 14 6 -0.04 -0.05 0.00 0.06 0.02 0.00 -0.05 0.02 0.00 15 1 0.35 -0.04 0.00 -0.34 0.04 0.00 0.23 -0.02 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 -- 1715.8778 1748.4169 1748.6794 Red. masses -- 10.1046 9.7326 9.4689 Frc consts -- 17.5284 17.5294 17.0596 IR Inten -- 0.2995 1.3539 0.8855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 0.30 0.00 -0.11 0.11 0.00 -0.25 0.14 0.00 2 6 0.40 -0.18 0.00 0.08 -0.07 0.00 0.22 -0.11 0.00 3 6 -0.14 0.08 0.00 0.36 -0.31 0.00 0.32 -0.18 0.00 4 6 -0.14 -0.08 0.00 0.36 0.30 0.00 -0.32 -0.19 0.00 5 6 0.40 0.18 0.00 0.07 0.07 0.00 -0.22 -0.11 0.00 6 6 -0.31 -0.30 0.00 -0.11 -0.11 0.00 0.25 0.14 0.00 7 1 -0.22 0.05 0.00 -0.08 0.00 0.00 -0.04 -0.19 0.00 8 1 -0.04 -0.17 0.00 0.11 -0.07 0.00 0.04 -0.11 0.00 9 1 -0.04 0.17 0.00 0.11 0.07 0.00 -0.04 -0.11 0.00 10 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 0.04 -0.19 0.00 11 6 0.07 -0.06 0.00 -0.31 0.21 0.00 -0.28 0.17 0.00 12 1 0.03 0.01 0.00 -0.18 -0.10 0.00 -0.16 -0.09 0.00 13 1 0.01 -0.06 0.00 -0.02 0.19 0.00 0.03 0.17 0.00 14 6 0.07 0.06 0.00 -0.31 -0.21 0.00 0.28 0.17 0.00 15 1 0.01 0.06 0.00 -0.02 -0.19 0.00 -0.03 0.17 0.00 16 1 0.03 -0.01 0.00 -0.18 0.09 0.00 0.17 -0.09 0.00 34 35 36 A A A Frequencies -- 1766.0741 2726.8968 2726.9727 Red. masses -- 9.7897 1.0957 1.0942 Frc consts -- 17.9903 4.8003 4.7940 IR Inten -- 0.0383 42.8067 37.8078 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -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 0.01 0.00 0.00 -0.01 0.00 3 6 0.29 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.29 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 -0.29 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.20 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 8 1 0.10 0.15 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 9 1 -0.10 0.15 0.00 0.00 0.07 0.00 0.00 0.09 0.00 10 1 -0.04 0.20 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 11 6 -0.18 0.12 0.00 -0.04 -0.05 0.00 0.04 0.05 0.00 12 1 -0.10 -0.04 0.00 0.50 0.18 0.00 -0.48 -0.18 0.00 13 1 0.02 0.12 0.00 -0.04 0.47 0.00 0.04 -0.46 0.00 14 6 0.18 0.12 0.00 -0.04 0.05 0.00 -0.04 0.05 0.00 15 1 -0.02 0.12 0.00 -0.04 -0.46 0.00 -0.04 -0.47 0.00 16 1 0.10 -0.04 0.00 0.49 -0.17 0.00 0.49 -0.18 0.00 37 38 39 A A A Frequencies -- 2744.9832 2748.5989 2755.5901 Red. masses -- 1.0700 1.0693 1.0734 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.2712 39.2529 98.3793 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 -0.04 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 -0.40 -0.20 0.00 -0.32 -0.16 0.00 0.49 0.25 0.00 8 1 -0.01 0.54 0.00 -0.01 0.60 0.00 -0.01 0.44 0.00 9 1 0.01 0.54 0.00 -0.01 -0.60 0.00 0.01 0.44 0.00 10 1 0.40 -0.20 0.00 -0.32 0.16 0.00 -0.49 0.25 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 0.02 0.00 0.06 0.02 0.00 0.05 0.02 0.00 13 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 16 1 -0.06 0.02 0.00 0.06 -0.02 0.00 -0.05 0.02 0.00 40 41 42 A A A Frequencies -- 2764.4104 2781.6561 2788.4189 Red. masses -- 1.0802 1.0543 1.0545 Frc consts -- 4.8637 4.8066 4.8309 IR Inten -- 190.7415 238.6873 115.0206 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 0.54 0.27 0.00 -0.03 -0.02 0.00 0.06 0.03 0.00 8 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 9 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 10 1 0.54 -0.27 0.00 0.03 -0.02 0.00 0.06 -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 0.07 0.03 0.00 0.43 0.19 0.00 -0.42 -0.18 0.00 13 1 0.00 -0.06 0.00 0.01 -0.52 0.00 -0.01 0.52 0.00 14 6 -0.01 0.00 0.00 0.04 0.03 0.00 0.04 0.03 0.00 15 1 0.00 0.06 0.00 -0.01 -0.52 0.00 -0.01 -0.52 0.00 16 1 0.07 -0.03 0.00 -0.43 0.19 0.00 -0.42 0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 560.89224 766.135661327.02790 X 1.00000 0.00000 0.00000 Y 0.00000 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) 0.15442 0.11305 0.06527 Rotational constants (GHZ): 3.21763 2.35564 1.35999 Zero-point vibrational energy 325783.5 (Joules/Mol) 77.86414 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.99 279.88 485.08 555.93 591.39 (Kelvin) 604.19 681.29 796.99 829.84 856.53 1018.38 1158.97 1176.32 1203.40 1288.90 1369.12 1373.00 1379.65 1415.41 1480.92 1491.84 1581.35 1674.07 1718.60 1824.60 1891.94 1913.79 1948.94 1982.68 2035.09 2468.76 2515.58 2515.96 2540.98 3923.39 3923.50 3949.41 3954.62 3964.67 3977.37 4002.18 4011.91 Zero-point correction= 0.124084 (Hartree/Particle) Thermal correction to Energy= 0.131216 Thermal correction to Enthalpy= 0.132160 Thermal correction to Gibbs Free Energy= 0.090827 Sum of electronic and zero-point Energies= 0.211375 Sum of electronic and thermal Energies= 0.218507 Sum of electronic and thermal Enthalpies= 0.219451 Sum of electronic and thermal Free Energies= 0.178118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.339 27.503 86.993 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.836 Vibrational 80.562 21.542 19.321 Vibration 1 0.593 1.987 8.945 Vibration 2 0.635 1.847 2.184 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.491 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.166939D-41 -41.777441 -96.196113 Total V=0 0.198289D+16 15.297299 35.223333 Vib (Bot) 0.148007D-54 -54.829717 -126.250090 Vib (Bot) 1 0.331583D+02 1.520592 3.501293 Vib (Bot) 2 0.102714D+01 0.011630 0.026779 Vib (Bot) 3 0.551739D+00 -0.258266 -0.594680 Vib (Bot) 4 0.465832D+00 -0.331771 -0.763931 Vib (Bot) 5 0.430099D+00 -0.366432 -0.843741 Vib (Bot) 6 0.418155D+00 -0.378663 -0.871904 Vib (Bot) 7 0.355154D+00 -0.449583 -1.035203 Vib (Bot) 8 0.282231D+00 -0.549395 -1.265029 Vib (Bot) 9 0.265056D+00 -0.576662 -1.327814 Vib (Bot) 10 0.252028D+00 -0.598551 -1.378215 Vib (V=0) 0.175802D+03 2.245023 5.169356 Vib (V=0) 1 0.336621D+02 1.527141 3.516372 Vib (V=0) 2 0.164237D+01 0.215472 0.496143 Vib (V=0) 3 0.124459D+01 0.095027 0.218807 Vib (V=0) 4 0.118337D+01 0.073122 0.168369 Vib (V=0) 5 0.115953D+01 0.064283 0.148018 Vib (V=0) 6 0.115181D+01 0.061380 0.141333 Vib (V=0) 7 0.111330D+01 0.046611 0.107327 Vib (V=0) 8 0.107416D+01 0.031067 0.071535 Vib (V=0) 9 0.106591D+01 0.027721 0.063829 Vib (V=0) 10 0.105993D+01 0.025276 0.058200 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270321D+06 5.431879 12.507364 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021861 0.000021680 -0.000000638 2 6 0.000132271 0.000070046 -0.000000504 3 6 -0.000115603 0.000143591 0.000000201 4 6 0.000064473 -0.000173368 0.000000820 5 6 0.000127527 0.000079036 -0.000000408 6 6 0.000007805 -0.000030045 0.000000127 7 1 0.000015810 -0.000005270 0.000000503 8 1 -0.000076404 -0.000052206 0.000000476 9 1 -0.000083524 -0.000039803 0.000000682 10 1 0.000003055 0.000016387 -0.000000469 11 6 -0.000066825 -0.000005490 -0.000000743 12 1 0.000012176 -0.000035886 0.000000155 13 1 0.000014508 0.000048298 0.000000205 14 6 -0.000041609 -0.000051468 -0.000000279 15 1 0.000050517 -0.000013623 -0.000000017 16 1 -0.000022314 0.000028120 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173368 RMS 0.000055824 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000173319 RMS 0.000035422 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 --- 0.00001 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03046 0.04439 0.04451 0.08569 0.08589 Eigenvalues --- 0.10409 0.10593 0.10777 0.10934 0.11210 Eigenvalues --- 0.11225 0.14608 0.14735 0.15348 0.16555 Eigenvalues --- 0.18502 0.26234 0.26377 0.26899 0.26944 Eigenvalues --- 0.27527 0.27958 0.28031 0.28082 0.37858 Eigenvalues --- 0.38717 0.39892 0.42589 0.66352 0.71797 Eigenvalues --- 0.75008 0.76588 Angle between quadratic step and forces= 30.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029089 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54490 -0.00001 0.00000 0.00009 0.00009 2.54499 R2 2.75571 -0.00004 0.00000 -0.00014 -0.00014 2.75557 R3 2.05733 0.00000 0.00000 -0.00001 -0.00001 2.05732 R4 2.78452 -0.00004 0.00000 -0.00017 -0.00017 2.78435 R5 2.05985 0.00001 0.00000 0.00001 0.00001 2.05986 R6 2.81135 -0.00017 0.00000 -0.00046 -0.00046 2.81089 R7 2.53905 -0.00004 0.00000 -0.00003 -0.00003 2.53902 R8 2.78453 -0.00004 0.00000 -0.00017 -0.00017 2.78435 R9 2.53905 -0.00004 0.00000 -0.00003 -0.00003 2.53902 R10 2.54490 -0.00001 0.00000 0.00009 0.00009 2.54499 R11 2.05985 0.00001 0.00000 0.00001 0.00001 2.05986 R12 2.05733 0.00000 0.00000 -0.00001 -0.00001 2.05732 R13 2.04088 -0.00002 0.00000 -0.00006 -0.00006 2.04082 R14 2.04008 -0.00003 0.00000 -0.00012 -0.00012 2.03996 R15 2.04009 -0.00004 0.00000 -0.00013 -0.00013 2.03996 R16 2.04087 -0.00002 0.00000 -0.00005 -0.00005 2.04082 A1 2.10621 0.00000 0.00000 0.00002 0.00002 2.10623 A2 2.12960 -0.00002 0.00000 -0.00018 -0.00018 2.12942 A3 2.04737 0.00002 0.00000 0.00016 0.00016 2.04754 A4 2.13234 -0.00003 0.00000 -0.00015 -0.00015 2.13219 A5 2.12127 -0.00008 0.00000 -0.00077 -0.00077 2.12050 A6 2.02957 0.00011 0.00000 0.00092 0.00092 2.03050 A7 2.04463 0.00003 0.00000 0.00013 0.00013 2.04476 A8 2.09622 0.00000 0.00000 -0.00010 -0.00010 2.09612 A9 2.14233 -0.00003 0.00000 -0.00003 -0.00003 2.14230 A10 2.04463 0.00003 0.00000 0.00013 0.00013 2.04476 A11 2.14234 -0.00003 0.00000 -0.00003 -0.00003 2.14230 A12 2.09622 0.00000 0.00000 -0.00010 -0.00010 2.09612 A13 2.13234 -0.00003 0.00000 -0.00015 -0.00015 2.13219 A14 2.02957 0.00011 0.00000 0.00092 0.00092 2.03050 A15 2.12127 -0.00008 0.00000 -0.00077 -0.00077 2.12050 A16 2.10621 0.00000 0.00000 0.00002 0.00002 2.10623 A17 2.04737 0.00002 0.00000 0.00016 0.00016 2.04754 A18 2.12960 -0.00002 0.00000 -0.00018 -0.00018 2.12942 A19 2.15843 0.00002 0.00000 0.00024 0.00024 2.15867 A20 2.15312 0.00003 0.00000 0.00030 0.00030 2.15342 A21 1.97164 -0.00005 0.00000 -0.00054 -0.00054 1.97110 A22 2.15311 0.00003 0.00000 0.00031 0.00031 2.15342 A23 2.15844 0.00002 0.00000 0.00022 0.00022 2.15867 A24 1.97164 -0.00005 0.00000 -0.00054 -0.00054 1.97110 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D7 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D10 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D11 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D14 3.14152 0.00000 0.00000 0.00007 0.00007 3.14159 D15 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D16 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D17 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00000 D22 -3.14153 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D23 -3.14151 0.00000 0.00000 -0.00009 -0.00009 -3.14159 D24 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00000 D25 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D28 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D29 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D30 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D31 3.14156 0.00000 0.00000 0.00004 0.00004 3.14159 D32 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001233 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-2.703541D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4583 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4735 -DE/DX = 0.0 ! ! R5 R(2,8) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4877 -DE/DX = -0.0002 ! ! R7 R(3,11) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4735 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,9) 1.09 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.08 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0796 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0796 -DE/DX = 0.0 ! ! R16 R(14,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.677 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0171 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.3058 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1742 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.5398 -DE/DX = -0.0001 ! ! A6 A(3,2,8) 116.286 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 117.1488 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.1047 -DE/DX = 0.0 ! ! A9 A(4,3,11) 122.7465 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1487 -DE/DX = 0.0 ! ! A11 A(3,4,14) 122.7469 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.1043 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1742 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.286 -DE/DX = 0.0001 ! ! A15 A(6,5,9) 121.5398 -DE/DX = -0.0001 ! ! A16 A(1,6,5) 120.6771 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.3058 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.0171 -DE/DX = 0.0 ! ! A19 A(3,11,12) 123.6688 -DE/DX = 0.0 ! ! A20 A(3,11,13) 123.3646 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9667 -DE/DX = 0.0 ! ! A22 A(4,14,15) 123.364 -DE/DX = 0.0 ! ! A23 A(4,14,16) 123.6696 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9665 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0007 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9986 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9995 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0002 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9995 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.001 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0007 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.001 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -179.9991 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.9996 -DE/DX = 0.0 ! ! D12 D(8,2,3,11) 0.0002 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0031 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 179.9956 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) 179.9971 -DE/DX = 0.0 ! ! D16 D(11,3,4,14) -0.0042 -DE/DX = 0.0 ! ! D17 D(2,3,11,12) 179.9997 -DE/DX = 0.0 ! ! D18 D(2,3,11,13) 0.0002 -DE/DX = 0.0 ! ! D19 D(4,3,11,12) -0.0005 -DE/DX = 0.0 ! ! D20 D(4,3,11,13) 180.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0037 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -179.9963 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) -179.995 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) 0.0049 -DE/DX = 0.0 ! ! D25 D(3,4,14,15) -179.9996 -DE/DX = 0.0 ! ! D26 D(3,4,14,16) 0.0003 -DE/DX = 0.0 ! ! D27 D(5,4,14,15) -0.0009 -DE/DX = 0.0 ! ! D28 D(5,4,14,16) 179.9989 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0021 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.9982 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.998 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C8H8|PTH115|10-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.1239541876,-0.3572591724,0.0001636353|C,0.222 6487436,-0.3736870255,0.0007096815|C,1.0224394872,0.8638732723,0.00021 5756|C,0.279082807,2.1525451624,-0.0009021693|C,-1.1926287396,2.079811 4616,-0.0014890765|C,-1.8526005838,0.9059094014,-0.0009704131|H,-1.712 3663622,-1.2732393863,0.0005228489|H,0.7814562021,-1.3095759306,0.0015 348644|H,-1.7230007269,3.0321024463,-0.0023695287|H,-2.9401074042,0.85 5150473,-0.0013766394|C,2.3644790236,0.7989772544,0.0007742696|H,3.005 9279585,1.6678352232,0.0004528666|H,2.9139571319,-0.1302838544,0.00158 50704|C,0.8948070237,3.3467653661,-0.0013523559|H,0.3654841303,4.28766 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 13:23:52 2018.