Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6280. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\Exercise 3\xylylene_optfreq_PM6.c hk 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 -9.11882 3.40366 2.61082 C -7.74602 3.40366 2.61082 C -7.02408 4.62878 2.61082 C -7.74195 5.85264 2.61119 C -9.16337 5.82327 2.61135 C -9.83488 4.62529 2.61106 H -5.04822 3.74299 2.61057 H -9.67955 2.45731 2.61074 H -7.18123 2.45933 2.61059 C -5.60236 4.65832 2.61056 C -7.0192 7.07737 2.61131 H -9.71061 6.77773 2.61143 H -10.93451 4.59893 2.61116 H -7.54535 8.00907 2.61156 H -5.08672 5.59588 2.61035 H -5.94925 7.06717 2.61114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,15) 1.07 estimate D2E/DX2 ! ! R15 R(11,14) 1.07 estimate D2E/DX2 ! ! R16 R(11,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 120.0 estimate D2E/DX2 ! ! A20 A(3,10,15) 120.0 estimate D2E/DX2 ! ! A21 A(7,10,15) 120.0 estimate D2E/DX2 ! ! A22 A(4,11,14) 120.0 estimate D2E/DX2 ! ! A23 A(4,11,16) 120.0 estimate D2E/DX2 ! ! A24 A(14,11,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9875 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9947 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -0.0135 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 179.9865 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 179.9818 estimate D2E/DX2 ! ! D20 D(4,3,10,15) -0.0182 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 179.9916 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 0.0078 estimate D2E/DX2 ! ! D25 D(3,4,11,14) 179.9984 estimate D2E/DX2 ! ! D26 D(3,4,11,16) -0.0016 estimate D2E/DX2 ! ! D27 D(5,4,11,14) 0.0027 estimate D2E/DX2 ! ! D28 D(5,4,11,16) -179.9973 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D30 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D31 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D32 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.118824 3.403656 2.610823 2 6 0 -7.746023 3.403656 2.610823 3 6 0 -7.024085 4.628777 2.610823 4 6 0 -7.741955 5.852643 2.611193 5 6 0 -9.163371 5.823270 2.611347 6 6 0 -9.834876 4.625295 2.611057 7 1 0 -5.048222 3.742987 2.610574 8 1 0 -9.679555 2.457310 2.610743 9 1 0 -7.181234 2.459334 2.610595 10 6 0 -5.602358 4.658320 2.610560 11 6 0 -7.019205 7.077369 2.611308 12 1 0 -9.710612 6.777726 2.611429 13 1 0 -10.934513 4.598928 2.611159 14 1 0 -7.545347 8.009074 2.611560 15 1 0 -5.086724 5.595882 2.610348 16 1 0 -5.949253 7.067168 2.611143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.084721 2.719058 2.165331 3.421526 4.611076 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.733593 2.483844 1.422034 2.450364 3.746722 11 C 4.231379 3.744921 2.448597 1.422083 2.483991 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.866796 4.609788 3.420252 2.165375 2.719511 15 H 4.589518 3.446407 2.165331 2.667616 4.082983 16 H 4.844327 4.080405 2.664773 2.165375 3.446423 6 7 8 9 10 6 C 0.000000 7 H 4.867291 0.000000 8 H 2.173542 4.806476 0.000000 9 H 3.425376 2.489479 2.498322 0.000000 10 C 4.232647 1.070000 4.633355 2.707100 0.000000 11 C 3.733721 3.873354 5.331267 4.620877 2.803436 12 H 2.156015 5.563049 4.320528 5.004624 4.622730 13 H 1.099953 5.948198 2.482226 4.320297 5.332486 14 H 4.085573 4.943190 5.947851 5.561672 3.873340 15 H 4.846337 1.853294 5.562798 3.771591 1.070000 16 H 4.589206 3.444131 5.930088 4.769687 2.433699 11 12 13 14 15 11 C 0.000000 12 H 2.708036 0.000000 13 H 4.633822 2.499019 0.000000 14 H 1.070000 2.490902 4.807863 0.000000 15 H 2.435012 4.772535 5.932162 3.445043 0.000000 16 H 1.070000 3.772478 5.562825 1.853294 1.705474 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 1.862805 -0.709541 0.000033 2 6 0 0.677578 -1.402230 -0.000130 3 6 0 -0.563890 -0.708781 0.000003 4 6 0 -0.561647 0.710085 -0.000063 5 6 0 0.680374 1.401945 -0.000053 6 6 0 1.864603 0.706485 0.000103 7 1 0 -1.822827 -2.470522 -0.000142 8 1 0 2.824429 -1.243648 0.000011 9 1 0 0.666446 -2.502506 -0.000139 10 6 0 -1.806266 -1.400651 0.000102 11 6 0 -1.803617 1.402784 -0.000045 12 1 0 0.671242 2.502116 0.000101 13 1 0 2.827295 1.238577 0.000127 14 1 0 -1.819485 2.472666 -0.000067 15 1 0 -2.724521 -0.851372 0.000419 16 1 0 -2.722228 0.854100 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4158620 2.3097230 1.3779719 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.520192004817 -1.340837577993 0.000062908223 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 1.280436792843 -2.649830754819 -0.000246285748 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 -1.065598409812 -1.339401078272 0.000005114359 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 -1.061358320648 1.341866877913 -0.000118822425 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 1.285721086409 2.649292792303 -0.000099622708 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 3.523589472537 1.335063424035 0.000194812159 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.444644332278 -4.668610905194 -0.000268413038 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 5.337396878807 -2.350153809611 0.000020583313 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 1.259400950731 -4.729050649310 -0.000261746464 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -3.413347321262 -2.646846222807 0.000191882187 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -3.408341676118 2.650877891633 -0.000085057185 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.268464002979 4.728314103979 0.000191210256 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 5.342813037662 2.340570968346 0.000240819624 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -3.438329174127 4.672662469358 -0.000127521029 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -5.148598410032 -1.608859957190 0.000792685807 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 -5.144264726342 1.614015667663 -0.000017191624 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.4085541437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109356738089 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0044 ********************************************************************** 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 -- -1.10105 -1.00847 -0.97560 -0.87725 -0.84814 Alpha occ. eigenvalues -- -0.76857 -0.71625 -0.62649 -0.60739 -0.57371 Alpha occ. eigenvalues -- -0.52151 -0.51889 -0.50063 -0.49650 -0.49453 Alpha occ. eigenvalues -- -0.44314 -0.43370 -0.38934 -0.38599 -0.29824 Alpha virt. eigenvalues -- -0.04124 0.03463 0.03556 0.09893 0.15114 Alpha virt. eigenvalues -- 0.15132 0.17452 0.17860 0.18458 0.18827 Alpha virt. eigenvalues -- 0.19068 0.20747 0.21310 0.21856 0.22130 Alpha virt. eigenvalues -- 0.22224 0.22626 0.22951 0.23432 0.24639 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.10105 -1.00847 -0.97560 -0.87725 -0.84814 1 1 C 1S 0.32995 0.37174 -0.19169 -0.26583 0.29616 2 1PX -0.11831 -0.02175 0.09177 0.05773 0.17445 3 1PY 0.05793 0.07240 0.13651 0.18091 0.12600 4 1PZ -0.00001 -0.00001 0.00001 0.00002 0.00001 5 2 C 1S 0.34845 0.12351 -0.41944 -0.22721 -0.19249 6 1PX -0.01309 0.17803 0.03532 -0.20166 0.15600 7 1PY 0.13190 0.04585 -0.00575 -0.01112 -0.01972 8 1PZ 0.00002 0.00001 -0.00002 -0.00001 0.00000 9 3 C 1S 0.40481 -0.30361 -0.28745 0.16300 -0.16210 10 1PX 0.07389 0.18150 -0.03839 -0.15902 -0.24259 11 1PY 0.06840 -0.04650 0.20357 -0.11275 -0.05526 12 1PZ -0.00001 0.00000 0.00000 0.00001 0.00003 13 4 C 1S 0.40495 -0.30358 0.28747 -0.16303 -0.16202 14 1PX 0.07358 0.18181 0.03901 0.15889 -0.24248 15 1PY -0.06853 0.04608 0.20349 -0.11236 0.05588 16 1PZ 0.00001 -0.00001 0.00000 0.00001 0.00000 17 5 C 1S 0.34816 0.12314 0.41966 0.22751 -0.19250 18 1PX -0.01348 0.17772 -0.03536 0.20163 0.15574 19 1PY -0.13189 -0.04615 -0.00592 -0.01143 0.01948 20 1PZ 0.00001 0.00001 0.00002 0.00002 0.00000 21 6 C 1S 0.32968 0.37142 0.19193 0.26633 0.29606 22 1PX -0.11836 -0.02185 -0.09149 -0.05726 0.17409 23 1PY -0.05782 -0.07256 0.13653 0.18086 -0.12648 24 1PZ -0.00002 -0.00002 -0.00001 -0.00001 0.00000 25 7 H 1S 0.05345 -0.11254 -0.12252 0.18788 0.14269 26 8 H 1S 0.09178 0.14140 -0.07983 -0.13810 0.18455 27 9 H 1S 0.10076 0.03032 -0.18795 -0.09221 -0.07290 28 10 C 1S 0.16063 -0.32786 -0.24930 0.38752 0.31203 29 1PX 0.07860 -0.05976 -0.09942 0.04732 -0.10178 30 1PY 0.05567 -0.08684 0.00624 -0.01036 0.01230 31 1PZ -0.00001 0.00000 0.00001 -0.00001 0.00001 32 11 C 1S 0.16082 -0.32821 0.24887 -0.38697 0.31260 33 1PX 0.07859 -0.05972 0.09942 -0.04739 -0.10178 34 1PY -0.05582 0.08692 0.00625 -0.01029 -0.01206 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 12 H 1S 0.10065 0.03018 0.18795 0.09243 -0.07291 37 13 H 1S 0.09168 0.14125 0.07991 0.13835 0.18445 38 14 H 1S 0.05349 -0.11268 0.12234 -0.18759 0.14306 39 15 H 1S 0.06623 -0.16614 -0.06837 0.14510 0.21962 40 16 H 1S 0.06634 -0.16633 0.06810 -0.14474 0.21986 6 7 8 9 10 O O O O O Eigenvalues -- -0.76857 -0.71625 -0.62649 -0.60739 -0.57371 1 1 C 1S -0.08513 -0.24843 0.03913 -0.02079 -0.18456 2 1PX -0.11346 -0.08084 0.36199 -0.07058 -0.13816 3 1PY -0.20236 0.15953 -0.10907 -0.30992 0.08275 4 1PZ -0.00002 0.00001 0.00002 -0.00004 -0.00002 5 2 C 1S 0.29522 0.13441 0.00451 0.08176 0.16823 6 1PX 0.03186 -0.29127 -0.09844 0.26299 0.01671 7 1PY -0.20290 -0.00485 -0.26533 -0.12939 -0.27148 8 1PZ 0.00000 0.00000 -0.00002 0.00000 -0.00005 9 3 C 1S -0.20633 0.19098 0.12090 -0.02023 -0.22535 10 1PX 0.04181 0.16183 -0.14369 -0.14920 0.11713 11 1PY -0.31703 -0.11976 -0.09380 0.24120 0.09641 12 1PZ 0.00000 -0.00003 -0.00001 0.00004 -0.00005 13 4 C 1S -0.20553 -0.19175 0.12085 -0.02062 0.22524 14 1PX 0.04302 -0.16183 -0.14372 -0.14945 -0.11686 15 1PY 0.31748 -0.11886 0.09416 -0.24092 0.09583 16 1PZ -0.00001 0.00000 0.00000 0.00004 -0.00003 17 5 C 1S 0.29566 -0.13335 0.00467 0.08225 -0.16821 18 1PX 0.03103 0.29154 -0.09811 0.26317 -0.01675 19 1PY 0.20281 -0.00447 0.26552 0.12973 -0.27136 20 1PZ 0.00002 0.00002 0.00000 0.00004 -0.00003 21 6 C 1S -0.08620 0.24841 0.03900 -0.02108 0.18449 22 1PX -0.11316 0.08091 0.36208 -0.06991 0.13859 23 1PY 0.20190 0.16025 0.10808 0.30998 0.08380 24 1PZ -0.00001 0.00000 0.00003 0.00000 0.00000 25 7 H 1S 0.18073 -0.17695 -0.06232 -0.23291 0.16820 26 8 H 1S -0.03831 -0.20316 0.26235 0.04834 -0.20686 27 9 H 1S 0.25383 0.06480 0.17490 0.11675 0.27803 28 10 C 1S 0.18012 -0.27591 -0.07628 -0.06342 0.02848 29 1PX -0.05744 0.18163 0.28100 -0.14382 -0.25402 30 1PY -0.15487 0.06266 0.03366 0.31653 -0.20610 31 1PZ 0.00000 -0.00002 -0.00005 0.00008 -0.00001 32 11 C 1S 0.17967 0.27620 -0.07636 -0.06358 -0.02838 33 1PX -0.05693 -0.18172 0.28108 -0.14414 0.25333 34 1PY 0.15501 0.06335 -0.03404 -0.31642 -0.20603 35 1PZ 0.00000 0.00000 -0.00001 0.00002 -0.00002 36 12 H 1S 0.25403 -0.06377 0.17498 0.11757 -0.27797 37 13 H 1S -0.03905 0.20330 0.26214 0.04819 0.20746 38 14 H 1S 0.18056 0.17746 -0.06250 -0.23298 -0.16797 39 15 H 1S 0.08043 -0.19039 -0.20534 0.17253 0.08880 40 16 H 1S 0.08002 0.19040 -0.20538 0.17256 -0.08850 11 12 13 14 15 O O O O O Eigenvalues -- -0.52151 -0.51889 -0.50063 -0.49650 -0.49453 1 1 C 1S 0.02143 0.05128 0.01780 -0.04559 0.00015 2 1PX -0.29550 -0.29863 -0.01701 -0.12838 0.00054 3 1PY 0.02750 0.03712 0.37981 0.01331 -0.00048 4 1PZ 0.00001 0.00000 0.00041 0.00139 0.36298 5 2 C 1S 0.07094 -0.02809 0.06059 0.06151 -0.00033 6 1PX 0.03303 0.25172 -0.18819 0.09180 -0.00020 7 1PY 0.43818 0.03666 -0.12342 -0.05981 0.00028 8 1PZ 0.00006 0.00003 0.00039 0.00146 0.37295 9 3 C 1S 0.01488 -0.02632 -0.05604 0.02454 -0.00004 10 1PX 0.21011 -0.34176 -0.02622 -0.12590 0.00058 11 1PY 0.02840 -0.12801 -0.25795 0.03068 0.00015 12 1PZ 0.00002 0.00005 0.00046 0.00172 0.41971 13 4 C 1S -0.01503 -0.02617 -0.05593 -0.02372 0.00017 14 1PX -0.21189 -0.34023 -0.02519 0.12641 -0.00044 15 1PY 0.02832 0.12864 0.25862 0.02862 -0.00037 16 1PZ 0.00003 0.00003 0.00042 0.00165 0.41980 17 5 C 1S -0.07126 -0.02784 0.05927 -0.06206 0.00015 18 1PX -0.03047 0.25159 -0.18933 -0.09046 0.00051 19 1PY 0.43803 -0.03985 0.12407 -0.06141 0.00004 20 1PZ 0.00005 0.00004 0.00037 0.00142 0.37281 21 6 C 1S -0.02115 0.05169 0.01853 0.04535 -0.00017 22 1PX 0.29396 -0.29998 -0.01498 0.12892 -0.00052 23 1PY 0.02710 -0.03639 -0.37942 0.01740 0.00033 24 1PZ 0.00006 -0.00001 0.00037 0.00140 0.36280 25 7 H 1S 0.06357 -0.01925 -0.25793 -0.31009 0.00150 26 8 H 1S -0.18875 -0.18066 -0.14141 -0.11704 0.00062 27 9 H 1S -0.28101 -0.04551 0.12081 0.06752 -0.00035 28 10 C 1S 0.02591 0.03080 -0.03387 0.06567 -0.00024 29 1PX -0.18581 0.35214 -0.03600 -0.16676 0.00072 30 1PY -0.07420 0.03603 0.32664 0.47450 -0.00227 31 1PZ 0.00004 -0.00006 0.00034 0.00108 0.23034 32 11 C 1S -0.02552 0.03088 -0.03437 -0.06546 0.00030 33 1PX 0.18781 0.35135 -0.03404 0.16742 -0.00062 34 1PY -0.07284 -0.03584 -0.32279 0.47689 -0.00153 35 1PZ 0.00001 0.00000 0.00024 0.00090 0.23040 36 12 H 1S 0.28069 -0.04738 0.12043 -0.06918 0.00011 37 13 H 1S 0.18795 -0.18121 -0.13898 0.11887 -0.00032 38 14 H 1S -0.06238 -0.01894 -0.25546 0.31206 -0.00096 39 15 H 1S 0.09442 -0.21506 0.15070 0.27164 -0.00122 40 16 H 1S -0.09628 -0.21468 0.14811 -0.27278 0.00092 16 17 18 19 20 O O O O O Eigenvalues -- -0.44314 -0.43370 -0.38934 -0.38599 -0.29824 1 1 C 1S 0.01824 0.00698 0.00002 -0.00001 0.00001 2 1PX 0.30981 -0.03718 -0.00004 0.00002 -0.00003 3 1PY 0.00779 0.30638 -0.00008 -0.00002 -0.00002 4 1PZ 0.00001 0.00004 0.46076 -0.26597 0.28683 5 2 C 1S 0.01056 -0.01202 0.00000 0.00004 -0.00001 6 1PX -0.33568 0.07213 -0.00001 -0.00002 -0.00003 7 1PY 0.01849 -0.31802 0.00002 0.00009 -0.00002 8 1PZ -0.00002 -0.00008 0.19088 -0.46797 0.33038 9 3 C 1S 0.03276 0.01094 -0.00001 -0.00001 0.00000 10 1PX 0.29194 -0.06818 -0.00004 -0.00003 -0.00001 11 1PY -0.01156 0.37495 -0.00004 -0.00007 0.00000 12 1PZ -0.00003 -0.00010 -0.37847 -0.33572 -0.22620 13 4 C 1S -0.03287 0.01151 -0.00001 -0.00002 -0.00001 14 1PX -0.29334 -0.06267 0.00001 0.00003 0.00000 15 1PY -0.01766 -0.37450 0.00003 0.00009 0.00002 16 1PZ 0.00000 0.00004 -0.38341 0.32992 0.22639 17 5 C 1S -0.01057 -0.01165 -0.00001 -0.00003 0.00003 18 1PX 0.33700 0.06607 -0.00002 -0.00006 0.00003 19 1PY 0.02406 0.31663 -0.00004 -0.00007 0.00000 20 1PZ 0.00002 0.00011 0.18328 0.47105 -0.33057 21 6 C 1S -0.01798 0.00749 0.00002 0.00001 -0.00002 22 1PX -0.31076 -0.03223 -0.00005 -0.00002 0.00003 23 1PY 0.00222 -0.30643 0.00004 0.00003 0.00000 24 1PZ -0.00004 0.00008 0.45635 0.27307 -0.28733 25 7 H 1S -0.04265 0.13985 -0.00005 -0.00004 -0.00001 26 8 H 1S 0.23751 -0.15200 0.00001 0.00003 -0.00001 27 9 H 1S -0.00691 0.26953 -0.00003 -0.00005 0.00000 28 10 C 1S -0.03062 -0.02896 0.00001 0.00001 0.00000 29 1PX -0.32168 -0.05517 -0.00008 -0.00005 -0.00011 30 1PY 0.03878 -0.17693 0.00013 0.00012 0.00011 31 1PZ 0.00009 -0.00013 -0.32877 -0.31270 -0.50707 32 11 C 1S 0.03013 -0.02984 -0.00001 0.00000 0.00000 33 1PX 0.32069 -0.06094 0.00000 0.00002 0.00003 34 1PY 0.04154 0.17729 0.00001 0.00000 0.00002 35 1PZ -0.00001 0.00001 -0.33330 0.30737 0.50715 36 12 H 1S 0.01216 0.26874 -0.00002 -0.00004 -0.00002 37 13 H 1S -0.24063 -0.14750 0.00001 0.00001 0.00001 38 14 H 1S 0.04497 0.13967 0.00000 -0.00001 0.00000 39 15 H 1S 0.19404 -0.06777 0.00004 0.00003 0.00001 40 16 H 1S -0.19509 -0.06471 -0.00001 0.00000 -0.00001 21 22 23 24 25 V V V V V Eigenvalues -- -0.04124 0.03463 0.03556 0.09893 0.15114 1 1 C 1S 0.00001 0.00001 0.00003 0.00000 -0.06114 2 1PX -0.00002 0.00000 -0.00004 0.00000 0.17347 3 1PY -0.00003 0.00001 -0.00004 -0.00001 -0.07368 4 1PZ 0.30237 -0.24394 0.48093 0.34742 0.00001 5 2 C 1S 0.00001 -0.00004 0.00001 0.00003 -0.11967 6 1PX 0.00002 0.00000 -0.00001 0.00001 0.38362 7 1PY 0.00002 -0.00004 0.00001 0.00003 -0.14968 8 1PZ -0.33988 0.45253 -0.21804 -0.35844 -0.00001 9 3 C 1S -0.00001 -0.00001 -0.00002 0.00000 0.04752 10 1PX -0.00003 -0.00002 -0.00005 0.00005 0.39908 11 1PY 0.00001 -0.00003 0.00000 0.00002 -0.20705 12 1PZ -0.22872 -0.36605 -0.36662 0.44273 -0.00004 13 4 C 1S 0.00001 0.00003 0.00001 0.00001 0.05806 14 1PX -0.00001 0.00000 0.00001 0.00002 0.37020 15 1PY -0.00003 -0.00003 0.00000 0.00002 -0.11901 16 1PZ -0.22891 -0.34451 0.38684 -0.44264 0.00002 17 5 C 1S 0.00002 -0.00004 0.00000 -0.00004 -0.05295 18 1PX 0.00003 -0.00003 0.00000 0.00000 0.33773 19 1PY 0.00002 -0.00002 -0.00002 -0.00002 -0.01286 20 1PZ -0.33999 0.46448 0.19122 0.35828 0.00001 21 6 C 1S 0.00001 0.00000 -0.00003 -0.00002 -0.02081 22 1PX -0.00002 0.00001 0.00004 0.00002 0.20409 23 1PY 0.00000 0.00000 0.00000 0.00001 -0.15699 24 1PZ 0.30290 -0.27135 -0.46589 -0.34723 0.00003 25 7 H 1S -0.00001 -0.00002 -0.00002 0.00002 -0.05819 26 8 H 1S 0.00000 -0.00001 -0.00002 0.00000 -0.19350 27 9 H 1S -0.00001 0.00001 -0.00002 0.00000 -0.06836 28 10 C 1S 0.00000 0.00000 0.00000 0.00001 0.07827 29 1PX 0.00011 0.00006 0.00006 -0.00003 0.19258 30 1PY -0.00010 -0.00007 -0.00006 0.00007 0.02565 31 1PZ 0.49017 0.31973 0.29404 -0.23453 -0.00005 32 11 C 1S 0.00001 -0.00001 0.00000 0.00000 0.12710 33 1PX 0.00001 0.00000 -0.00002 0.00001 0.26903 34 1PY 0.00001 0.00001 0.00000 0.00001 -0.11319 35 1PZ 0.49065 0.30239 -0.31149 0.23440 -0.00002 36 12 H 1S -0.00001 0.00003 0.00000 0.00003 0.08512 37 13 H 1S -0.00001 0.00000 0.00002 0.00001 -0.12022 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.01779 39 15 H 1S 0.00001 0.00002 0.00001 -0.00002 0.12254 40 16 H 1S 0.00000 0.00000 0.00000 0.00001 0.07976 26 27 28 29 30 V V V V V Eigenvalues -- 0.15132 0.17452 0.17860 0.18458 0.18827 1 1 C 1S 0.03954 0.20681 -0.00002 0.18151 -0.25429 2 1PX 0.11185 0.01965 0.18146 -0.09419 0.13467 3 1PY 0.32347 0.45693 0.18298 -0.11111 -0.05015 4 1PZ 0.00002 0.00004 0.00004 -0.00001 0.00002 5 2 C 1S 0.05656 0.04749 -0.15092 -0.19030 0.15767 6 1PX 0.07367 0.03686 0.43196 0.05516 0.15442 7 1PY 0.19032 0.06933 -0.03133 -0.27761 0.00124 8 1PZ 0.00005 0.00000 -0.00001 -0.00005 0.00002 9 3 C 1S 0.03103 -0.26600 0.35528 0.32569 -0.28031 10 1PX 0.10630 -0.04811 0.25903 -0.02289 0.32551 11 1PY 0.41411 -0.37489 -0.03338 -0.23571 0.00403 12 1PZ -0.00005 0.00003 -0.00004 0.00001 -0.00002 13 4 C 1S 0.00883 0.26402 -0.35071 0.33694 0.27222 14 1PX 0.18349 0.04696 -0.25819 -0.02466 -0.32003 15 1PY 0.44719 -0.37643 -0.02957 0.23458 -0.00132 16 1PZ 0.00000 0.00002 0.00000 0.00000 0.00002 17 5 C 1S -0.12126 -0.04796 0.14765 -0.19557 -0.16202 18 1PX 0.19803 -0.03909 -0.43098 0.05888 -0.15997 19 1PY 0.24140 0.06847 -0.02634 0.27799 -0.00004 20 1PZ 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 21 6 C 1S -0.07041 -0.20735 0.00286 0.18489 0.25253 22 1PX 0.03119 -0.02078 -0.18256 -0.09387 -0.14315 23 1PY 0.29227 0.45681 0.18517 0.10998 -0.05051 24 1PZ 0.00001 0.00001 -0.00003 -0.00002 -0.00003 25 7 H 1S 0.09317 -0.12591 0.02419 -0.07793 -0.01822 26 8 H 1S 0.03850 0.04761 -0.08497 -0.12058 0.07027 27 9 H 1S 0.20769 0.04055 0.11109 -0.13411 -0.13619 28 10 C 1S 0.10380 0.03155 -0.06746 -0.18095 0.20108 29 1PX 0.18911 0.00995 -0.03470 -0.18115 0.31653 30 1PY 0.14250 -0.06480 -0.03395 -0.20813 0.14170 31 1PZ 0.00003 -0.00004 0.00000 -0.00003 -0.00004 32 11 C 1S -0.02700 -0.03058 0.06507 -0.18576 -0.19643 33 1PX -0.01555 -0.00926 0.03272 -0.18718 -0.30766 34 1PY 0.09055 -0.06578 -0.03124 0.21085 0.13678 35 1PZ -0.00001 0.00000 0.00000 0.00000 0.00000 36 12 H 1S -0.20129 -0.03908 -0.11288 -0.12985 0.14135 37 13 H 1S -0.15662 -0.04494 0.08299 -0.12311 -0.06100 38 14 H 1S -0.10814 0.12609 -0.02528 -0.07651 0.01960 39 15 H 1S -0.01873 0.03077 0.06738 0.11126 0.05379 40 16 H 1S 0.09501 -0.03149 -0.06541 0.11124 -0.05293 31 32 33 34 35 V V V V V Eigenvalues -- 0.19068 0.20747 0.21310 0.21856 0.22130 1 1 C 1S -0.04299 -0.39337 -0.12336 -0.01585 -0.30642 2 1PX 0.39014 -0.01250 0.01688 0.06878 -0.09658 3 1PY 0.03435 0.07943 0.05801 0.01202 0.25028 4 1PZ 0.00002 0.00003 0.00002 0.00000 0.00002 5 2 C 1S 0.30305 0.22060 -0.19242 0.14658 0.17687 6 1PX 0.15700 0.17609 0.14859 -0.05222 0.21359 7 1PY 0.13268 0.09078 0.34723 0.04142 -0.10311 8 1PZ 0.00004 0.00003 0.00000 0.00001 0.00001 9 3 C 1S 0.06479 0.09956 0.12831 -0.07634 0.08346 10 1PX -0.20140 -0.23115 -0.08225 -0.13223 -0.02090 11 1PY -0.05559 -0.05441 -0.13487 0.06812 -0.04696 12 1PZ 0.00001 0.00000 0.00000 0.00003 0.00000 13 4 C 1S 0.07278 -0.09990 0.12793 -0.07620 0.08342 14 1PX -0.21057 0.23145 -0.08193 -0.13247 -0.02504 15 1PY 0.05413 -0.05517 0.13462 -0.06831 0.04515 16 1PZ -0.00001 0.00000 0.00001 -0.00001 -0.00001 17 5 C 1S 0.29965 -0.22016 -0.19270 0.14633 0.18485 18 1PX 0.15254 -0.17651 0.14725 -0.05250 0.21350 19 1PY -0.13336 0.09158 -0.34719 -0.04191 0.10507 20 1PZ 0.00004 -0.00003 -0.00004 0.00001 0.00004 21 6 C 1S -0.03847 0.39492 -0.12172 -0.01581 -0.30152 22 1PX 0.38663 0.01418 0.01725 0.06901 -0.08635 23 1PY -0.03432 0.08063 -0.05820 -0.01161 -0.25102 24 1PZ 0.00003 -0.00004 0.00002 0.00000 0.00001 25 7 H 1S -0.01039 -0.03218 -0.06806 0.08730 -0.16633 26 8 H 1S -0.29386 0.34514 0.09192 -0.03318 0.37734 27 9 H 1S -0.10703 -0.08500 0.45303 -0.07656 -0.20842 28 10 C 1S -0.03430 -0.06657 -0.10361 -0.30330 0.04097 29 1PX -0.21197 -0.19002 -0.07459 0.30147 -0.04240 30 1PY -0.04611 -0.09426 -0.13816 -0.15291 -0.15301 31 1PZ 0.00004 0.00003 -0.00002 -0.00009 -0.00003 32 11 C 1S -0.03975 0.06695 -0.10332 -0.30351 0.04064 33 1PX -0.22053 0.18989 -0.07415 0.30148 -0.04537 34 1PY 0.04938 -0.09529 0.13805 0.15243 0.15110 35 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0.97848 19 1PY 0.00000 0.00000 0.00000 1.07130 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00748 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10620 22 1PX 0.00000 1.04369 23 1PY 0.00000 0.00000 0.99484 24 1PZ 0.00000 0.00000 0.00000 0.99401 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85012 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85218 27 9 H 1S 0.00000 0.84651 28 10 C 1S 0.00000 0.00000 1.14212 29 1PX 0.00000 0.00000 0.00000 1.05370 30 1PY 0.00000 0.00000 0.00000 0.00000 1.10823 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.03209 32 11 C 1S 0.00000 1.14219 33 1PX 0.00000 0.00000 1.05383 34 1PY 0.00000 0.00000 0.00000 1.10821 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.03171 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84646 37 13 H 1S 0.00000 0.85220 38 14 H 1S 0.00000 0.00000 0.85019 39 15 H 1S 0.00000 0.00000 0.00000 0.84480 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84477 Gross orbital populations: 1 1 1 C 1S 1.10608 2 1PX 1.04363 3 1PY 0.99505 4 1PZ 0.99414 5 2 C 1S 1.11008 6 1PX 0.97857 7 1PY 1.07143 8 1PZ 1.00735 9 3 C 1S 1.08445 10 1PX 0.95189 11 1PY 0.96114 12 1PZ 0.96654 13 4 C 1S 1.08440 14 1PX 0.95194 15 1PY 0.96121 16 1PZ 0.96668 17 5 C 1S 1.11010 18 1PX 0.97848 19 1PY 1.07130 20 1PZ 1.00748 21 6 C 1S 1.10620 22 1PX 1.04369 23 1PY 0.99484 24 1PZ 0.99401 25 7 H 1S 0.85012 26 8 H 1S 0.85218 27 9 H 1S 0.84651 28 10 C 1S 1.14212 29 1PX 1.05370 30 1PY 1.10823 31 1PZ 1.03209 32 11 C 1S 1.14219 33 1PX 1.05383 34 1PY 1.10821 35 1PZ 1.03171 36 12 H 1S 0.84646 37 13 H 1S 0.85220 38 14 H 1S 0.85019 39 15 H 1S 0.84480 40 16 H 1S 0.84477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138904 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.167424 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.964028 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.964224 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.167354 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138740 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850124 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852181 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846510 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.336140 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.335950 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846458 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.852202 0.000000 0.000000 0.000000 14 H 0.000000 0.850191 0.000000 0.000000 15 H 0.000000 0.000000 0.844795 0.000000 16 H 0.000000 0.000000 0.000000 0.844772 Mulliken charges: 1 1 C -0.138904 2 C -0.167424 3 C 0.035972 4 C 0.035776 5 C -0.167354 6 C -0.138740 7 H 0.149876 8 H 0.147819 9 H 0.153490 10 C -0.336140 11 C -0.335950 12 H 0.153542 13 H 0.147798 14 H 0.149809 15 H 0.155205 16 H 0.155228 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008915 2 C -0.013934 3 C 0.035972 4 C 0.035776 5 C -0.013813 6 C 0.009058 10 C -0.031060 11 C -0.030913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3572 Y= 0.0003 Z= 0.0002 Tot= 0.3572 N-N= 1.874085541437D+02 E-N=-3.246254691465D+02 KE=-2.480215575409D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.101045 -1.093192 2 O -1.008469 -1.002338 3 O -0.975605 -0.971920 4 O -0.877247 -0.871573 5 O -0.848137 -0.847669 6 O -0.768573 -0.754837 7 O -0.716245 -0.711507 8 O -0.626488 -0.606297 9 O -0.607390 -0.567428 10 O -0.573709 -0.582199 11 O -0.521512 -0.500216 12 O -0.518889 -0.478408 13 O -0.500630 -0.478161 14 O -0.496496 -0.501793 15 O -0.494534 -0.477285 16 O -0.443145 -0.416915 17 O -0.433704 -0.420986 18 O -0.389342 -0.398099 19 O -0.385989 -0.390053 20 O -0.298235 -0.330202 21 V -0.041236 -0.298415 22 V 0.034630 -0.255641 23 V 0.035563 -0.250255 24 V 0.098933 -0.214862 25 V 0.151137 -0.176902 26 V 0.151320 -0.184518 27 V 0.174519 -0.173868 28 V 0.178598 -0.181380 29 V 0.184577 -0.203314 30 V 0.188271 -0.192173 31 V 0.190678 -0.192832 32 V 0.207469 -0.216910 33 V 0.213105 -0.218001 34 V 0.218562 -0.229369 35 V 0.221298 -0.213878 36 V 0.222239 -0.210659 37 V 0.226258 -0.179590 38 V 0.229509 -0.220966 39 V 0.234322 -0.199018 40 V 0.246393 -0.221074 Total kinetic energy from orbitals=-2.480215575409D+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 0.027483868 -0.029009463 0.000005177 2 6 -0.029119192 -0.031687459 -0.000019958 3 6 0.106474809 -0.009099156 -0.000007423 4 6 0.044834289 0.097482694 0.000005266 5 6 -0.042178435 -0.010547406 -0.000022146 6 6 -0.011622976 0.038677134 0.000024022 7 1 0.004075096 0.001535228 -0.000006105 8 1 0.002540155 0.004558191 -0.000002005 9 1 -0.002932649 0.004436110 0.000006490 10 6 -0.072070811 -0.013477421 0.000010490 11 6 -0.047179432 -0.056036586 -0.000001185 12 1 0.002433996 -0.004719896 0.000008136 13 1 0.005237942 -0.000020093 -0.000005025 14 1 0.003338871 0.002810617 0.000000426 15 1 0.006473010 -0.001105761 0.000002472 16 1 0.002211460 0.006203268 0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.106474809 RMS 0.029183464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061780500 RMS 0.014950160 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01797 0.01797 0.01797 0.01797 0.01808 Eigenvalues --- 0.01815 0.01823 0.02028 0.02029 0.02130 Eigenvalues --- 0.02159 0.02212 0.02296 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22469 0.24479 0.25000 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39674 Eigenvalues --- 0.39918 0.42148 0.42156 0.42308 0.42879 Eigenvalues --- 0.48497 0.49814 RFO step: Lambda=-3.74317004D-02 EMin= 1.79663397D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.997 Iteration 1 RMS(Cart)= 0.08741099 RMS(Int)= 0.00271160 Iteration 2 RMS(Cart)= 0.00408178 RMS(Int)= 0.00009271 Iteration 3 RMS(Cart)= 0.00000867 RMS(Int)= 0.00009256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 -0.01526 0.00000 -0.02985 -0.02994 2.56427 R2 2.67590 0.02929 0.00000 0.05832 0.05813 2.73403 R3 2.07869 -0.00522 0.00000 -0.01390 -0.01390 2.06479 R4 2.68721 0.03127 0.00000 0.06998 0.07006 2.75728 R5 2.07933 -0.00531 0.00000 -0.01417 -0.01417 2.06516 R6 2.68127 0.05613 0.00000 0.12480 0.12498 2.80626 R7 2.68725 -0.06178 0.00000 -0.13421 -0.13421 2.55304 R8 2.68666 0.03140 0.00000 0.07015 0.07024 2.75690 R9 2.68735 -0.06165 0.00000 -0.13396 -0.13396 2.55339 R10 2.59524 -0.01575 0.00000 -0.03084 -0.03093 2.56430 R11 2.07909 -0.00531 0.00000 -0.01414 -0.01414 2.06495 R12 2.07861 -0.00524 0.00000 -0.01395 -0.01395 2.06466 R13 2.02201 0.00080 0.00000 0.00194 0.00194 2.02395 R14 2.02201 0.00215 0.00000 0.00523 0.00523 2.02724 R15 2.02201 0.00081 0.00000 0.00196 0.00196 2.02397 R16 2.02201 0.00215 0.00000 0.00524 0.00524 2.02724 A1 2.10096 0.00578 0.00000 0.01023 0.00994 2.11090 A2 2.10570 -0.00275 0.00000 -0.00439 -0.00424 2.10146 A3 2.07652 -0.00304 0.00000 -0.00584 -0.00569 2.07083 A4 2.10330 0.00406 0.00000 0.01464 0.01462 2.11792 A5 2.10981 -0.00228 0.00000 -0.00858 -0.00857 2.10124 A6 2.07008 -0.00178 0.00000 -0.00606 -0.00605 2.06403 A7 2.07862 -0.00984 0.00000 -0.02477 -0.02447 2.05414 A8 2.12407 -0.01283 0.00000 -0.04921 -0.04936 2.07471 A9 2.08050 0.02268 0.00000 0.07398 0.07383 2.15433 A10 2.08061 -0.01016 0.00000 -0.02593 -0.02563 2.05498 A11 2.07798 0.02310 0.00000 0.07547 0.07532 2.15330 A12 2.12459 -0.01294 0.00000 -0.04954 -0.04969 2.07490 A13 2.10235 0.00428 0.00000 0.01532 0.01531 2.11766 A14 2.07073 -0.00189 0.00000 -0.00642 -0.00642 2.06431 A15 2.11010 -0.00238 0.00000 -0.00890 -0.00890 2.10121 A16 2.10053 0.00588 0.00000 0.01052 0.01023 2.11077 A17 2.07699 -0.00309 0.00000 -0.00602 -0.00588 2.07111 A18 2.10566 -0.00279 0.00000 -0.00449 -0.00435 2.10131 A19 2.09440 0.00159 0.00000 0.00803 0.00803 2.10242 A20 2.09440 0.00548 0.00000 0.02767 0.02767 2.12206 A21 2.09440 -0.00707 0.00000 -0.03569 -0.03569 2.05870 A22 2.09440 0.00159 0.00000 0.00802 0.00802 2.10241 A23 2.09440 0.00550 0.00000 0.02777 0.02777 2.12217 A24 2.09440 -0.00709 0.00000 -0.03579 -0.03579 2.05861 D1 -0.00019 0.00000 0.00000 0.00007 0.00007 -0.00012 D2 -3.14154 0.00000 0.00000 -0.00004 -0.00003 -3.14158 D3 3.14151 0.00000 0.00000 0.00003 0.00003 3.14154 D4 0.00016 0.00000 0.00000 -0.00007 -0.00007 0.00009 D5 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D6 -3.14148 0.00000 0.00000 -0.00004 -0.00004 -3.14152 D7 3.14144 0.00000 0.00000 0.00005 0.00005 3.14148 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 0.00030 -0.00001 0.00000 -0.00010 -0.00009 0.00020 D10 -3.14138 0.00000 0.00000 -0.00004 -0.00004 -3.14142 D11 -3.14153 0.00000 0.00000 0.00000 0.00001 -3.14152 D12 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D13 -0.00017 0.00000 0.00000 0.00004 0.00004 -0.00013 D14 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D15 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 D16 -0.00001 0.00000 0.00000 -0.00004 -0.00005 -0.00006 D17 -0.00024 0.00000 0.00000 0.00006 0.00006 -0.00018 D18 3.14136 0.00000 0.00000 0.00003 0.00003 3.14139 D19 3.14128 0.00001 0.00000 0.00011 0.00011 3.14138 D20 -0.00032 0.00000 0.00000 0.00008 0.00008 -0.00024 D21 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D22 -3.14138 0.00000 0.00000 -0.00007 -0.00007 -3.14145 D23 3.14145 0.00001 0.00000 0.00009 0.00009 3.14154 D24 0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00010 D25 3.14156 0.00000 0.00000 0.00002 0.00002 3.14159 D26 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D27 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D28 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D29 0.00018 0.00000 0.00000 -0.00008 -0.00008 0.00011 D30 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D31 3.14149 0.00000 0.00000 0.00005 0.00005 3.14154 D32 -0.00027 0.00001 0.00000 0.00011 0.00011 -0.00016 Item Value Threshold Converged? Maximum Force 0.061781 0.000450 NO RMS Force 0.014950 0.000300 NO Maximum Displacement 0.300984 0.001800 NO RMS Displacement 0.085021 0.001200 NO Predicted change in Energy=-2.039382D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.078516 3.409400 2.610840 2 6 0 -7.721633 3.395436 2.610785 3 6 0 -6.949788 4.633657 2.610811 4 6 0 -7.700557 5.914903 2.611167 5 6 0 -9.157911 5.848029 2.611297 6 6 0 -9.809684 4.657835 2.611079 7 1 0 -5.107910 3.610502 2.610489 8 1 0 -9.641172 2.472766 2.610773 9 1 0 -7.178481 2.447136 2.610590 10 6 0 -5.600710 4.561420 2.610547 11 6 0 -7.102815 7.126690 2.611328 12 1 0 -9.719132 6.785620 2.611423 13 1 0 -10.901781 4.625607 2.611183 14 1 0 -7.690602 8.022026 2.611581 15 1 0 -4.990770 5.443921 2.610366 16 1 0 -6.034691 7.226442 2.611223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356955 0.000000 3 C 2.455665 1.459087 0.000000 4 C 2.859426 2.519555 1.485007 0.000000 5 C 2.439922 2.842201 2.520021 1.458887 0.000000 6 C 1.446789 2.440002 2.859998 2.455328 1.356971 7 H 3.975696 2.622557 2.106979 3.468729 4.626990 8 H 1.092641 2.129777 3.451521 3.951493 3.409684 9 H 2.129809 1.092835 2.198448 3.506846 3.935000 10 C 3.663644 2.420296 1.351010 2.498254 3.782729 11 C 4.209709 3.782221 2.497725 1.351194 2.420412 12 H 3.436460 3.934889 3.507166 2.198361 1.092724 13 H 2.191678 3.409789 3.952001 3.451104 2.129647 14 H 4.816911 4.626695 3.468408 2.107147 2.622834 15 H 4.566065 3.413782 2.119972 2.750413 4.186689 16 H 4.882078 4.185974 2.749534 2.120199 3.413872 6 7 8 9 10 6 C 0.000000 7 H 4.817010 0.000000 8 H 2.191558 4.673854 0.000000 9 H 3.436630 2.375013 2.462825 0.000000 10 C 4.210078 1.071027 4.548386 2.638098 0.000000 11 C 3.663658 4.042675 5.301157 4.680166 2.972697 12 H 2.129711 5.598638 4.313559 5.027659 4.680648 13 H 1.092572 5.882124 2.494766 4.313780 5.301459 14 H 3.975964 5.111932 5.882093 5.598364 4.042702 15 H 4.882608 1.837157 5.518515 3.710364 1.072769 16 H 4.565995 3.732820 5.966921 4.914267 2.700126 11 12 13 14 15 11 C 0.000000 12 H 2.638455 0.000000 13 H 4.548358 2.462583 0.000000 14 H 1.071037 2.375633 4.674113 0.000000 15 H 2.700453 4.915035 5.967385 3.733058 0.000000 16 H 1.072772 3.710718 5.518415 1.837116 2.065709 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 1.838708 -0.724078 0.000008 2 6 0 0.674558 -1.421273 -0.000102 3 6 0 -0.616889 -0.742230 0.000000 4 6 0 -0.615809 0.742776 -0.000039 5 6 0 0.675881 1.420928 -0.000006 6 6 0 1.839437 0.722711 0.000079 7 1 0 -1.690087 -2.555406 -0.000081 8 1 0 2.797310 -1.248432 -0.000023 9 1 0 0.684566 -2.514062 -0.000141 10 6 0 -1.744878 -1.485782 0.000089 11 6 0 -1.743631 1.486914 -0.000057 12 1 0 0.686876 2.513597 0.000102 13 1 0 2.798360 1.246334 0.000100 14 1 0 -1.688369 2.556525 -0.000080 15 1 0 -2.716960 -1.032029 0.000353 16 1 0 -2.715957 1.033679 -0.000062 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1890511 2.3887146 1.3657320 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 186.9139839624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\xylylene_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000216 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.893362976425E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010424451 -0.008036665 0.000004745 2 6 -0.017483561 -0.006381070 -0.000007372 3 6 0.010286091 0.003962226 0.000007136 4 6 0.008884996 0.007323470 -0.000005480 5 6 -0.014157386 -0.012212590 -0.000014026 6 6 -0.001873420 0.013038943 0.000011914 7 1 0.007348247 -0.001022368 -0.000005103 8 1 -0.000894176 0.002592945 -0.000001367 9 1 0.000626924 0.002441426 0.000003206 10 6 -0.014722468 0.003958830 0.000000856 11 6 -0.003890290 -0.014875166 -0.000000601 12 1 0.002424212 -0.000592664 0.000004744 13 1 0.001792909 -0.002074620 -0.000003623 14 1 0.002705674 0.006893818 0.000001082 15 1 0.005875472 -0.000243336 0.000003177 16 1 0.002652325 0.005226824 0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.017483561 RMS 0.006409801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009941591 RMS 0.003157918 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= -2.00D-02 DEPred=-2.04D-02 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 9.82D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01797 0.01797 0.01797 0.01797 0.01809 Eigenvalues --- 0.01816 0.01823 0.02030 0.02030 0.02129 Eigenvalues --- 0.02160 0.02209 0.02296 0.15114 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16061 0.22000 0.22246 0.24452 0.25000 Eigenvalues --- 0.26700 0.33388 0.33651 0.33671 0.33685 Eigenvalues --- 0.36035 0.37230 0.37230 0.37231 0.38943 Eigenvalues --- 0.39967 0.40766 0.42152 0.42653 0.46851 Eigenvalues --- 0.48578 0.50913 RFO step: Lambda=-2.79839664D-03 EMin= 1.79663397D-02 Quartic linear search produced a step of 0.07124. Iteration 1 RMS(Cart)= 0.01921004 RMS(Int)= 0.00030527 Iteration 2 RMS(Cart)= 0.00030972 RMS(Int)= 0.00002797 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56427 -0.00744 -0.00213 -0.01593 -0.01809 2.54618 R2 2.73403 0.00421 0.00414 0.00941 0.01350 2.74753 R3 2.06479 -0.00176 -0.00099 -0.00547 -0.00646 2.05833 R4 2.75728 0.00987 0.00499 0.02493 0.02995 2.78723 R5 2.06516 -0.00181 -0.00101 -0.00561 -0.00662 2.05854 R6 2.80626 -0.00112 0.00890 -0.00258 0.00638 2.81264 R7 2.55304 -0.00164 -0.00956 -0.00355 -0.01311 2.53993 R8 2.75690 0.00994 0.00500 0.02511 0.03014 2.78704 R9 2.55339 -0.00182 -0.00954 -0.00401 -0.01355 2.53984 R10 2.56430 -0.00740 -0.00220 -0.01587 -0.01810 2.54620 R11 2.06495 -0.00175 -0.00101 -0.00544 -0.00645 2.05850 R12 2.06466 -0.00173 -0.00099 -0.00537 -0.00636 2.05830 R13 2.02395 0.00429 0.00014 0.01223 0.01237 2.03632 R14 2.02724 0.00314 0.00037 0.00894 0.00931 2.03655 R15 2.02397 0.00428 0.00014 0.01220 0.01234 2.03631 R16 2.02724 0.00313 0.00037 0.00890 0.00927 2.03651 A1 2.11090 -0.00013 0.00071 -0.00330 -0.00268 2.10822 A2 2.10146 0.00224 -0.00030 0.01591 0.01565 2.11711 A3 2.07083 -0.00210 -0.00041 -0.01261 -0.01297 2.05786 A4 2.11792 0.00258 0.00104 0.01178 0.01282 2.13074 A5 2.10124 0.00052 -0.00061 0.00606 0.00546 2.10669 A6 2.06403 -0.00311 -0.00043 -0.01785 -0.01827 2.04575 A7 2.05414 -0.00241 -0.00174 -0.00834 -0.00999 2.04415 A8 2.07471 0.00562 -0.00352 0.02346 0.01990 2.09461 A9 2.15433 -0.00321 0.00526 -0.01512 -0.00991 2.14442 A10 2.05498 -0.00253 -0.00183 -0.00886 -0.01059 2.04439 A11 2.15330 -0.00306 0.00537 -0.01449 -0.00917 2.14413 A12 2.07490 0.00560 -0.00354 0.02335 0.01977 2.09467 A13 2.11766 0.00261 0.00109 0.01193 0.01302 2.13069 A14 2.06431 -0.00314 -0.00046 -0.01804 -0.01850 2.04582 A15 2.10121 0.00053 -0.00063 0.00611 0.00548 2.10668 A16 2.11077 -0.00012 0.00073 -0.00322 -0.00257 2.10819 A17 2.07111 -0.00214 -0.00042 -0.01282 -0.01319 2.05792 A18 2.10131 0.00225 -0.00031 0.01603 0.01577 2.11708 A19 2.10242 0.00481 0.00057 0.03149 0.03206 2.13449 A20 2.12206 0.00264 0.00197 0.01688 0.01885 2.14091 A21 2.05870 -0.00744 -0.00254 -0.04837 -0.05091 2.00779 A22 2.10241 0.00481 0.00057 0.03148 0.03205 2.13446 A23 2.12217 0.00262 0.00198 0.01679 0.01877 2.14093 A24 2.05861 -0.00743 -0.00255 -0.04827 -0.05082 2.00779 D1 -0.00012 0.00000 0.00000 0.00009 0.00009 -0.00003 D2 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14157 D3 3.14154 0.00000 0.00000 0.00003 0.00003 3.14158 D4 0.00009 0.00000 0.00000 -0.00009 -0.00010 -0.00001 D5 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D6 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14159 D7 3.14148 0.00000 0.00000 0.00007 0.00008 3.14156 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D9 0.00020 0.00000 -0.00001 -0.00011 -0.00012 0.00009 D10 -3.14142 0.00000 0.00000 -0.00007 -0.00007 -3.14149 D11 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14151 D12 0.00004 0.00000 0.00000 0.00006 0.00006 0.00010 D13 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00009 D14 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 D15 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D16 -0.00006 0.00000 0.00000 -0.00006 -0.00006 -0.00012 D17 -0.00018 0.00000 0.00000 0.00013 0.00013 -0.00005 D18 3.14139 0.00000 0.00000 0.00016 0.00017 3.14155 D19 3.14138 0.00000 0.00001 0.00017 0.00018 3.14156 D20 -0.00024 0.00000 0.00001 0.00021 0.00022 -0.00002 D21 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00005 D22 -3.14145 0.00000 -0.00001 -0.00009 -0.00010 -3.14155 D23 3.14154 0.00000 0.00001 0.00011 0.00012 -3.14153 D24 0.00010 0.00000 0.00000 -0.00005 -0.00005 0.00005 D25 3.14159 0.00000 0.00000 0.00002 0.00003 -3.14157 D26 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D27 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 D28 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D29 0.00011 0.00000 -0.00001 -0.00010 -0.00010 0.00000 D30 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D31 3.14154 0.00000 0.00000 0.00006 0.00007 -3.14158 D32 -0.00016 0.00000 0.00001 0.00015 0.00016 -0.00001 Item Value Threshold Converged? Maximum Force 0.009942 0.000450 NO RMS Force 0.003158 0.000300 NO Maximum Displacement 0.080933 0.001800 NO RMS Displacement 0.019278 0.001200 NO Predicted change in Energy=-1.512628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.088355 3.399482 2.610874 2 6 0 -7.741013 3.389090 2.610749 3 6 0 -6.948005 4.632706 2.610804 4 6 0 -7.700162 5.917052 2.611119 5 6 0 -9.172670 5.834212 2.611226 6 6 0 -9.823004 4.654157 2.611110 7 1 0 -5.069939 3.638586 2.610350 8 1 0 -9.661408 2.473190 2.610818 9 1 0 -7.192026 2.448211 2.610598 10 6 0 -5.605224 4.573804 2.610551 11 6 0 -7.094260 7.116753 2.611314 12 1 0 -9.724497 6.773406 2.611413 13 1 0 -10.911221 4.607780 2.611205 14 1 0 -7.647774 8.041293 2.611561 15 1 0 -4.984360 5.454686 2.610543 16 1 0 -6.022235 7.226982 2.611248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347382 0.000000 3 C 2.470210 1.474937 0.000000 4 C 2.874932 2.528291 1.488383 0.000000 5 C 2.436189 2.833419 2.528389 1.474837 0.000000 6 C 1.453932 2.436202 2.875078 2.470093 1.347391 7 H 4.025523 2.682700 2.124948 3.479867 4.653297 8 H 1.089223 2.127626 3.467861 3.963164 3.396371 9 H 2.121551 1.089330 2.198082 3.505860 3.922748 10 C 3.675762 2.442363 1.344072 2.488589 3.783556 11 C 4.218354 3.783353 2.488349 1.344023 2.442273 12 H 3.433371 3.922728 3.505923 2.198016 1.089310 13 H 2.186967 3.396384 3.963294 3.467722 2.127603 14 H 4.860214 4.653137 3.479675 2.124887 2.682632 15 H 4.589841 3.444680 2.128745 2.754879 4.205470 16 H 4.904166 4.205189 2.754509 2.128698 3.444568 6 7 8 9 10 6 C 0.000000 7 H 4.860350 0.000000 8 H 2.186945 4.737059 0.000000 9 H 3.433400 2.433155 2.469508 0.000000 10 C 4.218545 1.077572 4.567845 2.652562 0.000000 11 C 3.675652 4.024365 5.305933 4.669565 2.946832 12 H 2.121537 5.611773 4.300678 5.012057 4.669759 13 H 1.089205 5.921141 2.473562 4.300715 5.306105 14 H 4.025458 5.101868 5.921021 5.611619 4.024362 15 H 4.904418 1.818115 5.546539 3.729971 1.077695 16 H 4.589692 3.712607 5.986829 4.919864 2.685750 11 12 13 14 15 11 C 0.000000 12 H 2.652552 0.000000 13 H 4.567727 2.469463 0.000000 14 H 1.077567 2.433170 4.736992 0.000000 15 H 2.685916 4.920154 5.987064 3.712722 0.000000 16 H 1.077677 3.729942 5.546386 1.818097 2.053830 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 1.847086 -0.727215 -0.000025 2 6 0 0.689531 -1.416783 -0.000064 3 6 0 -0.623066 -0.744081 -0.000002 4 6 0 -0.622706 0.744302 -0.000007 5 6 0 0.689967 1.416636 0.000050 6 6 0 1.847325 0.726717 0.000043 7 1 0 -1.741731 -2.550733 0.000056 8 1 0 2.809562 -1.237164 -0.000058 9 1 0 0.691015 -2.506112 -0.000140 10 6 0 -1.752180 -1.473212 0.000079 11 6 0 -1.751641 1.473620 -0.000070 12 1 0 0.691787 2.505944 0.000090 13 1 0 2.809922 1.236397 0.000070 14 1 0 -1.740963 2.551135 -0.000092 15 1 0 -2.732979 -1.026603 0.000162 16 1 0 -2.732518 1.027227 -0.000114 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2142349 2.3584134 1.3603038 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 186.7075947596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\xylylene_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.875655440496E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-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 0.001267071 -0.002366075 0.000000455 2 6 -0.000692980 0.001266810 0.000000955 3 6 -0.001931831 -0.001194764 -0.000000989 4 6 -0.001898582 -0.001135716 -0.000000696 5 6 0.000715280 -0.001257749 0.000000059 6 6 -0.001435267 0.002269776 0.000000929 7 1 0.002542694 0.000359796 -0.000001289 8 1 -0.000928909 0.000563921 -0.000000018 9 1 0.001587811 0.000653433 -0.000000643 10 6 -0.003870730 0.000177803 0.000001911 11 6 -0.001725589 -0.003383987 0.000000291 12 1 0.001342161 0.001075663 -0.000000118 13 1 0.000029080 -0.001091278 -0.000000742 14 1 0.001558559 0.002050511 -0.000000332 15 1 0.002551152 -0.000424419 -0.000000263 16 1 0.000890079 0.002436275 0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.003870730 RMS 0.001392054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003205965 RMS 0.000964899 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.77D-03 DEPred=-1.51D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 8.4853D-01 3.6401D-01 Trust test= 1.17D+00 RLast= 1.21D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01797 0.01797 0.01797 0.01797 0.01809 Eigenvalues --- 0.01815 0.01823 0.02032 0.02033 0.02133 Eigenvalues --- 0.02165 0.02211 0.02299 0.10337 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16043 Eigenvalues --- 0.16183 0.22000 0.22417 0.24449 0.25000 Eigenvalues --- 0.27078 0.33651 0.33666 0.33685 0.33731 Eigenvalues --- 0.36404 0.37230 0.37230 0.37253 0.39943 Eigenvalues --- 0.40476 0.42150 0.42292 0.44974 0.48543 Eigenvalues --- 0.48578 0.51294 RFO step: Lambda=-3.36617454D-04 EMin= 1.79663397D-02 Quartic linear search produced a step of 0.23855. Iteration 1 RMS(Cart)= 0.00843735 RMS(Int)= 0.00007140 Iteration 2 RMS(Cart)= 0.00007208 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54618 0.00057 -0.00432 0.00329 -0.00104 2.54515 R2 2.74753 0.00181 0.00322 0.00509 0.00830 2.75583 R3 2.05833 0.00001 -0.00154 0.00057 -0.00097 2.05736 R4 2.78723 -0.00159 0.00715 -0.00711 0.00004 2.78727 R5 2.05854 0.00024 -0.00158 0.00141 -0.00017 2.05836 R6 2.81264 -0.00071 0.00152 -0.00003 0.00150 2.81414 R7 2.53993 0.00122 -0.00313 0.00184 -0.00129 2.53864 R8 2.78704 -0.00153 0.00719 -0.00695 0.00025 2.78728 R9 2.53984 0.00131 -0.00323 0.00217 -0.00106 2.53878 R10 2.54620 0.00057 -0.00432 0.00327 -0.00105 2.54515 R11 2.05850 0.00025 -0.00154 0.00142 -0.00012 2.05838 R12 2.05830 0.00002 -0.00152 0.00059 -0.00093 2.05737 R13 2.03632 0.00095 0.00295 0.00142 0.00437 2.04069 R14 2.03655 0.00112 0.00222 0.00249 0.00471 2.04126 R15 2.03631 0.00096 0.00294 0.00145 0.00439 2.04070 R16 2.03651 0.00113 0.00221 0.00254 0.00475 2.04126 A1 2.10822 -0.00061 -0.00064 -0.00157 -0.00222 2.10600 A2 2.11711 0.00142 0.00373 0.00727 0.01101 2.12811 A3 2.05786 -0.00081 -0.00309 -0.00570 -0.00878 2.04908 A4 2.13074 0.00023 0.00306 -0.00007 0.00299 2.13372 A5 2.10669 0.00164 0.00130 0.01159 0.01290 2.11959 A6 2.04575 -0.00187 -0.00436 -0.01152 -0.01588 2.02987 A7 2.04415 0.00040 -0.00238 0.00170 -0.00067 2.04348 A8 2.09461 0.00007 0.00475 -0.00328 0.00146 2.09607 A9 2.14442 -0.00047 -0.00236 0.00158 -0.00079 2.14363 A10 2.04439 0.00035 -0.00253 0.00154 -0.00097 2.04342 A11 2.14413 -0.00042 -0.00219 0.00172 -0.00047 2.14366 A12 2.09467 0.00007 0.00472 -0.00326 0.00144 2.09611 A13 2.13069 0.00023 0.00311 -0.00004 0.00307 2.13375 A14 2.04582 -0.00187 -0.00441 -0.01153 -0.01595 2.02987 A15 2.10668 0.00164 0.00131 0.01157 0.01288 2.11956 A16 2.10819 -0.00061 -0.00061 -0.00156 -0.00219 2.10600 A17 2.05792 -0.00082 -0.00315 -0.00572 -0.00886 2.04906 A18 2.11708 0.00143 0.00376 0.00728 0.01105 2.12813 A19 2.13449 0.00166 0.00765 0.00827 0.01592 2.15040 A20 2.14091 0.00154 0.00450 0.00981 0.01430 2.15522 A21 2.00779 -0.00320 -0.01215 -0.01807 -0.03022 1.97757 A22 2.13446 0.00166 0.00765 0.00831 0.01595 2.15041 A23 2.14093 0.00154 0.00448 0.00982 0.01430 2.15523 A24 2.00779 -0.00321 -0.01212 -0.01813 -0.03025 1.97754 D1 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 D2 3.14157 0.00000 -0.00001 0.00003 0.00002 3.14158 D3 3.14158 0.00000 0.00001 -0.00001 -0.00001 3.14157 D4 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 D5 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D6 -3.14159 0.00000 -0.00002 -0.00002 -0.00003 3.14156 D7 3.14156 0.00000 0.00002 0.00000 0.00002 3.14158 D8 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D9 0.00009 0.00000 -0.00003 0.00001 -0.00002 0.00007 D10 -3.14149 0.00000 -0.00002 0.00000 -0.00002 -3.14151 D11 -3.14151 0.00000 0.00000 -0.00002 -0.00001 -3.14152 D12 0.00010 0.00000 0.00001 -0.00003 -0.00001 0.00009 D13 -0.00009 0.00000 0.00001 -0.00001 0.00000 -0.00010 D14 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D15 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D16 -0.00012 0.00000 -0.00001 0.00001 0.00000 -0.00013 D17 -0.00005 0.00000 0.00003 0.00004 0.00007 0.00002 D18 3.14155 0.00000 0.00004 -0.00001 0.00003 3.14159 D19 3.14156 0.00000 0.00004 0.00002 0.00007 -3.14155 D20 -0.00002 0.00000 0.00005 -0.00002 0.00003 0.00001 D21 0.00005 0.00000 0.00002 0.00000 0.00002 0.00007 D22 -3.14155 0.00000 -0.00002 0.00003 0.00000 -3.14154 D23 -3.14153 0.00000 0.00003 -0.00001 0.00002 -3.14151 D24 0.00005 0.00000 -0.00001 0.00002 0.00000 0.00006 D25 -3.14157 0.00000 0.00001 -0.00004 -0.00004 3.14158 D26 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 D27 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 D28 3.14159 0.00000 -0.00001 0.00000 0.00000 3.14159 D29 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 D30 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D31 -3.14158 0.00000 0.00002 -0.00001 0.00000 -3.14158 D32 -0.00001 0.00000 0.00004 -0.00001 0.00003 0.00002 Item Value Threshold Converged? Maximum Force 0.003206 0.000450 NO RMS Force 0.000965 0.000300 NO Maximum Displacement 0.023559 0.001800 NO RMS Displacement 0.008444 0.001200 NO Predicted change in Energy=-2.343510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.092327 3.394567 2.610892 2 6 0 -7.745514 3.387144 2.610750 3 6 0 -6.951519 4.630154 2.610807 4 6 0 -7.703924 5.915276 2.611121 5 6 0 -9.176491 5.831175 2.611221 6 6 0 -9.829167 4.653049 2.611120 7 1 0 -5.057472 3.643993 2.610296 8 1 0 -9.673241 2.473790 2.610829 9 1 0 -7.182432 2.454740 2.610588 10 6 0 -5.609382 4.572188 2.610558 11 6 0 -7.097565 7.114118 2.611321 12 1 0 -9.714048 6.778538 2.611403 13 1 0 -10.916440 4.597087 2.611195 14 1 0 -7.636868 8.049703 2.611536 15 1 0 -4.975106 5.446547 2.610580 16 1 0 -6.024656 7.239322 2.611266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346834 0.000000 3 C 2.471788 1.474958 0.000000 4 C 2.877784 2.528473 1.489178 0.000000 5 C 2.438062 2.832134 2.528428 1.474967 0.000000 6 C 1.458324 2.438057 2.877739 2.471816 1.346836 7 H 4.042557 2.700285 2.135399 3.487468 4.663698 8 H 1.088710 2.133155 3.472417 3.965102 3.393935 9 H 2.128608 1.089237 2.187635 3.499609 3.921298 10 C 3.676643 2.442824 1.343389 2.488171 3.782766 11 C 4.220680 3.782878 2.488253 1.343463 2.442923 12 H 3.440610 3.921311 3.499588 2.187652 1.089249 13 H 2.184821 3.393926 3.965059 3.472446 2.133166 14 H 4.877361 4.663824 3.487551 2.135480 2.700426 15 H 4.600232 3.451999 2.138389 2.768782 4.218954 16 H 4.918613 4.219079 2.768905 2.138467 3.452093 6 7 8 9 10 6 C 0.000000 7 H 4.877219 0.000000 8 H 2.184830 4.761796 0.000000 9 H 3.440605 2.435113 2.490882 0.000000 10 C 4.220560 1.079884 4.573645 2.637816 0.000000 11 C 3.676752 4.025388 5.307235 4.660151 2.945522 12 H 2.128604 5.613294 4.304941 5.010420 4.660072 13 H 1.088712 5.935983 2.460474 4.304935 5.307117 14 H 4.042701 5.105249 5.936128 5.613387 4.025396 15 H 4.918491 1.804435 5.559655 3.717957 1.080190 16 H 4.600339 3.723149 6.001872 4.922669 2.699270 11 12 13 14 15 11 C 0.000000 12 H 2.637915 0.000000 13 H 4.573756 2.490878 0.000000 14 H 1.079892 2.435269 4.761947 0.000000 15 H 2.699190 4.922578 6.001753 3.723090 0.000000 16 H 1.080190 3.718056 5.559762 1.804424 2.077402 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 1.849717 -0.729031 -0.000037 2 6 0 0.691269 -1.416025 -0.000060 3 6 0 -0.622022 -0.744633 -0.000001 4 6 0 -0.622167 0.744545 -0.000006 5 6 0 0.691046 1.416109 0.000058 6 6 0 1.849602 0.729293 0.000038 7 1 0 -1.758102 -2.552740 0.000114 8 1 0 2.816301 -1.230037 -0.000061 9 1 0 0.676547 -2.505163 -0.000124 10 6 0 -1.750893 -1.472879 0.000075 11 6 0 -1.751223 1.472643 -0.000075 12 1 0 0.676184 2.505256 0.000102 13 1 0 2.816116 1.230437 0.000084 14 1 0 -1.758627 2.552509 -0.000066 15 1 0 -2.740067 -1.038893 0.000125 16 1 0 -2.740333 1.038508 -0.000129 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2136912 2.3540113 1.3587409 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 186.6220113415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\xylylene_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000112 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873045534818E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-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 0.000225042 0.000265431 -0.000001018 2 6 0.000284111 0.001056466 0.000000682 3 6 -0.001645969 0.000153189 -0.000000104 4 6 -0.000650507 -0.001435331 0.000000728 5 6 0.001065458 -0.000254751 0.000001281 6 6 0.000344582 0.000066361 -0.000001044 7 1 0.000238627 0.000402683 0.000001086 8 1 -0.000112023 0.000104575 0.000000687 9 1 0.000267384 -0.000291422 -0.000000433 10 6 -0.000359064 0.000115410 -0.000001159 11 6 -0.000121356 -0.000450212 -0.000001654 12 1 -0.000118957 0.000371848 -0.000000520 13 1 0.000037446 -0.000146995 0.000000365 14 1 0.000466826 0.000000676 0.000000536 15 1 0.000263259 -0.000354881 -0.000000035 16 1 -0.000184858 0.000396953 0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001645969 RMS 0.000442442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001369424 RMS 0.000315663 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.61D-04 DEPred=-2.34D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 8.4853D-01 1.9393D-01 Trust test= 1.11D+00 RLast= 6.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01797 0.01797 0.01797 0.01797 0.01809 Eigenvalues --- 0.01815 0.01823 0.02032 0.02035 0.02138 Eigenvalues --- 0.02168 0.02213 0.02301 0.09093 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16067 Eigenvalues --- 0.16287 0.22000 0.22617 0.24449 0.25000 Eigenvalues --- 0.27457 0.33650 0.33653 0.33685 0.33762 Eigenvalues --- 0.36902 0.37230 0.37230 0.37263 0.39942 Eigenvalues --- 0.40266 0.42153 0.43013 0.43504 0.47074 Eigenvalues --- 0.48573 0.52353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.27518711D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12324 -0.12324 Iteration 1 RMS(Cart)= 0.00188064 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54515 -0.00027 -0.00013 -0.00071 -0.00084 2.54431 R2 2.75583 -0.00031 0.00102 -0.00110 -0.00007 2.75576 R3 2.05736 -0.00003 -0.00012 -0.00012 -0.00024 2.05713 R4 2.78727 -0.00117 0.00000 -0.00258 -0.00258 2.78469 R5 2.05836 0.00039 -0.00002 0.00116 0.00114 2.05950 R6 2.81414 -0.00137 0.00019 -0.00329 -0.00311 2.81103 R7 2.53864 0.00014 -0.00016 -0.00011 -0.00027 2.53837 R8 2.78728 -0.00119 0.00003 -0.00264 -0.00261 2.78468 R9 2.53878 0.00003 -0.00013 -0.00042 -0.00055 2.53823 R10 2.54515 -0.00027 -0.00013 -0.00073 -0.00086 2.54429 R11 2.05838 0.00038 -0.00001 0.00114 0.00113 2.05951 R12 2.05737 -0.00003 -0.00011 -0.00013 -0.00024 2.05713 R13 2.04069 -0.00022 0.00054 -0.00093 -0.00039 2.04030 R14 2.04126 -0.00013 0.00058 -0.00071 -0.00013 2.04114 R15 2.04070 -0.00023 0.00054 -0.00095 -0.00041 2.04029 R16 2.04126 -0.00014 0.00059 -0.00072 -0.00014 2.04112 A1 2.10600 -0.00005 -0.00027 0.00035 0.00007 2.10607 A2 2.12811 0.00018 0.00136 0.00014 0.00150 2.12961 A3 2.04908 -0.00013 -0.00108 -0.00049 -0.00157 2.04751 A4 2.13372 -0.00028 0.00037 -0.00141 -0.00104 2.13268 A5 2.11959 0.00022 0.00159 0.00007 0.00166 2.12125 A6 2.02987 0.00006 -0.00196 0.00134 -0.00061 2.02926 A7 2.04348 0.00032 -0.00008 0.00103 0.00095 2.04443 A8 2.09607 0.00004 0.00018 0.00018 0.00036 2.09643 A9 2.14363 -0.00036 -0.00010 -0.00121 -0.00130 2.14232 A10 2.04342 0.00034 -0.00012 0.00113 0.00101 2.04442 A11 2.14366 -0.00037 -0.00006 -0.00125 -0.00131 2.14235 A12 2.09611 0.00003 0.00018 0.00012 0.00030 2.09641 A13 2.13375 -0.00028 0.00038 -0.00144 -0.00106 2.13269 A14 2.02987 0.00006 -0.00197 0.00134 -0.00062 2.02925 A15 2.11956 0.00022 0.00159 0.00009 0.00168 2.12124 A16 2.10600 -0.00005 -0.00027 0.00034 0.00007 2.10607 A17 2.04906 -0.00013 -0.00109 -0.00047 -0.00156 2.04750 A18 2.12813 0.00018 0.00136 0.00013 0.00149 2.12961 A19 2.15040 0.00027 0.00196 0.00079 0.00275 2.15315 A20 2.15522 0.00029 0.00176 0.00105 0.00281 2.15803 A21 1.97757 -0.00057 -0.00372 -0.00184 -0.00556 1.97201 A22 2.15041 0.00027 0.00197 0.00075 0.00272 2.15313 A23 2.15523 0.00029 0.00176 0.00102 0.00279 2.15802 A24 1.97754 -0.00056 -0.00373 -0.00178 -0.00551 1.97203 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D5 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D6 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D7 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D8 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D9 0.00007 0.00000 0.00000 0.00001 0.00001 0.00007 D10 -3.14151 0.00000 0.00000 0.00000 -0.00001 -3.14151 D11 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D12 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D13 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D14 3.14149 0.00000 0.00000 0.00000 0.00000 3.14148 D15 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D16 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D17 0.00002 0.00000 0.00001 -0.00005 -0.00004 -0.00002 D18 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D19 -3.14155 0.00000 0.00001 -0.00006 -0.00006 3.14158 D20 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D21 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00007 D22 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14154 D23 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D24 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D25 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D26 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D27 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D28 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D31 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D32 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.001369 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.007355 0.001800 NO RMS Displacement 0.001882 0.001200 NO Predicted change in Energy=-1.253644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.092162 3.394719 2.610889 2 6 0 -7.745794 3.387189 2.610743 3 6 0 -6.953727 4.629812 2.610792 4 6 0 -7.705317 5.913504 2.611111 5 6 0 -9.176590 5.830945 2.611219 6 6 0 -9.828971 4.653173 2.611118 7 1 0 -5.056083 3.647851 2.610329 8 1 0 -9.674461 2.474967 2.610844 9 1 0 -7.180932 2.455156 2.610578 10 6 0 -5.611655 4.573619 2.610546 11 6 0 -7.097540 7.111302 2.611309 12 1 0 -9.712910 6.779694 2.611397 13 1 0 -10.916029 4.595533 2.611204 14 1 0 -7.632977 8.048853 2.611554 15 1 0 -4.976112 5.446975 2.610575 16 1 0 -6.024892 7.238099 2.611273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346389 0.000000 3 C 2.469486 1.473595 0.000000 4 C 2.875347 2.526640 1.487533 0.000000 5 C 2.437688 2.831805 2.526627 1.473588 0.000000 6 C 1.458285 2.437692 2.875339 2.469482 1.346382 7 H 4.044009 2.702312 2.136656 3.485918 4.663097 8 H 1.088584 2.133519 3.470698 3.962457 3.392707 9 H 2.129690 1.089842 2.186493 3.497879 3.921556 10 C 3.674743 2.441754 1.343248 2.485702 3.780163 11 C 4.217998 3.780112 2.485654 1.343172 2.441673 12 H 3.441422 3.921560 3.497869 2.186484 1.089846 13 H 2.183677 3.392710 3.962450 3.470694 2.133516 14 H 4.877519 4.663029 3.485861 2.136574 2.702196 15 H 4.599307 3.451645 2.139794 2.768792 4.217991 16 H 4.917288 4.217939 2.768736 2.139715 3.451563 6 7 8 9 10 6 C 0.000000 7 H 4.877616 0.000000 8 H 2.183680 4.764983 0.000000 9 H 3.441423 2.436699 2.493607 0.000000 10 C 4.218066 1.079679 4.572825 2.636383 0.000000 11 C 3.674658 4.020328 5.304349 4.656893 2.940695 12 H 2.129685 5.611994 4.304899 5.011242 4.656937 13 H 1.088585 5.936082 2.457294 4.304900 5.304419 14 H 4.043889 5.099922 5.935981 5.611934 4.020323 15 H 4.917353 1.800901 5.559435 3.716479 1.080123 16 H 4.599224 3.718665 6.000565 4.920668 2.696334 11 12 13 14 15 11 C 0.000000 12 H 2.636309 0.000000 13 H 4.572740 2.493603 0.000000 14 H 1.079674 2.436574 4.764857 0.000000 15 H 2.696375 4.920711 6.000631 3.718696 0.000000 16 H 1.080116 3.716398 5.559351 1.800905 2.075588 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 1.848806 -0.729203 -0.000037 2 6 0 0.690716 -1.415928 -0.000058 3 6 0 -0.620637 -0.743742 0.000007 4 6 0 -0.620588 0.743791 -0.000002 5 6 0 0.690809 1.415877 0.000056 6 6 0 1.848850 0.729082 0.000038 7 1 0 -1.762155 -2.549908 0.000070 8 1 0 2.816008 -1.228739 -0.000077 9 1 0 0.674142 -2.505644 -0.000120 10 6 0 -1.750432 -1.470292 0.000078 11 6 0 -1.750255 1.470403 -0.000071 12 1 0 0.674306 2.505598 0.000105 13 1 0 2.816085 1.228555 0.000075 14 1 0 -1.761863 2.550014 -0.000092 15 1 0 -2.740143 -1.037696 0.000119 16 1 0 -2.739995 1.037891 -0.000146 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2187390 2.3559296 1.3602822 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 186.6769683934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\xylylene_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872916486287E-01 A.U. after 9 cycles NFock= 8 Conv=0.66D-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 -0.000339890 0.000047775 0.000000027 2 6 0.000506669 0.000090603 -0.000000053 3 6 -0.000517907 0.000021158 -0.000000351 4 6 -0.000269466 -0.000549573 -0.000000506 5 6 0.000316503 0.000401410 0.000000104 6 6 -0.000129174 -0.000327641 -0.000000146 7 1 0.000012832 0.000108097 -0.000000888 8 1 -0.000036708 -0.000051516 0.000000073 9 1 -0.000013064 -0.000156278 -0.000000259 10 6 0.000402615 -0.000036664 0.000002541 11 6 0.000207616 0.000447437 0.000002422 12 1 -0.000143008 0.000064042 -0.000000181 13 1 -0.000062886 -0.000006630 0.000000010 14 1 0.000101716 -0.000032671 -0.000000826 15 1 0.000030377 -0.000101320 -0.000001052 16 1 -0.000066225 0.000081771 -0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549573 RMS 0.000200043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552800 RMS 0.000116601 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.29D-05 DEPred=-1.25D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 8.4853D-01 3.5903D-02 Trust test= 1.03D+00 RLast= 1.20D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01797 0.01797 0.01797 0.01797 0.01809 Eigenvalues --- 0.01815 0.01823 0.02033 0.02035 0.02139 Eigenvalues --- 0.02169 0.02213 0.02301 0.08500 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16039 Eigenvalues --- 0.16365 0.21832 0.22000 0.24450 0.25000 Eigenvalues --- 0.27758 0.32531 0.33652 0.33684 0.33700 Eigenvalues --- 0.35558 0.37230 0.37230 0.37242 0.39898 Eigenvalues --- 0.39964 0.41143 0.42176 0.44544 0.48573 Eigenvalues --- 0.51107 0.58160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.56041654D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99783 0.01710 -0.01493 Iteration 1 RMS(Cart)= 0.00047907 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54431 0.00038 -0.00001 0.00070 0.00068 2.54499 R2 2.75576 0.00001 0.00012 -0.00013 0.00000 2.75576 R3 2.05713 0.00006 -0.00001 0.00018 0.00017 2.05729 R4 2.78469 -0.00001 0.00001 -0.00029 -0.00028 2.78441 R5 2.05950 0.00013 -0.00001 0.00048 0.00048 2.05998 R6 2.81103 0.00008 0.00003 -0.00016 -0.00013 2.81090 R7 2.53837 0.00045 -0.00002 0.00102 0.00100 2.53937 R8 2.78468 0.00000 0.00001 -0.00026 -0.00025 2.78443 R9 2.53823 0.00055 -0.00001 0.00123 0.00122 2.53944 R10 2.54429 0.00039 -0.00001 0.00071 0.00070 2.54500 R11 2.05951 0.00013 0.00000 0.00048 0.00047 2.05998 R12 2.05713 0.00006 -0.00001 0.00018 0.00017 2.05729 R13 2.04030 -0.00009 0.00007 -0.00036 -0.00030 2.04000 R14 2.04114 -0.00006 0.00007 -0.00028 -0.00021 2.04092 R15 2.04029 -0.00008 0.00007 -0.00035 -0.00028 2.04001 R16 2.04112 -0.00006 0.00007 -0.00027 -0.00019 2.04093 A1 2.10607 0.00000 -0.00003 0.00015 0.00011 2.10618 A2 2.12961 0.00000 0.00016 -0.00012 0.00004 2.12965 A3 2.04751 -0.00001 -0.00013 -0.00003 -0.00016 2.04735 A4 2.13268 -0.00007 0.00005 -0.00047 -0.00043 2.13225 A5 2.12125 -0.00006 0.00019 -0.00054 -0.00035 2.12089 A6 2.02926 0.00013 -0.00024 0.00102 0.00078 2.03004 A7 2.04443 0.00007 -0.00001 0.00034 0.00032 2.04476 A8 2.09643 -0.00007 0.00002 -0.00027 -0.00025 2.09618 A9 2.14232 0.00000 -0.00001 -0.00007 -0.00007 2.14225 A10 2.04442 0.00007 -0.00002 0.00033 0.00031 2.04473 A11 2.14235 -0.00001 0.00000 -0.00008 -0.00009 2.14226 A12 2.09641 -0.00006 0.00002 -0.00025 -0.00023 2.09619 A13 2.13269 -0.00007 0.00005 -0.00048 -0.00043 2.13226 A14 2.02925 0.00013 -0.00024 0.00103 0.00079 2.03004 A15 2.12124 -0.00006 0.00019 -0.00054 -0.00035 2.12089 A16 2.10607 0.00000 -0.00003 0.00014 0.00011 2.10618 A17 2.04750 0.00000 -0.00013 -0.00002 -0.00015 2.04735 A18 2.12961 0.00000 0.00016 -0.00012 0.00004 2.12965 A19 2.15315 0.00003 0.00023 0.00012 0.00036 2.15351 A20 2.15803 0.00007 0.00021 0.00040 0.00061 2.15864 A21 1.97201 -0.00010 -0.00044 -0.00053 -0.00097 1.97104 A22 2.15313 0.00004 0.00023 0.00015 0.00038 2.15351 A23 2.15802 0.00007 0.00021 0.00042 0.00063 2.15865 A24 1.97203 -0.00011 -0.00044 -0.00057 -0.00101 1.97103 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D6 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 D7 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D8 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D9 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D10 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D11 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D12 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D13 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D14 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D15 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D16 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D17 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D18 -3.14158 0.00000 0.00000 -0.00005 -0.00005 3.14155 D19 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14157 D20 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D21 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D22 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14153 D23 -3.14151 0.00000 0.00000 -0.00001 0.00000 -3.14152 D24 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D25 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14157 D26 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D27 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D28 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.001698 0.001800 YES RMS Displacement 0.000479 0.001200 YES Predicted change in Energy=-1.333791D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.092328 3.394600 2.610888 2 6 0 -7.745598 3.386929 2.610749 3 6 0 -6.954013 4.629681 2.610809 4 6 0 -7.705566 5.913315 2.611128 5 6 0 -9.176732 5.831222 2.611225 6 6 0 -9.829149 4.653047 2.611116 7 1 0 -5.055519 3.648170 2.610312 8 1 0 -9.674808 2.474860 2.610837 9 1 0 -7.181032 2.454421 2.610578 10 6 0 -5.611409 4.573565 2.610566 11 6 0 -7.097393 7.111633 2.611328 12 1 0 -9.713627 6.779933 2.611396 13 1 0 -10.916285 4.595224 2.611194 14 1 0 -7.632319 8.049306 2.611539 15 1 0 -4.975461 5.446488 2.610558 16 1 0 -6.024915 7.238998 2.611261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.469376 1.473445 0.000000 4 C 2.875244 2.526703 1.487464 0.000000 5 C 2.438083 2.832439 2.526693 1.473454 0.000000 6 C 1.458284 2.438081 2.875231 2.469389 1.346753 7 H 4.044765 2.702734 2.137204 3.486205 4.663701 8 H 1.088672 2.133945 3.470732 3.962435 3.393118 9 H 2.130021 1.090095 2.187075 3.498440 3.922448 10 C 3.675154 2.441899 1.343776 2.486046 3.780639 11 C 4.218542 3.780687 2.486090 1.343816 2.441947 12 H 3.441873 3.922450 3.498436 2.187084 1.090096 13 H 2.183647 3.393115 3.962422 3.470746 2.133948 14 H 4.878310 4.663753 3.486249 2.137247 2.702797 15 H 4.599873 3.451875 2.140523 2.769729 4.218850 16 H 4.918172 4.218908 2.769793 2.140566 3.451924 6 7 8 9 10 6 C 0.000000 7 H 4.878249 0.000000 8 H 2.183648 4.765972 0.000000 9 H 3.441871 2.437795 2.493859 0.000000 10 C 4.218489 1.079522 4.573377 2.637137 0.000000 11 C 3.675206 4.020550 5.304973 4.657964 2.941078 12 H 2.130022 5.613012 4.305249 5.012394 4.657924 13 H 1.088672 5.936791 2.457074 4.305247 5.304920 14 H 4.044829 5.099990 5.936852 5.613056 4.020554 15 H 4.918113 1.800098 5.560075 3.717123 1.080011 16 H 4.599928 3.719378 6.001561 4.922274 2.697317 11 12 13 14 15 11 C 0.000000 12 H 2.637177 0.000000 13 H 4.573429 2.493861 0.000000 14 H 1.079526 2.437858 4.766038 0.000000 15 H 2.697277 4.922224 6.001502 3.719349 0.000000 16 H 1.080014 3.717167 5.560129 1.800096 2.077125 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 1.849017 -0.729086 -0.000035 2 6 0 0.690736 -1.416200 -0.000058 3 6 0 -0.620316 -0.743754 -0.000001 4 6 0 -0.620377 0.743710 -0.000010 5 6 0 0.690643 1.416239 0.000055 6 6 0 1.848969 0.729198 0.000041 7 1 0 -1.762664 -2.550043 0.000100 8 1 0 2.816405 -1.228450 -0.000072 9 1 0 0.674736 -2.506177 -0.000115 10 6 0 -1.750557 -1.470589 0.000072 11 6 0 -1.750701 1.470489 -0.000077 12 1 0 0.674577 2.506217 0.000111 13 1 0 2.816328 1.228623 0.000083 14 1 0 -1.762888 2.549947 -0.000063 15 1 0 -2.740428 -1.038643 0.000153 16 1 0 -2.740549 1.038482 -0.000116 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178652 2.3554563 1.3599683 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 186.6613606168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\xylylene_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000036 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872906668674E-01 A.U. after 8 cycles NFock= 7 Conv=0.73D-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 0.000002497 0.000059166 0.000000021 2 6 0.000055527 0.000006342 0.000000373 3 6 0.000198026 0.000023372 0.000000345 4 6 0.000127269 0.000204549 0.000000381 5 6 0.000039975 0.000049033 0.000000279 6 6 0.000054429 -0.000025185 0.000000019 7 1 -0.000025805 0.000014488 0.000001157 8 1 0.000016702 -0.000011707 -0.000000019 9 1 -0.000057585 0.000003230 0.000000005 10 6 -0.000205788 0.000015996 -0.000003140 11 6 -0.000109649 -0.000230835 -0.000002891 12 1 -0.000024230 -0.000052578 0.000000036 13 1 -0.000001583 0.000020747 -0.000000035 14 1 -0.000000386 -0.000034883 0.000001057 15 1 -0.000030174 -0.000023741 0.000001287 16 1 -0.000039226 -0.000017993 0.000001124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230835 RMS 0.000069660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320545 RMS 0.000053284 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= -9.82D-07 DEPred=-1.33D-06 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-03 DXNew= 8.4853D-01 9.3030D-03 Trust test= 7.36D-01 RLast= 3.10D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01797 0.01797 0.01797 0.01797 0.01809 Eigenvalues --- 0.01815 0.01823 0.02032 0.02035 0.02138 Eigenvalues --- 0.02169 0.02213 0.02301 0.08652 0.14171 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16116 0.21694 0.22000 0.24450 0.25000 Eigenvalues --- 0.27608 0.33032 0.33652 0.33685 0.33731 Eigenvalues --- 0.35478 0.37230 0.37230 0.37266 0.39944 Eigenvalues --- 0.40214 0.42151 0.42493 0.45385 0.48573 Eigenvalues --- 0.53266 0.75027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.56409004D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82927 0.21719 -0.06268 0.01622 Iteration 1 RMS(Cart)= 0.00016699 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 -0.00005 -0.00014 0.00016 0.00002 2.54502 R2 2.75576 -0.00005 -0.00014 0.00002 -0.00012 2.75564 R3 2.05729 0.00000 -0.00002 0.00005 0.00003 2.05732 R4 2.78441 -0.00003 -0.00007 0.00002 -0.00005 2.78435 R5 2.05998 -0.00003 -0.00003 -0.00003 -0.00006 2.05992 R6 2.81090 -0.00005 -0.00015 0.00007 -0.00008 2.81082 R7 2.53937 -0.00026 -0.00016 -0.00018 -0.00035 2.53902 R8 2.78443 -0.00004 -0.00008 0.00001 -0.00007 2.78435 R9 2.53944 -0.00032 -0.00022 -0.00022 -0.00043 2.53901 R10 2.54500 -0.00005 -0.00014 0.00016 0.00002 2.54502 R11 2.05998 -0.00003 -0.00003 -0.00003 -0.00006 2.05992 R12 2.05729 0.00000 -0.00002 0.00005 0.00003 2.05732 R13 2.04000 -0.00003 -0.00004 -0.00003 -0.00007 2.03993 R14 2.04092 -0.00004 -0.00005 -0.00005 -0.00010 2.04083 R15 2.04001 -0.00003 -0.00004 -0.00004 -0.00008 2.03993 R16 2.04093 -0.00004 -0.00005 -0.00005 -0.00010 2.04083 A1 2.10618 0.00001 0.00002 0.00001 0.00003 2.10622 A2 2.12965 -0.00003 -0.00012 -0.00003 -0.00014 2.12951 A3 2.04735 0.00002 0.00010 0.00001 0.00011 2.04746 A4 2.13225 -0.00001 -0.00002 -0.00005 -0.00007 2.13218 A5 2.12089 -0.00004 -0.00007 -0.00022 -0.00029 2.12061 A6 2.03004 0.00006 0.00010 0.00026 0.00036 2.03040 A7 2.04476 0.00000 0.00000 0.00003 0.00003 2.04479 A8 2.09618 -0.00001 0.00004 -0.00007 -0.00004 2.09614 A9 2.14225 0.00001 -0.00003 0.00004 0.00001 2.14226 A10 2.04473 0.00001 0.00001 0.00004 0.00005 2.04478 A11 2.14226 0.00001 -0.00004 0.00004 0.00000 2.14226 A12 2.09619 -0.00002 0.00003 -0.00008 -0.00005 2.09614 A13 2.13226 -0.00001 -0.00002 -0.00005 -0.00008 2.13218 A14 2.03004 0.00006 0.00010 0.00026 0.00036 2.03040 A15 2.12089 -0.00004 -0.00007 -0.00021 -0.00028 2.12061 A16 2.10618 0.00001 0.00002 0.00001 0.00003 2.10622 A17 2.04735 0.00002 0.00010 0.00002 0.00011 2.04746 A18 2.12965 -0.00003 -0.00012 -0.00003 -0.00015 2.12951 A19 2.15351 -0.00001 -0.00019 0.00010 -0.00009 2.15342 A20 2.15864 0.00000 -0.00021 0.00017 -0.00004 2.15860 A21 1.97104 0.00002 0.00040 -0.00027 0.00013 1.97116 A22 2.15351 -0.00001 -0.00020 0.00010 -0.00010 2.15342 A23 2.15865 -0.00001 -0.00021 0.00016 -0.00005 2.15860 A24 1.97103 0.00002 0.00041 -0.00027 0.00014 1.97117 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D6 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D7 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D8 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D9 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D10 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D11 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D12 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D13 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D14 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D15 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D16 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D17 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 D18 3.14155 0.00000 0.00001 0.00004 0.00005 -3.14158 D19 -3.14157 0.00000 -0.00001 -0.00003 -0.00004 3.14157 D20 -0.00003 0.00000 0.00001 0.00003 0.00004 0.00001 D21 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D22 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D23 -3.14152 0.00000 0.00000 0.00000 0.00001 -3.14151 D24 0.00007 0.00000 0.00000 0.00001 0.00001 0.00007 D25 3.14157 0.00000 0.00001 0.00003 0.00004 -3.14157 D26 0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 D27 -0.00003 0.00000 0.00001 0.00003 0.00003 0.00001 D28 -3.14158 0.00000 -0.00001 -0.00003 -0.00004 3.14156 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000497 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-1.712199D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4583 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0901 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3438 -DE/DX = -0.0003 ! ! R8 R(4,5) 1.4735 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3438 -DE/DX = -0.0003 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,15) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(11,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6754 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0201 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3046 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1692 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.5182 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3126 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 117.1559 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1022 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7419 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1546 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7427 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1027 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1695 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3125 -DE/DX = 0.0001 ! ! A15 A(6,5,12) 121.518 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6754 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3044 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0202 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3868 -DE/DX = 0.0 ! ! A20 A(3,10,15) 123.681 -DE/DX = 0.0 ! ! A21 A(7,10,15) 112.9322 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.3872 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.6814 -DE/DX = 0.0 ! ! A24 A(14,11,16) 112.9314 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9996 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0017 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9984 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9983 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0016 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0041 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.9951 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9963 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0045 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0057 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9941 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.9935 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.0067 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.0005 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -180.0023 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 180.0013 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) -0.0015 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.004 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -179.9963 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -179.9958 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 0.0039 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -180.0014 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 0.0009 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -0.0015 -DE/DX = 0.0 ! ! D28 D(5,4,11,16) 180.0007 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0003 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 179.9997 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) -179.9999 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.092328 3.394600 2.610888 2 6 0 -7.745598 3.386929 2.610749 3 6 0 -6.954013 4.629681 2.610809 4 6 0 -7.705566 5.913315 2.611128 5 6 0 -9.176732 5.831222 2.611225 6 6 0 -9.829149 4.653047 2.611116 7 1 0 -5.055519 3.648170 2.610312 8 1 0 -9.674808 2.474860 2.610837 9 1 0 -7.181032 2.454421 2.610578 10 6 0 -5.611409 4.573565 2.610566 11 6 0 -7.097393 7.111633 2.611328 12 1 0 -9.713627 6.779933 2.611396 13 1 0 -10.916285 4.595224 2.611194 14 1 0 -7.632319 8.049306 2.611539 15 1 0 -4.975461 5.446488 2.610558 16 1 0 -6.024915 7.238998 2.611261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.469376 1.473445 0.000000 4 C 2.875244 2.526703 1.487464 0.000000 5 C 2.438083 2.832439 2.526693 1.473454 0.000000 6 C 1.458284 2.438081 2.875231 2.469389 1.346753 7 H 4.044765 2.702734 2.137204 3.486205 4.663701 8 H 1.088672 2.133945 3.470732 3.962435 3.393118 9 H 2.130021 1.090095 2.187075 3.498440 3.922448 10 C 3.675154 2.441899 1.343776 2.486046 3.780639 11 C 4.218542 3.780687 2.486090 1.343816 2.441947 12 H 3.441873 3.922450 3.498436 2.187084 1.090096 13 H 2.183647 3.393115 3.962422 3.470746 2.133948 14 H 4.878310 4.663753 3.486249 2.137247 2.702797 15 H 4.599873 3.451875 2.140523 2.769729 4.218850 16 H 4.918172 4.218908 2.769793 2.140566 3.451924 6 7 8 9 10 6 C 0.000000 7 H 4.878249 0.000000 8 H 2.183648 4.765972 0.000000 9 H 3.441871 2.437795 2.493859 0.000000 10 C 4.218489 1.079522 4.573377 2.637137 0.000000 11 C 3.675206 4.020550 5.304973 4.657964 2.941078 12 H 2.130022 5.613012 4.305249 5.012394 4.657924 13 H 1.088672 5.936791 2.457074 4.305247 5.304920 14 H 4.044829 5.099990 5.936852 5.613056 4.020554 15 H 4.918113 1.800098 5.560075 3.717123 1.080011 16 H 4.599928 3.719378 6.001561 4.922274 2.697317 11 12 13 14 15 11 C 0.000000 12 H 2.637177 0.000000 13 H 4.573429 2.493861 0.000000 14 H 1.079526 2.437858 4.766038 0.000000 15 H 2.697277 4.922224 6.001502 3.719349 0.000000 16 H 1.080014 3.717167 5.560129 1.800096 2.077125 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 1.849017 -0.729086 -0.000035 2 6 0 0.690736 -1.416200 -0.000058 3 6 0 -0.620316 -0.743754 -0.000001 4 6 0 -0.620377 0.743710 -0.000010 5 6 0 0.690643 1.416239 0.000055 6 6 0 1.848969 0.729198 0.000041 7 1 0 -1.762664 -2.550043 0.000100 8 1 0 2.816405 -1.228450 -0.000072 9 1 0 0.674736 -2.506177 -0.000115 10 6 0 -1.750557 -1.470589 0.000072 11 6 0 -1.750701 1.470489 -0.000077 12 1 0 0.674577 2.506217 0.000111 13 1 0 2.816328 1.228623 0.000083 14 1 0 -1.762888 2.549947 -0.000063 15 1 0 -2.740428 -1.038643 0.000153 16 1 0 -2.740549 1.038482 -0.000116 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178652 2.3554563 1.3599683 ********************************************************************** 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 -- -1.08626 -1.00934 -0.98682 -0.89949 -0.83293 Alpha occ. eigenvalues -- -0.76410 -0.71657 -0.62562 -0.60215 -0.58932 Alpha occ. eigenvalues -- -0.52461 -0.52046 -0.50331 -0.48946 -0.48381 Alpha occ. eigenvalues -- -0.44509 -0.42333 -0.39632 -0.39489 -0.31568 Alpha virt. eigenvalues -- -0.02503 0.04199 0.04228 0.09829 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15759 0.17105 0.19248 0.20046 Alpha virt. eigenvalues -- 0.20134 0.21486 0.21790 0.22056 0.22226 Alpha virt. eigenvalues -- 0.22519 0.22716 0.23027 0.23119 0.24283 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08626 -1.00934 -0.98682 -0.89949 -0.83293 1 1 C 1S 0.33443 0.36948 0.17362 0.28913 0.28441 2 1PX -0.11563 -0.02831 -0.08442 -0.07216 0.19075 3 1PY 0.04674 0.06064 -0.11965 -0.18976 0.12392 4 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 5 2 C 1S 0.35023 0.13698 0.37825 0.28280 -0.21154 6 1PX -0.00339 0.17982 -0.03902 0.19295 0.15747 7 1PY 0.11793 0.05530 0.00094 0.01406 -0.01197 8 1PZ 0.00001 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.39190 -0.30107 0.30415 -0.14483 -0.16607 10 1PX 0.05127 0.18264 0.00290 0.16517 -0.24531 11 1PY 0.04422 -0.01644 -0.20403 0.09612 -0.06972 12 1PZ 0.00000 -0.00001 0.00000 -0.00001 0.00001 13 4 C 1S 0.39186 -0.30090 -0.30435 0.14488 -0.16607 14 1PX 0.05128 0.18262 -0.00280 -0.16518 -0.24532 15 1PY -0.04425 0.01656 -0.20400 0.09611 0.06971 16 1PZ 0.00000 0.00001 0.00000 -0.00001 -0.00001 17 5 C 1S 0.35020 0.13714 -0.37822 -0.28279 -0.21155 18 1PX -0.00337 0.17979 0.03911 -0.19297 0.15746 19 1PY -0.11793 -0.05529 0.00093 0.01405 0.01198 20 1PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 21 6 C 1S 0.33441 0.36954 -0.17348 -0.28916 0.28441 22 1PX -0.11562 -0.02834 0.08443 0.07217 0.19076 23 1PY -0.04676 -0.06060 -0.11967 -0.18975 -0.12391 24 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 25 7 H 1S 0.06306 -0.11405 0.13952 -0.15529 0.14325 26 8 H 1S 0.09877 0.14312 0.06990 0.14219 0.19346 27 9 H 1S 0.10975 0.03173 0.17489 0.11631 -0.08733 28 10 C 1S 0.18939 -0.33471 0.30673 -0.34896 0.29560 29 1PX 0.08804 -0.06602 0.11068 -0.03695 -0.10972 30 1PY 0.06199 -0.08586 0.00849 -0.00929 -0.00961 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 32 11 C 1S 0.18934 -0.33453 -0.30692 0.34899 0.29562 33 1PX 0.08803 -0.06596 -0.11072 0.03696 -0.10972 34 1PY -0.06198 0.08584 0.00853 -0.00930 0.00960 35 1PZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 36 12 H 1S 0.10973 0.03180 -0.17489 -0.11631 -0.08733 37 13 H 1S 0.09877 0.14315 -0.06984 -0.14220 0.19346 38 14 H 1S 0.06304 -0.11398 -0.13958 0.15530 0.14326 39 15 H 1S 0.06824 -0.14970 0.09073 -0.13846 0.19992 40 16 H 1S 0.06823 -0.14964 -0.09082 0.13848 0.19992 6 7 8 9 10 O O O O O Eigenvalues -- -0.76410 -0.71657 -0.62562 -0.60215 -0.58932 1 1 C 1S 0.09112 0.23907 0.02956 0.02949 -0.18597 2 1PX 0.10726 0.08585 0.35396 0.11209 -0.14409 3 1PY 0.20434 -0.14438 -0.13933 0.30664 0.08097 4 1PZ 0.00001 -0.00001 -0.00001 0.00002 0.00000 5 2 C 1S -0.27468 -0.14273 0.00849 -0.07181 0.17402 6 1PX -0.03762 0.28510 -0.06693 -0.28397 -0.02420 7 1PY 0.20847 0.01818 -0.28318 0.09962 -0.21991 8 1PZ 0.00001 0.00000 -0.00001 0.00002 -0.00002 9 3 C 1S 0.22577 -0.19669 0.09983 0.02528 -0.21260 10 1PX -0.03486 -0.16369 -0.13642 0.17025 0.14840 11 1PY 0.30888 0.11169 -0.08536 -0.25891 0.08058 12 1PZ 0.00000 0.00002 0.00000 0.00000 -0.00002 13 4 C 1S 0.22578 0.19668 0.09984 0.02530 0.21261 14 1PX -0.03482 0.16368 -0.13643 0.17023 -0.14841 15 1PY -0.30888 0.11171 0.08535 0.25893 0.08056 16 1PZ 0.00000 0.00002 0.00000 0.00000 -0.00002 17 5 C 1S -0.27467 0.14275 0.00849 -0.07180 -0.17402 18 1PX -0.03763 -0.28510 -0.06695 -0.28397 0.02422 19 1PY -0.20847 0.01818 0.28318 -0.09964 -0.21990 20 1PZ -0.00001 0.00000 0.00001 -0.00002 -0.00002 21 6 C 1S 0.09110 -0.23907 0.02956 0.02949 0.18597 22 1PX 0.10727 -0.08585 0.35395 0.11211 0.14409 23 1PY -0.20435 -0.14436 0.13936 -0.30663 0.08099 24 1PZ -0.00001 -0.00001 0.00001 -0.00002 0.00000 25 7 H 1S -0.18709 0.16680 -0.10390 0.19958 0.19281 26 8 H 1S 0.04318 0.19638 0.26435 -0.01040 -0.20805 27 9 H 1S -0.25022 -0.07874 0.18662 -0.09026 0.24459 28 10 C 1S -0.17157 0.25639 -0.08901 0.03326 0.03287 29 1PX 0.05838 -0.21601 0.26030 0.18539 -0.26365 30 1PY 0.17949 -0.06772 0.09418 -0.29052 -0.24921 31 1PZ -0.00001 0.00002 -0.00002 0.00000 0.00002 32 11 C 1S -0.17159 -0.25639 -0.08900 0.03326 -0.03287 33 1PX 0.05840 0.21601 0.26030 0.18538 0.26366 34 1PY -0.17948 -0.06771 -0.09415 0.29049 -0.24921 35 1PZ 0.00000 0.00001 0.00001 0.00001 0.00001 36 12 H 1S -0.25022 0.07876 0.18662 -0.09027 -0.24458 37 13 H 1S 0.04317 -0.19638 0.26435 -0.01040 0.20805 38 14 H 1S -0.18709 -0.16680 -0.10389 0.19955 -0.19282 39 15 H 1S -0.07730 0.21243 -0.18377 -0.17947 0.11032 40 16 H 1S -0.07731 -0.21242 -0.18376 -0.17946 -0.11031 11 12 13 14 15 O O O O O Eigenvalues -- -0.52461 -0.52046 -0.50331 -0.48946 -0.48381 1 1 C 1S 0.02972 0.05118 -0.06318 0.00000 0.01588 2 1PX -0.30951 -0.28022 -0.13691 0.00001 0.01283 3 1PY 0.02601 0.07371 0.01603 -0.00002 0.39482 4 1PZ 0.00002 0.00001 0.00005 0.35655 0.00002 5 2 C 1S 0.06601 -0.02592 0.07042 -0.00001 0.07021 6 1PX 0.03310 0.20801 0.10468 0.00001 -0.19895 7 1PY 0.45472 0.05474 -0.10585 -0.00002 -0.16495 8 1PZ 0.00003 0.00000 0.00004 0.36474 0.00000 9 3 C 1S 0.04428 -0.05550 0.00966 -0.00001 -0.06542 10 1PX 0.17395 -0.31505 -0.15125 0.00002 0.01670 11 1PY 0.01938 -0.23687 0.04272 0.00000 -0.17661 12 1PZ 0.00001 0.00001 0.00008 0.41185 0.00000 13 4 C 1S -0.04428 -0.05549 -0.00967 0.00001 -0.06542 14 1PX -0.17397 -0.31506 0.15127 -0.00003 0.01670 15 1PY 0.01939 0.23685 0.04272 0.00000 0.17661 16 1PZ 0.00000 -0.00002 0.00008 0.41182 0.00001 17 5 C 1S -0.06601 -0.02592 -0.07042 0.00001 0.07021 18 1PX -0.03312 0.20801 -0.10468 -0.00001 -0.19896 19 1PY 0.45472 -0.05476 -0.10586 -0.00003 0.16493 20 1PZ 0.00003 -0.00001 0.00004 0.36472 0.00001 21 6 C 1S -0.02971 0.05118 0.06317 0.00000 0.01588 22 1PX 0.30949 -0.28023 0.13692 -0.00002 0.01286 23 1PY 0.02602 -0.07373 0.01604 -0.00001 -0.39482 24 1PZ 0.00002 -0.00001 0.00005 0.35654 -0.00002 25 7 H 1S 0.02578 -0.08285 -0.30747 0.00005 -0.23315 26 8 H 1S -0.19286 -0.18430 -0.13420 0.00000 -0.12225 27 9 H 1S -0.29600 -0.06040 0.10479 0.00000 0.16430 28 10 C 1S 0.02315 0.02345 0.03966 -0.00001 -0.02879 29 1PX -0.14700 0.33703 -0.17538 0.00007 -0.13736 30 1PY -0.02922 0.12016 0.45639 -0.00008 0.29361 31 1PZ 0.00002 -0.00003 0.00005 0.26504 0.00000 32 11 C 1S -0.02314 0.02346 -0.03966 0.00001 -0.02879 33 1PX 0.14702 0.33705 0.17535 -0.00005 -0.13734 34 1PY -0.02923 -0.12013 0.45645 -0.00008 -0.29359 35 1PZ 0.00002 0.00001 0.00005 0.26500 0.00000 36 12 H 1S 0.29600 -0.06042 -0.10479 -0.00001 0.16429 37 13 H 1S 0.19284 -0.18430 0.13420 -0.00001 -0.12224 38 14 H 1S -0.02579 -0.08284 0.30750 -0.00005 -0.23313 39 15 H 1S 0.09672 -0.18702 0.24678 -0.00006 0.18453 40 16 H 1S -0.09673 -0.18702 -0.24680 0.00005 0.18452 16 17 18 19 20 O O O O O Eigenvalues -- -0.44509 -0.42333 -0.39632 -0.39489 -0.31568 1 1 C 1S -0.02580 -0.01982 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0.00000 0.00000 22 1PX 0.29229 0.06095 0.00000 0.00000 0.00000 23 1PY -0.00808 0.28103 -0.00002 -0.00001 0.00002 24 1PZ -0.00003 0.00000 0.44508 -0.26082 -0.32257 25 7 H 1S 0.07532 -0.16732 -0.00001 0.00001 0.00000 26 8 H 1S -0.23249 0.14932 0.00000 -0.00001 0.00000 27 9 H 1S 0.02514 -0.24156 0.00000 0.00003 0.00000 28 10 C 1S 0.03691 0.02485 0.00001 -0.00001 0.00000 29 1PX 0.30509 -0.02250 -0.00003 0.00002 -0.00004 30 1PY -0.06927 0.20287 0.00000 0.00000 -0.00001 31 1PZ -0.00004 0.00003 -0.34924 0.35190 -0.45583 32 11 C 1S -0.03691 0.02485 0.00000 0.00000 -0.00001 33 1PX -0.30509 -0.02248 0.00002 0.00001 -0.00003 34 1PY -0.06928 -0.20286 0.00001 0.00001 0.00000 35 1PZ -0.00003 -0.00003 -0.34812 -0.35300 0.45585 36 12 H 1S -0.02515 -0.24157 0.00000 0.00002 0.00000 37 13 H 1S 0.23249 0.14932 0.00000 -0.00001 0.00000 38 14 H 1S -0.07532 -0.16731 0.00001 0.00001 0.00000 39 15 H 1S -0.21119 0.11546 0.00000 -0.00001 0.00000 40 16 H 1S 0.21119 0.11545 0.00000 0.00000 0.00000 21 22 23 24 25 V 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38 39 40 36 12 H 1S 0.84925 37 13 H 1S 0.00000 0.85387 38 14 H 1S 0.00000 0.00000 0.84361 39 15 H 1S 0.00000 0.00000 0.00000 0.84180 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84180 Gross orbital populations: 1 1 1 C 1S 1.10715 2 1PX 1.04553 3 1PY 0.99086 4 1PZ 0.99460 5 2 C 1S 1.11381 6 1PX 0.97899 7 1PY 1.07029 8 1PZ 1.00633 9 3 C 1S 1.08959 10 1PX 0.94793 11 1PY 0.94900 12 1PZ 0.95142 13 4 C 1S 1.08960 14 1PX 0.94792 15 1PY 0.94900 16 1PZ 0.95141 17 5 C 1S 1.11381 18 1PX 0.97899 19 1PY 1.07029 20 1PZ 1.00633 21 6 C 1S 1.10715 22 1PX 1.04552 23 1PY 0.99086 24 1PZ 0.99460 25 7 H 1S 0.84361 26 8 H 1S 0.85387 27 9 H 1S 0.84925 28 10 C 1S 1.12377 29 1PX 1.07578 30 1PY 1.11878 31 1PZ 1.04765 32 11 C 1S 1.12378 33 1PX 1.07577 34 1PY 1.11878 35 1PZ 1.04765 36 12 H 1S 0.84925 37 13 H 1S 0.85387 38 14 H 1S 0.84361 39 15 H 1S 0.84180 40 16 H 1S 0.84180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138131 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169424 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937927 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937925 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169424 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138132 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843610 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853869 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849252 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.365985 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.365981 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849252 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853869 0.000000 0.000000 0.000000 14 H 0.000000 0.843612 0.000000 0.000000 15 H 0.000000 0.000000 0.841802 0.000000 16 H 0.000000 0.000000 0.000000 0.841804 Mulliken charges: 1 1 C -0.138131 2 C -0.169424 3 C 0.062073 4 C 0.062075 5 C -0.169424 6 C -0.138132 7 H 0.156390 8 H 0.146131 9 H 0.150748 10 C -0.365985 11 C -0.365981 12 H 0.150748 13 H 0.146131 14 H 0.156388 15 H 0.158198 16 H 0.158196 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008000 2 C -0.018676 3 C 0.062073 4 C 0.062075 5 C -0.018677 6 C 0.008000 10 C -0.051397 11 C -0.051398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2464 Y= 0.0000 Z= 0.0001 Tot= 0.2464 N-N= 1.866613606168D+02 E-N=-3.231213538803D+02 KE=-2.480763549136D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086261 -1.081268 2 O -1.009341 -1.000069 3 O -0.986821 -0.982628 4 O -0.899489 -0.888533 5 O -0.832930 -0.832217 6 O -0.764100 -0.752309 7 O -0.716573 -0.712488 8 O -0.625619 -0.604285 9 O -0.602149 -0.556546 10 O -0.589316 -0.589819 11 O -0.524615 -0.505943 12 O -0.520460 -0.476472 13 O -0.503313 -0.506223 14 O -0.489456 -0.472664 15 O -0.483812 -0.468035 16 O -0.445094 -0.422634 17 O -0.423328 -0.419212 18 O -0.396325 -0.399885 19 O -0.394889 -0.394996 20 O -0.315685 -0.337590 21 V -0.025031 -0.291023 22 V 0.041989 -0.252214 23 V 0.042277 -0.247891 24 V 0.098292 -0.215654 25 V 0.143742 -0.196661 26 V 0.146438 -0.192312 27 V 0.157593 -0.207733 28 V 0.171054 -0.177301 29 V 0.192481 -0.180370 30 V 0.200460 -0.188785 31 V 0.201343 -0.206619 32 V 0.214864 -0.188890 33 V 0.217900 -0.200757 34 V 0.220560 -0.217513 35 V 0.222257 -0.214280 36 V 0.225188 -0.215785 37 V 0.227155 -0.182065 38 V 0.230274 -0.198176 39 V 0.231192 -0.221401 40 V 0.242827 -0.220073 Total kinetic energy from orbitals=-2.480763549136D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C8H8|ST4215|20-Oct-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-9.0923280888,3.3946004664,2.6108881 187|C,-7.7455980906,3.3869290319,2.6107485345|C,-6.9540125921,4.629681 1183,2.6108092953|C,-7.7055659969,5.9133147223,2.6111280558|C,-9.17673 1634,5.8312215839,2.6112250122|C,-9.8291489614,4.6530465686,2.61111590 35|H,-5.0555192707,3.6481703197,2.6103123225|H,-9.6748078564,2.4748595 133,2.6108365097|H,-7.1810321462,2.454420781,2.6105775163|C,-5.6114087 465,4.5735649016,2.6105656964|C,-7.0973929163,7.1116333028,2.611328171 1|H,-9.7136268208,6.7799331818,2.6113964364|H,-10.9162847081,4.5952239 461,2.6111935414|H,-7.6323191113,8.0493061087,2.6115386438|H,-4.975461 3832,5.4464875482,2.6105580224|H,-6.0249153269,7.2389977655,2.61126062 99||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872907|RMSD=7.340e-009|RM SF=6.966e-005|Dipole=-0.0836664,-0.0489901,-0.0000295|PG=C01 [X(C8H8)] ||@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 20 11:15:27 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\xylylene_optfreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-9.0923280888,3.3946004664,2.6108881187 C,0,-7.7455980906,3.3869290319,2.6107485345 C,0,-6.9540125921,4.6296811183,2.6108092953 C,0,-7.7055659969,5.9133147223,2.6111280558 C,0,-9.176731634,5.8312215839,2.6112250122 C,0,-9.8291489614,4.6530465686,2.6111159035 H,0,-5.0555192707,3.6481703197,2.6103123225 H,0,-9.6748078564,2.4748595133,2.6108365097 H,0,-7.1810321462,2.454420781,2.6105775163 C,0,-5.6114087465,4.5735649016,2.6105656964 C,0,-7.0973929163,7.1116333028,2.6113281711 H,0,-9.7136268208,6.7799331818,2.6113964364 H,0,-10.9162847081,4.5952239461,2.6111935414 H,0,-7.6323191113,8.0493061087,2.6115386438 H,0,-4.9754613832,5.4464875482,2.6105580224 H,0,-6.0249153269,7.2389977655,2.6112606299 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4583 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3438 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4735 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3438 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.08 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6754 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0201 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3046 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1692 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.5182 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3126 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1559 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1022 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7419 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1546 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7427 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1027 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1695 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.3125 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.518 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6754 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3044 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 122.0202 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.3868 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 123.681 calculate D2E/DX2 analytically ! ! A21 A(7,10,15) 112.9322 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.3872 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.6814 calculate D2E/DX2 analytically ! ! A24 A(14,11,16) 112.9314 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -180.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9996 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0017 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9984 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.9983 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0016 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0041 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -179.9951 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9963 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 0.0045 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0057 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.9941 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.9935 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.0067 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 0.0005 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 179.9977 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.9987 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,15) -0.0015 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.004 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -179.9963 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -179.9958 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 0.0039 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 179.9986 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 0.0009 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) -0.0015 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,16) -179.9993 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0003 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) 179.9997 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) -179.9999 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) 0.0 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 -9.092328 3.394600 2.610888 2 6 0 -7.745598 3.386929 2.610749 3 6 0 -6.954013 4.629681 2.610809 4 6 0 -7.705566 5.913315 2.611128 5 6 0 -9.176732 5.831222 2.611225 6 6 0 -9.829149 4.653047 2.611116 7 1 0 -5.055519 3.648170 2.610312 8 1 0 -9.674808 2.474860 2.610837 9 1 0 -7.181032 2.454421 2.610578 10 6 0 -5.611409 4.573565 2.610566 11 6 0 -7.097393 7.111633 2.611328 12 1 0 -9.713627 6.779933 2.611396 13 1 0 -10.916285 4.595224 2.611194 14 1 0 -7.632319 8.049306 2.611539 15 1 0 -4.975461 5.446488 2.610558 16 1 0 -6.024915 7.238998 2.611261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.469376 1.473445 0.000000 4 C 2.875244 2.526703 1.487464 0.000000 5 C 2.438083 2.832439 2.526693 1.473454 0.000000 6 C 1.458284 2.438081 2.875231 2.469389 1.346753 7 H 4.044765 2.702734 2.137204 3.486205 4.663701 8 H 1.088672 2.133945 3.470732 3.962435 3.393118 9 H 2.130021 1.090095 2.187075 3.498440 3.922448 10 C 3.675154 2.441899 1.343776 2.486046 3.780639 11 C 4.218542 3.780687 2.486090 1.343816 2.441947 12 H 3.441873 3.922450 3.498436 2.187084 1.090096 13 H 2.183647 3.393115 3.962422 3.470746 2.133948 14 H 4.878310 4.663753 3.486249 2.137247 2.702797 15 H 4.599873 3.451875 2.140523 2.769729 4.218850 16 H 4.918172 4.218908 2.769793 2.140566 3.451924 6 7 8 9 10 6 C 0.000000 7 H 4.878249 0.000000 8 H 2.183648 4.765972 0.000000 9 H 3.441871 2.437795 2.493859 0.000000 10 C 4.218489 1.079522 4.573377 2.637137 0.000000 11 C 3.675206 4.020550 5.304973 4.657964 2.941078 12 H 2.130022 5.613012 4.305249 5.012394 4.657924 13 H 1.088672 5.936791 2.457074 4.305247 5.304920 14 H 4.044829 5.099990 5.936852 5.613056 4.020554 15 H 4.918113 1.800098 5.560075 3.717123 1.080011 16 H 4.599928 3.719378 6.001561 4.922274 2.697317 11 12 13 14 15 11 C 0.000000 12 H 2.637177 0.000000 13 H 4.573429 2.493861 0.000000 14 H 1.079526 2.437858 4.766038 0.000000 15 H 2.697277 4.922224 6.001502 3.719349 0.000000 16 H 1.080014 3.717167 5.560129 1.800096 2.077125 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 1.849017 -0.729086 -0.000035 2 6 0 0.690736 -1.416200 -0.000058 3 6 0 -0.620316 -0.743754 -0.000001 4 6 0 -0.620377 0.743710 -0.000010 5 6 0 0.690643 1.416239 0.000055 6 6 0 1.848969 0.729198 0.000041 7 1 0 -1.762664 -2.550043 0.000100 8 1 0 2.816405 -1.228450 -0.000072 9 1 0 0.674736 -2.506177 -0.000115 10 6 0 -1.750557 -1.470589 0.000072 11 6 0 -1.750701 1.470489 -0.000077 12 1 0 0.674577 2.506217 0.000111 13 1 0 2.816328 1.228623 0.000083 14 1 0 -1.762888 2.549947 -0.000063 15 1 0 -2.740428 -1.038643 0.000153 16 1 0 -2.740549 1.038482 -0.000116 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178652 2.3554563 1.3599683 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.494135135821 -1.377772328706 -0.000067015984 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 1.305301736742 -2.676230459555 -0.000110425769 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 -1.172226727724 -1.405491066256 -0.000001845517 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 -1.172342293764 1.405407697974 -0.000018433935 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 1.305125778443 2.676303143385 0.000104611823 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 3.494045438004 1.377984672744 0.000076823773 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.330952352255 -4.818882989169 0.000189868201 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 5.322235071244 -2.321434601445 -0.000135585149 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 1.275066129392 -4.735988922150 -0.000217001600 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -3.308073148033 -2.779009870231 0.000136547396 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -3.308345772303 2.778822373751 -0.000146089027 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.274765694996 4.736063064168 0.000209407717 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 5.322087739155 2.321761407215 0.000157349321 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -3.331376178317 4.818700849941 -0.000119104823 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -5.178659263086 -1.962750272022 0.000289884684 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 -5.178887724250 1.962446484821 -0.000219854905 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 186.6613606168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\xylylene_optfreq_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=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872906668671E-01 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=3.00D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=5.00D-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=6.76D-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 74.09 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 -- -1.08626 -1.00934 -0.98682 -0.89949 -0.83293 Alpha occ. eigenvalues -- -0.76410 -0.71657 -0.62562 -0.60215 -0.58932 Alpha occ. eigenvalues -- -0.52461 -0.52046 -0.50331 -0.48946 -0.48381 Alpha occ. eigenvalues -- -0.44509 -0.42333 -0.39632 -0.39489 -0.31568 Alpha virt. eigenvalues -- -0.02503 0.04199 0.04228 0.09829 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15759 0.17105 0.19248 0.20046 Alpha virt. eigenvalues -- 0.20134 0.21486 0.21790 0.22056 0.22226 Alpha virt. eigenvalues -- 0.22519 0.22716 0.23027 0.23119 0.24283 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08626 -1.00934 -0.98682 -0.89949 -0.83293 1 1 C 1S 0.33443 0.36948 0.17362 0.28913 0.28441 2 1PX -0.11563 -0.02831 -0.08442 -0.07216 0.19075 3 1PY 0.04674 0.06064 -0.11965 -0.18976 0.12392 4 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 5 2 C 1S 0.35023 0.13698 0.37825 0.28280 -0.21154 6 1PX -0.00339 0.17982 -0.03902 0.19295 0.15747 7 1PY 0.11793 0.05530 0.00094 0.01406 -0.01197 8 1PZ 0.00001 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.39190 -0.30107 0.30415 -0.14483 -0.16607 10 1PX 0.05127 0.18264 0.00290 0.16517 -0.24531 11 1PY 0.04422 -0.01644 -0.20403 0.09612 -0.06972 12 1PZ 0.00000 -0.00001 0.00000 -0.00001 0.00001 13 4 C 1S 0.39186 -0.30090 -0.30435 0.14488 -0.16607 14 1PX 0.05128 0.18262 -0.00280 -0.16518 -0.24532 15 1PY -0.04425 0.01656 -0.20400 0.09611 0.06971 16 1PZ 0.00000 0.00001 0.00000 -0.00001 -0.00001 17 5 C 1S 0.35020 0.13714 -0.37822 -0.28279 -0.21155 18 1PX -0.00337 0.17979 0.03911 -0.19297 0.15746 19 1PY -0.11793 -0.05529 0.00093 0.01405 0.01198 20 1PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 21 6 C 1S 0.33441 0.36954 -0.17348 -0.28916 0.28441 22 1PX -0.11562 -0.02834 0.08443 0.07217 0.19076 23 1PY -0.04676 -0.06060 -0.11967 -0.18975 -0.12391 24 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 25 7 H 1S 0.06306 -0.11405 0.13952 -0.15529 0.14325 26 8 H 1S 0.09877 0.14312 0.06990 0.14219 0.19346 27 9 H 1S 0.10975 0.03173 0.17489 0.11631 -0.08733 28 10 C 1S 0.18939 -0.33471 0.30673 -0.34896 0.29560 29 1PX 0.08804 -0.06602 0.11068 -0.03695 -0.10972 30 1PY 0.06199 -0.08586 0.00849 -0.00929 -0.00961 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 32 11 C 1S 0.18934 -0.33453 -0.30692 0.34899 0.29562 33 1PX 0.08803 -0.06596 -0.11072 0.03696 -0.10972 34 1PY -0.06198 0.08584 0.00853 -0.00930 0.00960 35 1PZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 36 12 H 1S 0.10973 0.03180 -0.17489 -0.11631 -0.08733 37 13 H 1S 0.09877 0.14315 -0.06984 -0.14220 0.19346 38 14 H 1S 0.06304 -0.11398 -0.13958 0.15530 0.14326 39 15 H 1S 0.06824 -0.14970 0.09073 -0.13846 0.19992 40 16 H 1S 0.06823 -0.14964 -0.09082 0.13848 0.19992 6 7 8 9 10 O O O O O Eigenvalues -- -0.76410 -0.71657 -0.62562 -0.60215 -0.58932 1 1 C 1S 0.09112 0.23907 0.02956 0.02949 -0.18597 2 1PX 0.10726 0.08585 0.35396 0.11209 -0.14409 3 1PY 0.20434 -0.14438 -0.13933 0.30664 0.08097 4 1PZ 0.00001 -0.00001 -0.00001 0.00002 0.00000 5 2 C 1S -0.27468 -0.14273 0.00849 -0.07181 0.17402 6 1PX -0.03762 0.28510 -0.06693 -0.28397 -0.02420 7 1PY 0.20847 0.01818 -0.28318 0.09962 -0.21991 8 1PZ 0.00001 0.00000 -0.00001 0.00002 -0.00002 9 3 C 1S 0.22577 -0.19669 0.09983 0.02528 -0.21260 10 1PX -0.03486 -0.16369 -0.13642 0.17025 0.14840 11 1PY 0.30888 0.11169 -0.08536 -0.25891 0.08058 12 1PZ 0.00000 0.00002 0.00000 0.00000 -0.00002 13 4 C 1S 0.22578 0.19668 0.09984 0.02530 0.21261 14 1PX -0.03482 0.16368 -0.13643 0.17023 -0.14841 15 1PY -0.30888 0.11171 0.08535 0.25893 0.08056 16 1PZ 0.00000 0.00002 0.00000 0.00000 -0.00002 17 5 C 1S -0.27467 0.14275 0.00849 -0.07180 -0.17402 18 1PX -0.03763 -0.28510 -0.06695 -0.28397 0.02422 19 1PY -0.20847 0.01818 0.28318 -0.09964 -0.21990 20 1PZ -0.00001 0.00000 0.00001 -0.00002 -0.00002 21 6 C 1S 0.09110 -0.23907 0.02956 0.02949 0.18597 22 1PX 0.10727 -0.08585 0.35395 0.11211 0.14409 23 1PY -0.20435 -0.14436 0.13936 -0.30663 0.08099 24 1PZ -0.00001 -0.00001 0.00001 -0.00002 0.00000 25 7 H 1S -0.18709 0.16680 -0.10390 0.19958 0.19281 26 8 H 1S 0.04318 0.19638 0.26435 -0.01040 -0.20805 27 9 H 1S -0.25022 -0.07874 0.18662 -0.09026 0.24459 28 10 C 1S -0.17157 0.25639 -0.08901 0.03326 0.03287 29 1PX 0.05838 -0.21601 0.26030 0.18539 -0.26365 30 1PY 0.17949 -0.06772 0.09418 -0.29052 -0.24921 31 1PZ -0.00001 0.00002 -0.00002 0.00000 0.00002 32 11 C 1S -0.17159 -0.25639 -0.08900 0.03326 -0.03287 33 1PX 0.05840 0.21601 0.26030 0.18538 0.26366 34 1PY -0.17948 -0.06771 -0.09415 0.29049 -0.24921 35 1PZ 0.00000 0.00001 0.00001 0.00001 0.00001 36 12 H 1S -0.25022 0.07876 0.18662 -0.09027 -0.24458 37 13 H 1S 0.04317 -0.19638 0.26435 -0.01040 0.20805 38 14 H 1S -0.18709 -0.16680 -0.10389 0.19955 -0.19282 39 15 H 1S -0.07730 0.21243 -0.18377 -0.17947 0.11032 40 16 H 1S -0.07731 -0.21242 -0.18376 -0.17946 -0.11031 11 12 13 14 15 O O O O O Eigenvalues -- -0.52461 -0.52046 -0.50331 -0.48946 -0.48381 1 1 C 1S 0.02972 0.05118 -0.06318 0.00000 0.01588 2 1PX -0.30951 -0.28022 -0.13691 0.00001 0.01283 3 1PY 0.02601 0.07371 0.01603 -0.00002 0.39482 4 1PZ 0.00002 0.00001 0.00005 0.35655 0.00002 5 2 C 1S 0.06601 -0.02592 0.07042 -0.00001 0.07021 6 1PX 0.03310 0.20801 0.10468 0.00001 -0.19895 7 1PY 0.45472 0.05474 -0.10585 -0.00002 -0.16495 8 1PZ 0.00003 0.00000 0.00004 0.36474 0.00000 9 3 C 1S 0.04428 -0.05550 0.00966 -0.00001 -0.06542 10 1PX 0.17395 -0.31505 -0.15125 0.00002 0.01670 11 1PY 0.01938 -0.23687 0.04272 0.00000 -0.17661 12 1PZ 0.00001 0.00001 0.00008 0.41185 0.00000 13 4 C 1S -0.04428 -0.05549 -0.00967 0.00001 -0.06542 14 1PX -0.17397 -0.31506 0.15127 -0.00003 0.01670 15 1PY 0.01939 0.23685 0.04272 0.00000 0.17661 16 1PZ 0.00000 -0.00002 0.00008 0.41182 0.00001 17 5 C 1S -0.06601 -0.02592 -0.07042 0.00001 0.07021 18 1PX -0.03312 0.20801 -0.10468 -0.00001 -0.19896 19 1PY 0.45472 -0.05476 -0.10586 -0.00003 0.16493 20 1PZ 0.00003 -0.00001 0.00004 0.36472 0.00001 21 6 C 1S -0.02971 0.05118 0.06317 0.00000 0.01588 22 1PX 0.30949 -0.28023 0.13692 -0.00002 0.01286 23 1PY 0.02602 -0.07373 0.01604 -0.00001 -0.39482 24 1PZ 0.00002 -0.00001 0.00005 0.35654 -0.00002 25 7 H 1S 0.02578 -0.08285 -0.30747 0.00005 -0.23315 26 8 H 1S -0.19286 -0.18430 -0.13420 0.00000 -0.12225 27 9 H 1S -0.29600 -0.06040 0.10479 0.00000 0.16430 28 10 C 1S 0.02315 0.02345 0.03966 -0.00001 -0.02879 29 1PX -0.14700 0.33703 -0.17538 0.00007 -0.13736 30 1PY -0.02922 0.12016 0.45639 -0.00008 0.29361 31 1PZ 0.00002 -0.00003 0.00005 0.26504 0.00000 32 11 C 1S -0.02314 0.02346 -0.03966 0.00001 -0.02879 33 1PX 0.14702 0.33705 0.17535 -0.00005 -0.13734 34 1PY -0.02923 -0.12013 0.45645 -0.00008 -0.29359 35 1PZ 0.00002 0.00001 0.00005 0.26500 0.00000 36 12 H 1S 0.29600 -0.06042 -0.10479 -0.00001 0.16429 37 13 H 1S 0.19284 -0.18430 0.13420 -0.00001 -0.12224 38 14 H 1S -0.02579 -0.08284 0.30750 -0.00005 -0.23313 39 15 H 1S 0.09672 -0.18702 0.24678 -0.00006 0.18453 40 16 H 1S -0.09673 -0.18702 -0.24680 0.00005 0.18452 16 17 18 19 20 O O O O O Eigenvalues -- -0.44509 -0.42333 -0.39632 -0.39489 -0.31568 1 1 C 1S -0.02580 -0.01982 0.00000 0.00000 0.00000 2 1PX -0.29229 0.06097 0.00000 0.00000 0.00000 3 1PY -0.00811 -0.28102 -0.00002 0.00001 -0.00002 4 1PZ -0.00003 0.00001 0.44429 0.26218 0.32256 5 2 C 1S -0.02341 0.02983 0.00000 0.00000 0.00000 6 1PX 0.34206 -0.11530 0.00001 0.00002 0.00000 7 1PY -0.05015 0.29133 -0.00001 -0.00005 -0.00001 8 1PZ -0.00003 0.00005 0.22484 0.43065 0.36622 9 3 C 1S -0.06394 -0.02311 0.00000 0.00000 0.00000 10 1PX -0.29210 0.12200 -0.00003 0.00000 -0.00001 11 1PY 0.01286 -0.37173 0.00000 0.00004 0.00000 12 1PZ -0.00001 0.00003 -0.36086 0.34903 -0.23247 13 4 C 1S 0.06393 -0.02311 0.00000 0.00000 0.00000 14 1PX 0.29209 0.12198 0.00003 0.00001 -0.00001 15 1PY 0.01288 0.37174 0.00000 -0.00004 0.00000 16 1PZ 0.00000 -0.00003 -0.35977 -0.35017 0.23250 17 5 C 1S 0.02341 0.02983 0.00000 0.00000 0.00000 18 1PX -0.34205 -0.11529 -0.00001 0.00002 0.00001 19 1PY -0.05017 -0.29134 -0.00001 0.00005 0.00001 20 1PZ -0.00004 -0.00005 0.22615 -0.42998 -0.36622 21 6 C 1S 0.02580 -0.01982 0.00000 0.00000 0.00000 22 1PX 0.29229 0.06095 0.00000 0.00000 0.00000 23 1PY -0.00808 0.28103 -0.00002 -0.00001 0.00002 24 1PZ -0.00003 0.00000 0.44508 -0.26082 -0.32257 25 7 H 1S 0.07532 -0.16732 -0.00001 0.00001 0.00000 26 8 H 1S -0.23249 0.14932 0.00000 -0.00001 0.00000 27 9 H 1S 0.02514 -0.24156 0.00000 0.00003 0.00000 28 10 C 1S 0.03691 0.02485 0.00001 -0.00001 0.00000 29 1PX 0.30509 -0.02250 -0.00003 0.00002 -0.00004 30 1PY -0.06927 0.20287 0.00000 0.00000 -0.00001 31 1PZ -0.00004 0.00003 -0.34924 0.35190 -0.45583 32 11 C 1S -0.03691 0.02485 0.00000 0.00000 -0.00001 33 1PX -0.30509 -0.02248 0.00002 0.00001 -0.00003 34 1PY -0.06928 -0.20286 0.00001 0.00001 0.00000 35 1PZ -0.00003 -0.00003 -0.34812 -0.35300 0.45585 36 12 H 1S -0.02515 -0.24157 0.00000 0.00002 0.00000 37 13 H 1S 0.23249 0.14932 0.00000 -0.00001 0.00000 38 14 H 1S -0.07532 -0.16731 0.00001 0.00001 0.00000 39 15 H 1S -0.21119 0.11546 0.00000 -0.00001 0.00000 40 16 H 1S 0.21119 0.11545 0.00000 0.00000 0.00000 21 22 23 24 25 V 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1.10715 22 1PX 0.00000 1.04552 23 1PY 0.00000 0.00000 0.99086 24 1PZ 0.00000 0.00000 0.00000 0.99460 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84361 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85387 27 9 H 1S 0.00000 0.84925 28 10 C 1S 0.00000 0.00000 1.12377 29 1PX 0.00000 0.00000 0.00000 1.07578 30 1PY 0.00000 0.00000 0.00000 0.00000 1.11878 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.04765 32 11 C 1S 0.00000 1.12378 33 1PX 0.00000 0.00000 1.07577 34 1PY 0.00000 0.00000 0.00000 1.11878 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.04765 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84925 37 13 H 1S 0.00000 0.85387 38 14 H 1S 0.00000 0.00000 0.84361 39 15 H 1S 0.00000 0.00000 0.00000 0.84180 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84180 Gross orbital populations: 1 1 1 C 1S 1.10715 2 1PX 1.04553 3 1PY 0.99086 4 1PZ 0.99460 5 2 C 1S 1.11381 6 1PX 0.97899 7 1PY 1.07029 8 1PZ 1.00633 9 3 C 1S 1.08959 10 1PX 0.94793 11 1PY 0.94900 12 1PZ 0.95142 13 4 C 1S 1.08960 14 1PX 0.94792 15 1PY 0.94900 16 1PZ 0.95141 17 5 C 1S 1.11381 18 1PX 0.97899 19 1PY 1.07029 20 1PZ 1.00633 21 6 C 1S 1.10715 22 1PX 1.04552 23 1PY 0.99086 24 1PZ 0.99460 25 7 H 1S 0.84361 26 8 H 1S 0.85387 27 9 H 1S 0.84925 28 10 C 1S 1.12377 29 1PX 1.07578 30 1PY 1.11878 31 1PZ 1.04765 32 11 C 1S 1.12378 33 1PX 1.07577 34 1PY 1.11878 35 1PZ 1.04765 36 12 H 1S 0.84925 37 13 H 1S 0.85387 38 14 H 1S 0.84361 39 15 H 1S 0.84180 40 16 H 1S 0.84180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138131 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169424 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937927 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937925 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169424 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138132 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843610 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853869 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849252 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.365985 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.365981 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849252 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853869 0.000000 0.000000 0.000000 14 H 0.000000 0.843612 0.000000 0.000000 15 H 0.000000 0.000000 0.841802 0.000000 16 H 0.000000 0.000000 0.000000 0.841804 Mulliken charges: 1 1 C -0.138131 2 C -0.169424 3 C 0.062073 4 C 0.062075 5 C -0.169424 6 C -0.138132 7 H 0.156390 8 H 0.146131 9 H 0.150748 10 C -0.365985 11 C -0.365981 12 H 0.150748 13 H 0.146131 14 H 0.156388 15 H 0.158198 16 H 0.158196 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008000 2 C -0.018676 3 C 0.062073 4 C 0.062075 5 C -0.018677 6 C 0.008000 10 C -0.051397 11 C -0.051398 APT charges: 1 1 C -0.153146 2 C -0.193686 3 C 0.072192 4 C 0.072184 5 C -0.193683 6 C -0.153151 7 H 0.221133 8 H 0.178378 9 H 0.172875 10 C -0.463278 11 C -0.463274 12 H 0.172873 13 H 0.178378 14 H 0.221133 15 H 0.165512 16 H 0.165513 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025231 2 C -0.020810 3 C 0.072192 4 C 0.072184 5 C -0.020810 6 C 0.025228 10 C -0.076633 11 C -0.076629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2464 Y= 0.0000 Z= 0.0001 Tot= 0.2464 N-N= 1.866613606168D+02 E-N=-3.231213538780D+02 KE=-2.480763549047D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086261 -1.081268 2 O -1.009341 -1.000069 3 O -0.986821 -0.982628 4 O -0.899489 -0.888533 5 O -0.832930 -0.832217 6 O -0.764100 -0.752309 7 O -0.716573 -0.712488 8 O -0.625619 -0.604285 9 O -0.602149 -0.556546 10 O -0.589316 -0.589819 11 O -0.524615 -0.505943 12 O -0.520460 -0.476472 13 O -0.503313 -0.506223 14 O -0.489456 -0.472664 15 O -0.483812 -0.468035 16 O -0.445094 -0.422634 17 O -0.423328 -0.419212 18 O -0.396325 -0.399885 19 O -0.394889 -0.394996 20 O -0.315685 -0.337590 21 V -0.025031 -0.291023 22 V 0.041989 -0.252214 23 V 0.042277 -0.247891 24 V 0.098292 -0.215654 25 V 0.143742 -0.196661 26 V 0.146438 -0.192312 27 V 0.157593 -0.207733 28 V 0.171054 -0.177301 29 V 0.192481 -0.180370 30 V 0.200460 -0.188785 31 V 0.201343 -0.206619 32 V 0.214864 -0.188890 33 V 0.217900 -0.200757 34 V 0.220560 -0.217513 35 V 0.222257 -0.214280 36 V 0.225188 -0.215785 37 V 0.227155 -0.182065 38 V 0.230274 -0.198176 39 V 0.231192 -0.221401 40 V 0.242827 -0.220073 Total kinetic energy from orbitals=-2.480763549047D+01 Exact polarizability: 107.342 -0.002 101.911 0.000 -0.001 13.023 Approx polarizability: 84.791 -0.001 65.490 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 --- -0.0552 -0.0527 -0.0031 6.3290 7.1651 7.8447 Low frequencies --- 12.7440 194.9864 337.3918 Diagonal vibrational polarizability: 2.6903992 2.6598677 10.7913382 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 -- 12.3876 194.9862 337.3918 Red. masses -- 3.1295 3.1724 2.5159 Frc consts -- 0.0003 0.0711 0.1687 IR Inten -- 0.0000 0.8155 0.0683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 8 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 0.01 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 -0.03 0.00 10 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 0.03 0.00 13 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 14 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 15 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 0.49 0.00 16 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 4 5 6 A A A Frequencies -- 386.4430 411.2364 420.0294 Red. masses -- 2.0943 2.2762 2.9238 Frc consts -- 0.1843 0.2268 0.3039 IR Inten -- 0.0000 9.3344 2.1015 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 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 8 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 9 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 10 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 11 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 12 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 0.00 13 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 14 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 15 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 0.00 16 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5625 553.9493 576.6577 Red. masses -- 4.7218 6.8548 1.0732 Frc consts -- 0.6239 1.2393 0.2103 IR Inten -- 0.4021 0.8619 12.3038 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 0.01 2 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 -0.02 3 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 0.05 4 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 0.05 5 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 -0.02 6 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 0.01 7 1 -0.13 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 0.43 8 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 -0.11 9 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 -0.25 10 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.01 11 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 -0.01 12 1 -0.08 -0.11 0.00 0.04 -0.33 0.00 0.00 0.00 -0.25 13 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 -0.11 14 1 0.13 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 0.43 15 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 -0.48 16 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 -0.48 10 11 12 A A A Frequencies -- 595.1522 707.8857 805.5598 Red. masses -- 1.1187 2.6668 1.2629 Frc consts -- 0.2335 0.7874 0.4829 IR Inten -- 0.0000 0.0000 73.0206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 2 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 3 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 8 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 9 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 10 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 14 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 15 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 16 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.5909 836.5967 895.9232 Red. masses -- 5.9966 3.4528 1.5247 Frc consts -- 2.3617 1.4238 0.7211 IR Inten -- 1.9273 0.7551 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 -0.02 -0.06 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 8 1 0.34 -0.05 0.00 -0.14 -0.11 0.00 0.00 0.00 0.39 9 1 -0.09 0.21 0.00 -0.26 0.15 0.00 0.00 0.00 0.56 10 6 -0.15 -0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 11 6 0.15 -0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.09 0.21 0.00 -0.26 -0.15 0.00 0.00 0.00 -0.56 13 1 -0.34 -0.05 0.00 -0.14 0.11 0.00 0.00 0.00 -0.39 14 1 0.02 -0.07 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 15 1 -0.22 -0.23 0.00 0.03 -0.11 0.00 0.00 0.00 -0.10 16 1 0.22 -0.23 0.00 0.03 0.11 0.00 0.00 0.00 0.10 16 17 18 A A A Frequencies -- 951.5169 954.2177 959.0013 Red. masses -- 1.5679 1.5649 1.4495 Frc consts -- 0.8364 0.8395 0.7854 IR Inten -- 5.9260 2.6708 0.0378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 2 6 -0.05 0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 0.03 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 4 6 0.03 0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 5 6 -0.05 -0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 -0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 7 1 -0.43 -0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 8 1 -0.08 -0.05 0.00 0.08 0.17 0.00 0.00 0.00 -0.42 9 1 -0.05 0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 10 6 0.09 -0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 11 6 0.09 0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 12 1 -0.05 -0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 13 1 -0.08 0.05 0.00 -0.08 0.17 0.00 0.00 0.00 -0.42 14 1 -0.43 0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 15 1 0.27 0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 16 1 0.27 -0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7950 1029.3340 1036.9206 Red. masses -- 1.6671 1.3927 1.3614 Frc consts -- 0.9507 0.8694 0.8624 IR Inten -- 0.0000 0.0001 187.9297 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 0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 8 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 0.01 9 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 11 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.12 12 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 -0.07 13 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 0.01 14 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 -0.49 15 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 16 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.0743 1163.5711 1194.5260 Red. masses -- 1.8792 1.4190 1.0639 Frc consts -- 1.3375 1.1320 0.8944 IR Inten -- 3.3431 16.1421 3.3855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 5 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 6 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 8 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 9 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 10 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 12 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 13 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 14 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 15 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 16 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 25 26 27 A A A Frequencies -- 1268.1567 1314.9406 1330.1186 Red. masses -- 1.3568 1.2507 1.1721 Frc consts -- 1.2856 1.2741 1.2217 IR Inten -- 0.0112 7.3818 33.1864 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 2 6 -0.01 0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 3 6 0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 4 6 -0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 5 6 0.01 0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 6 6 0.00 0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 7 1 0.14 0.02 0.00 -0.43 0.01 0.00 0.44 -0.02 0.00 8 1 0.00 0.04 0.00 -0.17 -0.33 0.00 0.06 0.04 0.00 9 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 0.21 -0.02 0.00 10 6 -0.01 0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 11 6 0.01 0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 12 1 0.67 0.04 0.00 0.16 -0.02 0.00 0.21 0.02 0.00 13 1 0.00 0.04 0.00 0.17 -0.33 0.00 0.06 -0.04 0.00 14 1 -0.14 0.02 0.00 0.43 0.01 0.00 0.44 0.02 0.00 15 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 0.00 16 1 0.04 -0.08 0.00 0.14 -0.34 0.00 0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.6230 1378.0876 1414.8101 Red. masses -- 1.5140 1.7701 6.0180 Frc consts -- 1.6369 1.9807 7.0973 IR Inten -- 2.0775 4.0356 23.3569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 2 6 -0.08 0.05 0.00 -0.07 -0.01 0.00 0.19 -0.13 0.00 3 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 4 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 5 6 0.08 0.05 0.00 -0.07 0.01 0.00 0.19 0.13 0.00 6 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 7 1 -0.34 0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 8 1 0.15 0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 9 1 0.20 0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 10 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 1 -0.20 0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 13 1 -0.15 0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 14 1 0.34 0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 15 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 16 1 0.15 -0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 31 32 33 A A A Frequencies -- 1715.5823 1747.7005 1748.0660 Red. masses -- 10.1066 9.7206 9.4827 Frc consts -- 17.5258 17.4935 17.0725 IR Inten -- 0.2947 1.3333 0.8912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.00 -0.06 -0.08 0.00 -0.26 -0.16 0.00 2 6 0.40 0.18 0.00 0.03 0.05 0.00 0.22 0.12 0.00 3 6 -0.14 -0.08 0.00 0.29 0.26 0.00 0.39 0.24 0.00 4 6 -0.14 0.08 0.00 0.42 -0.34 0.00 -0.25 0.12 0.00 5 6 0.40 -0.18 0.00 0.12 -0.09 0.00 -0.20 0.09 0.00 6 6 -0.31 0.30 0.00 -0.16 0.13 0.00 0.22 -0.12 0.00 7 1 0.01 0.06 0.00 -0.03 -0.15 0.00 0.03 -0.20 0.00 8 1 -0.22 -0.05 0.00 -0.08 -0.03 0.00 -0.06 0.18 0.00 9 1 -0.04 0.16 0.00 0.10 0.05 0.00 0.06 0.12 0.00 10 6 0.07 0.06 0.00 -0.25 -0.17 0.00 -0.34 -0.21 0.00 11 6 0.07 -0.06 0.00 -0.36 0.24 0.00 0.22 -0.13 0.00 12 1 -0.04 -0.16 0.00 0.12 -0.09 0.00 -0.02 0.09 0.00 13 1 -0.22 0.05 0.00 -0.09 -0.04 0.00 0.02 0.18 0.00 14 1 0.01 -0.06 0.00 -0.02 0.22 0.00 -0.04 -0.13 0.00 15 1 0.03 -0.01 0.00 -0.14 0.07 0.00 -0.20 0.11 0.00 16 1 0.03 0.01 0.00 -0.21 -0.11 0.00 0.13 0.07 0.00 34 35 36 A A A Frequencies -- 1765.6683 2726.7493 2726.8310 Red. masses -- 9.7847 1.0956 1.0942 Frc consts -- 17.9728 4.7995 4.7936 IR Inten -- 0.0462 42.8511 37.5706 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.14 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.29 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.29 0.11 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.35 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 -0.29 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.12 0.00 0.03 0.39 0.00 0.04 0.53 0.00 8 1 0.04 -0.20 0.00 -0.01 0.00 0.00 -0.03 0.02 0.00 9 1 0.10 -0.15 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 10 6 -0.18 -0.12 0.00 0.03 -0.04 0.00 0.04 -0.06 0.00 11 6 0.18 -0.11 0.00 0.04 0.06 0.00 -0.03 -0.04 0.00 12 1 -0.10 -0.15 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 13 1 -0.04 -0.20 0.00 -0.02 -0.01 0.00 0.03 0.01 0.00 14 1 -0.02 -0.12 0.00 0.04 -0.53 0.00 -0.03 0.39 0.00 15 1 -0.09 0.04 0.00 -0.42 0.15 0.00 -0.56 0.20 0.00 16 1 0.09 0.04 0.00 -0.56 -0.20 0.00 0.41 0.15 0.00 37 38 39 A A A Frequencies -- 2744.8622 2748.4450 2755.5310 Red. masses -- 1.0701 1.0693 1.0733 Frc consts -- 4.7501 4.7590 4.8017 IR Inten -- 98.5610 38.0950 96.1394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 6 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 7 1 0.01 0.06 0.00 0.00 0.02 0.00 0.00 0.01 0.00 8 1 0.39 -0.20 0.00 0.31 -0.16 0.00 0.49 -0.25 0.00 9 1 0.01 0.55 0.00 0.01 0.61 0.00 -0.01 -0.44 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.55 0.00 0.01 -0.61 0.00 0.01 -0.44 0.00 13 1 -0.39 -0.20 0.00 0.31 0.16 0.00 -0.49 -0.25 0.00 14 1 -0.01 0.06 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 15 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 16 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 40 41 42 A A A Frequencies -- 2764.3862 2781.7141 2788.4820 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8635 4.8069 4.8312 IR Inten -- 191.7951 239.1524 114.9705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.53 0.00 8 1 0.54 -0.27 0.00 -0.03 0.02 0.00 -0.06 0.03 0.00 9 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 10 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 11 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 12 1 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 13 1 0.54 0.27 0.00 0.03 0.02 0.00 -0.06 -0.03 0.00 14 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.52 0.00 15 1 0.07 -0.03 0.00 0.43 -0.19 0.00 0.42 -0.18 0.00 16 1 0.07 0.03 0.00 -0.43 -0.19 0.00 0.42 0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.85047 766.196021327.04648 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) 0.15443 0.11304 0.06527 Rotational constants (GHZ): 3.21787 2.35546 1.35997 Zero-point vibrational energy 325815.3 (Joules/Mol) 77.87172 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.82 280.54 485.43 556.00 591.68 (Kelvin) 604.33 681.35 797.01 829.68 856.29 1018.49 1159.02 1176.33 1203.67 1289.03 1369.02 1372.90 1379.79 1415.46 1480.98 1491.90 1581.32 1674.12 1718.65 1824.59 1891.90 1913.74 1949.00 1982.76 2035.59 2468.34 2514.55 2515.07 2540.40 3923.18 3923.30 3949.24 3954.39 3964.59 3977.33 4002.26 4012.00 Zero-point correction= 0.124096 (Hartree/Particle) Thermal correction to Energy= 0.131213 Thermal correction to Enthalpy= 0.132157 Thermal correction to Gibbs Free Energy= 0.091473 Sum of electronic and zero-point Energies= 0.211387 Sum of electronic and thermal Energies= 0.218504 Sum of electronic and thermal Enthalpies= 0.219448 Sum of electronic and thermal Free Energies= 0.178764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.338 27.501 85.627 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.836 Vibrational 80.560 21.539 17.955 Vibration 1 0.593 1.987 7.586 Vibration 2 0.636 1.847 2.180 Vibration 3 0.718 1.601 1.224 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.922 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.842133D-42 -42.074619 -96.880391 Total V=0 0.101317D+16 15.005683 34.551862 Vib (Bot) 0.746622D-55 -55.126899 -126.934377 Vib (Bot) 1 0.167259D+02 1.223391 2.816961 Vib (Bot) 2 0.102455D+01 0.010533 0.024254 Vib (Bot) 3 0.551259D+00 -0.258644 -0.595550 Vib (Bot) 4 0.465753D+00 -0.331845 -0.764101 Vib (Bot) 5 0.429822D+00 -0.366711 -0.844384 Vib (Bot) 6 0.418031D+00 -0.378791 -0.872199 Vib (Bot) 7 0.355111D+00 -0.449636 -1.035325 Vib (Bot) 8 0.282223D+00 -0.549408 -1.265059 Vib (Bot) 9 0.265135D+00 -0.576534 -1.327518 Vib (Bot) 10 0.252144D+00 -0.598352 -1.377757 Vib (V=0) 0.898261D+02 1.953403 4.497876 Vib (V=0) 1 0.172334D+02 1.236371 2.846851 Vib (V=0) 2 0.164005D+01 0.214856 0.494724 Vib (V=0) 3 0.124424D+01 0.094903 0.218521 Vib (V=0) 4 0.118332D+01 0.073102 0.168324 Vib (V=0) 5 0.115935D+01 0.064216 0.147862 Vib (V=0) 6 0.115173D+01 0.061350 0.141264 Vib (V=0) 7 0.111327D+01 0.046602 0.107304 Vib (V=0) 8 0.107415D+01 0.031065 0.071531 Vib (V=0) 9 0.106595D+01 0.027736 0.063864 Vib (V=0) 10 0.105998D+01 0.025297 0.058249 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270323D+06 5.431883 12.507373 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002496 0.000059166 0.000000022 2 6 0.000055528 0.000006341 0.000000373 3 6 0.000198028 0.000023370 0.000000346 4 6 0.000127269 0.000204550 0.000000382 5 6 0.000039974 0.000049033 0.000000280 6 6 0.000054430 -0.000025186 0.000000017 7 1 -0.000025805 0.000014488 0.000001157 8 1 0.000016702 -0.000011707 -0.000000018 9 1 -0.000057585 0.000003230 0.000000005 10 6 -0.000205788 0.000015997 -0.000003141 11 6 -0.000109650 -0.000230836 -0.000002892 12 1 -0.000024231 -0.000052577 0.000000036 13 1 -0.000001582 0.000020747 -0.000000036 14 1 -0.000000386 -0.000034883 0.000001056 15 1 -0.000030174 -0.000023741 0.000001287 16 1 -0.000039225 -0.000017993 0.000001125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230836 RMS 0.000069660 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000320546 RMS 0.000053284 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04435 0.04447 0.08567 0.08588 Eigenvalues --- 0.10408 0.10589 0.10773 0.10933 0.11208 Eigenvalues --- 0.11223 0.14609 0.14736 0.15348 0.16552 Eigenvalues --- 0.18512 0.26232 0.26376 0.26896 0.26942 Eigenvalues --- 0.27524 0.27959 0.28030 0.28082 0.37872 Eigenvalues --- 0.38718 0.39892 0.42596 0.66337 0.71780 Eigenvalues --- 0.74938 0.76530 Angle between quadratic step and forces= 48.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021550 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 -0.00005 0.00000 0.00000 0.00000 2.54499 R2 2.75576 -0.00005 0.00000 -0.00019 -0.00019 2.75557 R3 2.05729 0.00000 0.00000 0.00003 0.00003 2.05732 R4 2.78441 -0.00003 0.00000 -0.00005 -0.00005 2.78435 R5 2.05998 -0.00003 0.00000 -0.00012 -0.00012 2.05986 R6 2.81090 -0.00005 0.00000 -0.00001 -0.00001 2.81089 R7 2.53937 -0.00026 0.00000 -0.00035 -0.00035 2.53902 R8 2.78443 -0.00004 0.00000 -0.00007 -0.00007 2.78435 R9 2.53944 -0.00032 0.00000 -0.00042 -0.00042 2.53902 R10 2.54500 -0.00005 0.00000 -0.00001 -0.00001 2.54499 R11 2.05998 -0.00003 0.00000 -0.00012 -0.00012 2.05986 R12 2.05729 0.00000 0.00000 0.00003 0.00003 2.05732 R13 2.04000 -0.00003 0.00000 -0.00004 -0.00004 2.03996 R14 2.04092 -0.00004 0.00000 -0.00010 -0.00010 2.04082 R15 2.04001 -0.00003 0.00000 -0.00005 -0.00005 2.03996 R16 2.04093 -0.00004 0.00000 -0.00011 -0.00011 2.04082 A1 2.10618 0.00001 0.00000 0.00005 0.00005 2.10623 A2 2.12965 -0.00003 0.00000 -0.00023 -0.00023 2.12942 A3 2.04735 0.00002 0.00000 0.00019 0.00019 2.04754 A4 2.13225 -0.00001 0.00000 -0.00006 -0.00006 2.13219 A5 2.12089 -0.00004 0.00000 -0.00040 -0.00040 2.12050 A6 2.03004 0.00006 0.00000 0.00046 0.00046 2.03050 A7 2.04476 0.00000 0.00000 0.00001 0.00001 2.04476 A8 2.09618 -0.00001 0.00000 -0.00006 -0.00006 2.09612 A9 2.14225 0.00001 0.00000 0.00005 0.00005 2.14230 A10 2.04473 0.00001 0.00000 0.00003 0.00003 2.04476 A11 2.14226 0.00001 0.00000 0.00004 0.00004 2.14230 A12 2.09619 -0.00002 0.00000 -0.00007 -0.00007 2.09612 A13 2.13226 -0.00001 0.00000 -0.00007 -0.00007 2.13219 A14 2.03004 0.00006 0.00000 0.00046 0.00046 2.03050 A15 2.12089 -0.00004 0.00000 -0.00039 -0.00039 2.12050 A16 2.10618 0.00001 0.00000 0.00005 0.00005 2.10623 A17 2.04735 0.00002 0.00000 0.00019 0.00019 2.04754 A18 2.12965 -0.00003 0.00000 -0.00024 -0.00024 2.12942 A19 2.15351 -0.00001 0.00000 -0.00008 -0.00008 2.15342 A20 2.15864 0.00000 0.00000 0.00003 0.00003 2.15867 A21 1.97104 0.00002 0.00000 0.00006 0.00006 1.97110 A22 2.15351 -0.00001 0.00000 -0.00009 -0.00009 2.15342 A23 2.15865 -0.00001 0.00000 0.00002 0.00002 2.15867 A24 1.97103 0.00002 0.00000 0.00007 0.00007 1.97110 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D6 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D7 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D8 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D9 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D10 -3.14151 0.00000 0.00000 -0.00011 -0.00011 3.14157 D11 -3.14153 0.00000 0.00000 -0.00009 -0.00009 3.14157 D12 0.00008 0.00000 0.00000 -0.00010 -0.00010 -0.00003 D13 -0.00010 0.00000 0.00000 0.00013 0.00013 0.00003 D14 3.14149 0.00000 0.00000 0.00014 0.00014 -3.14156 D15 3.14148 0.00000 0.00000 0.00015 0.00015 -3.14155 D16 -0.00012 0.00000 0.00000 0.00016 0.00016 0.00004 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D19 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D20 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D21 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D22 -3.14153 0.00000 0.00000 -0.00009 -0.00009 3.14157 D23 -3.14152 0.00000 0.00000 -0.00010 -0.00010 3.14157 D24 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00003 D25 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D26 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D27 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D28 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D29 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D30 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000590 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-1.874742D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4583 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0901 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3438 -DE/DX = -0.0003 ! ! R8 R(4,5) 1.4735 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3438 -DE/DX = -0.0003 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,15) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(11,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6754 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0201 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3046 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1692 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.5182 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3126 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 117.1559 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1022 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7419 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1546 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7427 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1027 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1695 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3125 -DE/DX = 0.0001 ! ! A15 A(6,5,12) 121.518 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6754 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3044 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0202 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3868 -DE/DX = 0.0 ! ! A20 A(3,10,15) 123.681 -DE/DX = 0.0 ! ! A21 A(7,10,15) 112.9322 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.3872 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.6814 -DE/DX = 0.0 ! ! A24 A(14,11,16) 112.9314 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -180.0004 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0017 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -180.0016 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -180.0017 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0016 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0041 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0049 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 180.0037 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0045 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0057 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -180.0059 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -180.0065 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.0067 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.0005 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -180.0023 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.9987 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) -0.0015 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.004 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 180.0037 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 180.0042 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 0.0039 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -180.0014 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 0.0009 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -0.0015 -DE/DX = 0.0 ! ! D28 D(5,4,11,16) -179.9993 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0003 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -180.0003 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 180.0001 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C8H8|ST4215|20-Oct-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-9.0923280888,3.3946004664,2.6108881187|C,-7.745 5980906,3.3869290319,2.6107485345|C,-6.9540125921,4.6296811183,2.61080 92953|C,-7.7055659969,5.9133147223,2.6111280558|C,-9.176731634,5.83122 15839,2.6112250122|C,-9.8291489614,4.6530465686,2.6111159035|H,-5.0555 192707,3.6481703197,2.6103123225|H,-9.6748078564,2.4748595133,2.610836 5097|H,-7.1810321462,2.454420781,2.6105775163|C,-5.6114087465,4.573564 9016,2.6105656964|C,-7.0973929163,7.1116333028,2.6113281711|H,-9.71362 68208,6.7799331818,2.6113964364|H,-10.9162847081,4.5952239461,2.611193 5414|H,-7.6323191113,8.0493061087,2.6115386438|H,-4.9754613832,5.44648 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THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 20 11:15:34 2017.