Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5152. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexadiene_pf6_op timisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -3.78279 -1.7052 -0.16932 C -3.23086 -0.29412 -0.16932 C -3.78052 0.51042 0.99134 C -5.29565 0.51108 0.99085 H -2.11226 -0.32811 -0.10661 H -3.41024 -2.25083 0.73724 H -3.40799 0.07557 1.95595 H -5.6675 1.05768 0.08453 C -5.84845 -0.89954 0.98955 H -6.9145 -0.85629 0.90851 H -5.57971 -1.37996 1.90709 C -5.2979 -1.7052 -0.16932 H -5.64937 -2.71253 -0.08778 H -5.64354 -1.28014 -1.08843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5152 estimate D2E/DX2 ! ! R2 R(1,6) 1.1218 estimate D2E/DX2 ! ! R3 R(1,12) 1.5151 estimate D2E/DX2 ! ! R4 R(2,3) 1.5154 estimate D2E/DX2 ! ! R5 R(2,5) 1.1209 estimate D2E/DX2 ! ! R6 R(3,4) 1.5151 estimate D2E/DX2 ! ! R7 R(3,7) 1.1218 estimate D2E/DX2 ! ! R8 R(4,8) 1.1218 estimate D2E/DX2 ! ! R9 R(4,9) 1.5151 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.515 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.3908 estimate D2E/DX2 ! ! A2 A(2,1,12) 111.3625 estimate D2E/DX2 ! ! A3 A(6,1,12) 109.3968 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.2413 estimate D2E/DX2 ! ! A5 A(1,2,5) 109.59 estimate D2E/DX2 ! ! A6 A(3,2,5) 109.586 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.2657 estimate D2E/DX2 ! ! A8 A(2,3,7) 109.4111 estimate D2E/DX2 ! ! A9 A(4,3,7) 109.4233 estimate D2E/DX2 ! ! A10 A(3,4,8) 109.3871 estimate D2E/DX2 ! ! A11 A(3,4,9) 111.3744 estimate D2E/DX2 ! ! A12 A(8,4,9) 109.3914 estimate D2E/DX2 ! ! A13 A(4,9,10) 109.023 estimate D2E/DX2 ! ! A14 A(4,9,11) 109.0056 estimate D2E/DX2 ! ! A15 A(4,9,12) 111.2962 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.0031 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.0206 estimate D2E/DX2 ! ! A19 A(1,12,9) 111.3094 estimate D2E/DX2 ! ! A20 A(1,12,13) 109.1765 estimate D2E/DX2 ! ! A21 A(1,12,14) 108.8465 estimate D2E/DX2 ! ! A22 A(9,12,13) 108.8431 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.1731 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -65.7889 estimate D2E/DX2 ! ! D2 D(6,1,2,5) 55.5492 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 55.2571 estimate D2E/DX2 ! ! D4 D(12,1,2,5) 176.5953 estimate D2E/DX2 ! ! D5 D(2,1,12,9) -55.1928 estimate D2E/DX2 ! ! D6 D(2,1,12,13) -175.372 estimate D2E/DX2 ! ! D7 D(2,1,12,14) 65.1811 estimate D2E/DX2 ! ! D8 D(6,1,12,9) 65.8497 estimate D2E/DX2 ! ! D9 D(6,1,12,13) -54.3294 estimate D2E/DX2 ! ! D10 D(6,1,12,14) -173.7764 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -55.2366 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 65.7936 estimate D2E/DX2 ! ! D13 D(5,2,3,4) -176.5771 estimate D2E/DX2 ! ! D14 D(5,2,3,7) -55.5468 estimate D2E/DX2 ! ! D15 D(2,3,4,8) -65.8064 estimate D2E/DX2 ! ! D16 D(2,3,4,9) 55.2381 estimate D2E/DX2 ! ! D17 D(7,3,4,8) 173.1705 estimate D2E/DX2 ! ! D18 D(7,3,4,9) -65.785 estimate D2E/DX2 ! ! D19 D(3,4,9,10) -175.4223 estimate D2E/DX2 ! ! D20 D(3,4,9,11) 65.1272 estimate D2E/DX2 ! ! D21 D(3,4,9,12) -55.1527 estimate D2E/DX2 ! ! D22 D(8,4,9,10) -54.3803 estimate D2E/DX2 ! ! D23 D(8,4,9,11) -173.8308 estimate D2E/DX2 ! ! D24 D(8,4,9,12) 65.8893 estimate D2E/DX2 ! ! D25 D(4,9,12,1) 55.0823 estimate D2E/DX2 ! ! D26 D(4,9,12,13) 175.4582 estimate D2E/DX2 ! ! D27 D(4,9,12,14) -65.0989 estimate D2E/DX2 ! ! D28 D(10,9,12,1) 175.3636 estimate D2E/DX2 ! ! D29 D(10,9,12,13) -64.2605 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 55.1825 estimate D2E/DX2 ! ! D31 D(11,9,12,1) -65.1887 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 55.1872 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 174.6301 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.782791 -1.705196 -0.169322 2 6 0 -3.230860 -0.294118 -0.169322 3 6 0 -3.780523 0.510419 0.991339 4 6 0 -5.295648 0.511080 0.990850 5 1 0 -2.112261 -0.328109 -0.106608 6 1 0 -3.410242 -2.250830 0.737240 7 1 0 -3.407988 0.075574 1.955950 8 1 0 -5.667503 1.057681 0.084527 9 6 0 -5.848448 -0.899541 0.989554 10 1 0 -6.914498 -0.856287 0.908509 11 1 0 -5.579707 -1.379957 1.907093 12 6 0 -5.297897 -1.705196 -0.169322 13 1 0 -5.649371 -2.712527 -0.087778 14 1 0 -5.643544 -1.280141 -1.088429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515180 0.000000 3 C 2.501217 1.515435 0.000000 4 C 2.923459 2.501538 1.515125 0.000000 5 H 2.165865 1.120871 2.166037 3.470246 0.000000 6 H 1.121768 2.163967 2.797529 3.353688 2.468540 7 H 2.797928 2.164446 1.121761 2.164334 2.469011 8 H 3.354112 2.798040 2.163908 1.121816 3.820562 9 C 2.501802 2.925970 2.502859 1.515071 3.935378 10 H 3.419057 3.879038 3.420021 2.120648 4.936690 11 H 2.765173 3.317774 2.765717 2.120428 4.145426 12 C 1.515106 2.502755 2.925493 2.501576 3.471106 13 H 2.122613 3.421191 3.878720 3.417631 4.265788 14 H 2.118450 2.763700 3.316984 2.766388 3.786858 6 7 8 9 10 6 H 0.000000 7 H 2.626293 0.000000 8 H 4.058018 3.093892 0.000000 9 C 2.799016 2.800110 2.163916 0.000000 10 H 3.775432 3.776388 2.428419 1.070000 0.000000 11 H 2.614106 2.614827 3.044920 1.070000 1.747303 12 C 2.163981 3.355545 2.799024 1.514985 2.120321 13 H 2.430538 4.119967 3.774188 2.118301 2.457389 14 H 3.043508 4.012968 2.615685 2.122464 2.404732 11 12 13 14 11 H 0.000000 12 C 2.120541 0.000000 13 H 2.400022 1.070000 0.000000 14 H 2.997864 1.070000 1.747303 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.399051 1.385886 0.126786 2 6 0 -1.433829 0.391191 -0.358584 3 6 0 -1.143200 -1.001800 0.162620 4 6 0 0.259538 -1.443387 -0.201979 5 1 0 -2.452711 0.713800 -0.020714 6 1 0 -0.478878 1.492757 1.240595 7 1 0 -1.260118 -1.014366 1.278200 8 1 0 0.338379 -1.550966 -1.315838 9 6 0 1.294861 -0.448678 0.281860 10 1 0 2.260376 -0.754500 -0.063326 11 1 0 1.287716 -0.430874 1.351688 12 6 0 1.003948 0.944604 -0.237095 13 1 0 1.708896 1.626745 0.190259 14 1 0 1.102745 0.950509 -1.302508 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1449946 4.7286839 2.8096067 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.754097765218 2.618945484604 0.239591215440 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 -2.709544620070 0.739243173356 -0.677625574530 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 -2.160335042807 -1.893128376121 0.307307631003 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 0.490454899017 -2.727606645405 -0.381685148601 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.634951270416 1.348887048472 -0.039144085796 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.904948013077 2.820901870708 2.344384993357 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 H7 Shell 7 S 6 bf 19 - 19 -2.381277919947 -1.916873477967 2.415448694182 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 20 - 20 0.639443752052 -2.930900782859 -2.486572896124 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 C9 Shell 9 SP 6 bf 21 - 24 2.446932639966 -0.847878360017 0.532637309132 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 H10 Shell 10 S 6 bf 25 - 25 4.271492253495 -1.425797500539 -0.119669267336 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 H11 Shell 11 S 6 bf 26 - 26 2.433429652514 -0.814233855509 2.554319254697 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 C12 Shell 12 SP 6 bf 27 - 30 1.897186372466 1.785043407579 -0.448045373942 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 H13 Shell 13 S 6 bf 31 - 31 3.229345917441 3.074103003941 0.359536513908 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 32 - 32 2.083886727812 1.796201589780 -2.461383557901 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 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.2413328489 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.296126306177 A.U. after 19 cycles NFock= 18 Conv=0.50D-08 -V/T= 1.0153 ********************************************************************** 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) Virtual (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 -- -1.08938 -0.94232 -0.90380 -0.76593 -0.72240 Alpha occ. eigenvalues -- -0.67907 -0.57413 -0.54766 -0.52660 -0.50651 Alpha occ. eigenvalues -- -0.49365 -0.45402 -0.44552 -0.42735 -0.33215 Alpha occ. eigenvalues -- -0.29429 Alpha virt. eigenvalues -- -0.03537 -0.03015 0.14370 0.14507 0.15647 Alpha virt. eigenvalues -- 0.15834 0.16641 0.17500 0.19982 0.20218 Alpha virt. eigenvalues -- 0.20917 0.20974 0.21784 0.23019 0.23486 Alpha virt. eigenvalues -- 0.23782 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08938 -0.94232 -0.90380 -0.76593 -0.72240 1 1 C 1S 0.31526 0.21771 -0.40772 0.09293 0.42119 2 1PX 0.07024 -0.18493 -0.08538 -0.24466 -0.01656 3 1PY -0.11676 -0.10112 0.02349 -0.04327 0.02844 4 1PZ -0.01097 0.00543 0.00596 0.05736 0.08482 5 2 C 1S 0.25123 0.51560 -0.09907 0.27827 -0.17098 6 1PX 0.09887 0.02054 -0.04460 -0.09373 0.19911 7 1PY -0.01596 -0.04736 -0.16589 0.17977 0.24168 8 1PZ 0.06311 0.12041 -0.02105 0.06151 -0.02622 9 3 C 1S 0.24446 0.40886 0.28218 -0.29391 -0.27888 10 1PX 0.08745 -0.02004 0.13350 -0.14296 0.21354 11 1PY 0.07574 0.14810 -0.06206 0.13719 -0.12899 12 1PZ -0.01031 -0.00736 -0.00448 0.00682 -0.07939 13 4 C 1S 0.29410 0.03877 0.45683 -0.23276 0.34801 14 1PX 0.01907 -0.17801 -0.00694 0.25123 0.08555 15 1PY 0.13376 -0.00064 0.07177 0.02722 -0.00983 16 1PZ 0.02876 0.00029 0.02616 0.07294 -0.08630 17 5 H 1S 0.07908 0.23447 -0.05159 0.21718 -0.15274 18 6 H 1S 0.13505 0.10543 -0.17804 0.08797 0.24857 19 7 H 1S 0.10617 0.18421 0.11959 -0.11979 -0.19213 20 8 H 1S 0.11750 0.01032 0.18858 -0.14246 0.21469 21 9 C 1S 0.45566 -0.33409 0.26763 0.35193 -0.05386 22 1PX -0.07496 -0.08269 -0.05039 0.16132 -0.16900 23 1PY 0.06687 -0.06050 -0.21574 -0.07836 -0.19927 24 1PZ -0.04176 0.01832 0.00082 0.12950 -0.03792 25 10 H 1S 0.17833 -0.18706 0.13288 0.23696 -0.07500 26 11 H 1S 0.19630 -0.14133 0.12207 0.23813 -0.04915 27 12 C 1S 0.45387 -0.25867 -0.36597 -0.27818 -0.17273 28 1PX -0.04534 -0.13524 0.08584 0.01028 -0.28151 29 1PY -0.09197 0.06283 -0.16358 -0.15992 0.03938 30 1PZ 0.04450 -0.01339 -0.00189 0.11495 0.04688 31 13 H 1S 0.17937 -0.14764 -0.19601 -0.15783 -0.16690 32 14 H 1S 0.18957 -0.11715 -0.16200 -0.19645 -0.12078 6 7 8 9 10 O O O O O Eigenvalues -- -0.67907 -0.57413 -0.54766 -0.52660 -0.50651 1 1 C 1S 0.15270 -0.02323 0.12832 -0.04717 0.11430 2 1PX 0.12235 0.03384 -0.12248 0.00292 0.03385 3 1PY 0.06970 -0.25887 0.07537 0.05998 -0.00545 4 1PZ 0.24364 -0.31451 0.00970 -0.24848 -0.26229 5 2 C 1S -0.30377 0.00511 -0.14109 0.06899 0.08902 6 1PX 0.09300 0.33930 0.03512 -0.25149 0.29175 7 1PY -0.07505 -0.01593 0.17465 0.30926 -0.09957 8 1PZ 0.08710 -0.05337 0.09399 -0.05653 -0.14493 9 3 C 1S 0.23107 -0.01796 0.08772 -0.10185 0.11079 10 1PX 0.01792 0.06282 -0.09484 0.11323 0.01750 11 1PY -0.08925 0.11259 -0.11439 -0.19396 0.01423 12 1PZ 0.25410 0.01613 0.40731 0.16427 -0.22777 13 4 C 1S -0.16266 -0.17633 -0.04226 0.16226 -0.04077 14 1PX -0.13226 0.00608 0.14164 0.05017 -0.14521 15 1PY 0.01257 0.18839 -0.04265 -0.02277 -0.14309 16 1PZ 0.26369 0.19617 0.09814 0.28822 -0.03400 17 5 H 1S -0.19802 -0.23228 -0.04100 0.26631 -0.20922 18 6 H 1S 0.22859 -0.25838 0.09480 -0.18506 -0.13064 19 7 H 1S 0.27205 -0.01601 0.33937 0.06025 -0.10879 20 8 H 1S -0.24909 -0.23660 -0.07146 -0.11049 0.01379 21 9 C 1S 0.06423 0.06999 0.00632 -0.02736 -0.02308 22 1PX -0.02208 -0.21892 0.22815 -0.25659 0.44016 23 1PY 0.05808 0.08435 -0.24861 -0.22529 -0.25130 24 1PZ 0.31093 0.01564 -0.28697 0.32714 0.26498 25 10 H 1S -0.05604 -0.12472 0.26750 -0.21142 0.27835 26 11 H 1S 0.23444 0.03919 -0.19509 0.22120 0.17895 27 12 C 1S -0.08326 0.00339 -0.03633 0.05697 -0.07953 28 1PX -0.07386 -0.31593 -0.01291 -0.01189 -0.06398 29 1PY 0.06522 -0.29336 0.01512 0.27645 0.38299 30 1PZ 0.28960 -0.18717 -0.39278 -0.13370 -0.09477 31 13 H 1S 0.02777 -0.32647 -0.12725 0.11498 0.08362 32 14 H 1S -0.22779 0.10053 0.25359 0.12424 0.02974 11 12 13 14 15 O O O O O Eigenvalues -- -0.49365 -0.45402 -0.44552 -0.42735 -0.33215 1 1 C 1S -0.00661 -0.04269 -0.04115 0.05291 -0.17432 2 1PX 0.42681 -0.22850 -0.12786 0.22555 0.17979 3 1PY 0.08162 0.11484 -0.19328 0.08916 -0.43440 4 1PZ 0.05091 0.29295 -0.18990 -0.07960 0.18137 5 2 C 1S -0.01093 0.01767 0.06884 0.02898 -0.10114 6 1PX -0.17807 0.11318 0.29806 -0.22842 -0.05609 7 1PY -0.38552 -0.18721 0.10821 0.04177 0.03539 8 1PZ 0.00809 0.04612 0.06081 -0.14711 0.56601 9 3 C 1S -0.00818 -0.01436 -0.06358 0.06447 -0.15700 10 1PX -0.30799 0.17693 0.00785 0.23391 0.37498 11 1PY 0.27897 0.19517 0.14673 -0.19076 0.20630 12 1PZ -0.01660 -0.25054 0.19925 -0.18198 0.12216 13 4 C 1S -0.01041 0.00973 0.04522 0.01231 0.00698 14 1PX 0.40046 0.00808 0.24754 -0.22758 -0.15575 15 1PY 0.08143 0.24024 0.11194 0.11444 0.07257 16 1PZ 0.00052 0.31826 0.07894 0.35083 -0.05851 17 5 H 1S 0.03802 -0.11248 -0.15481 0.18037 0.14230 18 6 H 1S 0.01396 0.23670 -0.20053 -0.04910 -0.05668 19 7 H 1S 0.00810 -0.23470 0.10496 -0.14400 -0.06768 20 8 H 1S 0.00787 -0.26793 -0.04211 -0.31265 0.03617 21 9 C 1S 0.01717 -0.00527 -0.02536 0.04697 -0.08454 22 1PX -0.14772 -0.15642 -0.10181 0.14279 0.18069 23 1PY -0.32914 -0.20488 -0.15183 -0.04838 -0.07539 24 1PZ -0.04330 -0.02489 -0.23717 -0.34956 0.07398 25 10 H 1S -0.00967 -0.06354 0.00537 0.23626 0.10525 26 11 H 1S -0.02716 -0.02586 -0.21302 -0.27423 0.01575 27 12 C 1S 0.01487 -0.04319 0.00226 0.01927 0.02662 28 1PX -0.32334 0.32406 0.22471 -0.18707 -0.12498 29 1PY 0.21277 0.09795 0.20921 -0.00759 0.11488 30 1PZ 0.00175 -0.26011 0.37904 0.20116 -0.04235 31 13 H 1S -0.05187 0.11778 0.34797 -0.03183 -0.01265 32 14 H 1S -0.01529 0.19942 -0.28360 -0.17511 0.04301 16 17 18 19 20 O V V V V Eigenvalues -- -0.29429 -0.03537 -0.03015 0.14370 0.14507 1 1 C 1S 0.07526 0.18645 0.08386 -0.11603 0.06816 2 1PX 0.00717 -0.08599 -0.12470 -0.06563 0.61722 3 1PY 0.42267 0.49142 -0.00181 0.00433 0.09284 4 1PZ -0.16274 -0.31679 -0.11331 0.08452 -0.04164 5 2 C 1S -0.03394 -0.12398 -0.21338 0.14654 0.18842 6 1PX -0.07938 -0.00099 -0.02884 0.07104 0.33180 7 1PY 0.04658 -0.12552 0.13778 -0.11344 0.03473 8 1PZ -0.16969 0.52715 0.43022 0.04356 0.12115 9 3 C 1S -0.05614 -0.00005 0.22270 -0.09286 -0.00284 10 1PX 0.31704 0.04189 -0.34618 0.00153 0.09158 11 1PY 0.32599 0.25350 -0.35621 -0.16469 -0.24350 12 1PZ 0.20717 -0.02196 -0.28752 0.07538 -0.00440 13 4 C 1S -0.16231 0.14285 -0.16621 0.09270 -0.03615 14 1PX -0.14001 0.03283 -0.06321 0.09444 0.17326 15 1PY 0.55278 -0.33127 0.43079 0.02045 0.06489 16 1PZ -0.30429 0.16410 -0.19716 0.07762 -0.03447 17 5 H 1S 0.03435 0.01022 0.04164 -0.03617 0.17889 18 6 H 1S -0.01809 -0.16505 -0.10330 0.01108 0.03684 19 7 H 1S 0.11911 -0.10643 -0.11549 -0.01397 0.01018 20 8 H 1S 0.10754 -0.03721 0.00416 -0.00378 -0.01275 21 9 C 1S 0.02678 0.02247 0.09452 0.18565 0.00195 22 1PX 0.02622 0.01720 -0.12402 -0.07428 0.08140 23 1PY 0.06706 0.16302 -0.09353 0.59437 0.03258 24 1PZ 0.01532 -0.01883 -0.04224 -0.18672 -0.01302 25 10 H 1S 0.02427 -0.02758 -0.00796 0.06002 -0.13591 26 11 H 1S 0.04657 -0.02205 0.03265 0.04709 0.03417 27 12 C 1S -0.08259 0.01057 -0.03271 -0.18059 -0.16747 28 1PX -0.00014 0.03155 -0.02589 -0.16651 0.45296 29 1PY 0.09700 -0.08885 0.11114 0.57448 -0.08322 30 1PZ -0.02661 0.02435 -0.01549 -0.18536 -0.13010 31 13 H 1S -0.00453 -0.04392 0.04969 -0.07501 -0.12435 32 14 H 1S -0.02576 -0.04204 -0.02324 -0.04960 -0.06680 21 22 23 24 25 V V V V V Eigenvalues -- 0.15647 0.15834 0.16641 0.17500 0.19982 1 1 C 1S -0.16734 0.17657 -0.25009 -0.09234 -0.37062 2 1PX 0.22161 -0.09799 -0.14852 0.02127 -0.05065 3 1PY 0.08319 -0.21962 0.29936 0.22704 0.05966 4 1PZ 0.17777 -0.13141 0.25934 0.16822 -0.30922 5 2 C 1S -0.07014 -0.20872 0.12839 0.31660 -0.16600 6 1PX 0.06610 -0.19908 0.21348 0.11570 0.36578 7 1PY 0.65947 -0.06985 0.11839 -0.07295 -0.02572 8 1PZ -0.05198 -0.08297 0.06937 0.11595 -0.01635 9 3 C 1S 0.21218 0.11782 0.17648 -0.22747 -0.02434 10 1PX -0.26928 0.00995 0.33196 -0.30411 -0.11033 11 1PY 0.43830 0.01839 -0.17647 -0.16813 0.02280 12 1PZ -0.18491 -0.07527 -0.17758 0.28985 0.02028 13 4 C 1S 0.14964 0.23288 -0.14388 0.19018 0.04016 14 1PX -0.05164 0.42663 0.43452 -0.21381 -0.02554 15 1PY -0.00461 0.32504 -0.03058 0.29533 0.04742 16 1PZ 0.11883 0.20391 -0.11875 0.22214 0.09145 17 5 H 1S -0.07817 0.02600 0.05299 -0.16362 0.41516 18 6 H 1S -0.02785 0.02647 -0.13663 -0.12822 0.51358 19 7 H 1S -0.01788 -0.02176 0.09542 -0.17011 -0.03731 20 8 H 1S -0.00109 0.04674 -0.06443 0.17157 0.06694 21 9 C 1S 0.00323 -0.20018 -0.06235 -0.11899 -0.06186 22 1PX 0.02624 0.42718 0.12326 0.12194 -0.00691 23 1PY 0.13778 0.27289 -0.03676 -0.02512 0.03455 24 1PZ 0.01270 0.23159 0.08050 0.23157 0.11052 25 10 H 1S 0.03082 -0.11897 -0.06471 0.08301 0.11319 26 11 H 1S -0.02921 -0.11225 -0.03689 -0.17534 -0.08583 27 12 C 1S -0.01418 0.00133 0.18022 0.09988 0.03826 28 1PX 0.01613 0.08701 -0.29459 -0.06448 -0.20346 29 1PY 0.10795 -0.03865 -0.01749 -0.09663 -0.07861 30 1PZ -0.00167 0.01426 0.20290 0.17581 -0.05605 31 13 H 1S -0.11200 -0.06618 -0.03589 -0.07508 0.17596 32 14 H 1S 0.03044 0.01419 0.14092 0.14598 -0.09717 26 27 28 29 30 V V V V V Eigenvalues -- 0.20218 0.20917 0.20974 0.21784 0.23019 1 1 C 1S 0.24723 -0.00648 0.06898 0.09274 -0.01752 2 1PX -0.06717 -0.00718 -0.06429 0.09381 -0.01998 3 1PY -0.04581 0.03207 0.05731 0.04341 -0.00464 4 1PZ 0.23921 0.00251 0.24239 0.16136 -0.01171 5 2 C 1S -0.29382 0.02268 -0.08979 0.07827 -0.01483 6 1PX 0.27400 0.03634 0.18733 -0.06777 -0.01201 7 1PY -0.13645 -0.05619 -0.03671 0.06365 0.00895 8 1PZ -0.17698 0.07955 -0.09445 0.02571 0.01954 9 3 C 1S -0.02460 -0.45043 -0.01439 0.02021 -0.06292 10 1PX -0.04193 -0.10134 -0.14207 0.06863 0.06329 11 1PY 0.06845 0.00554 0.04725 -0.02816 0.01431 12 1PZ -0.02117 -0.43495 0.12716 -0.07894 -0.17231 13 4 C 1S -0.04954 0.21661 0.14831 -0.08239 -0.36353 14 1PX -0.05553 -0.12297 -0.07730 0.10121 -0.07751 15 1PY -0.04117 0.09561 0.06913 0.00404 -0.01633 16 1PZ 0.05156 -0.02463 0.02980 0.08165 0.45023 17 5 H 1S 0.50130 -0.00144 0.23027 -0.11529 -0.00537 18 6 H 1S -0.38233 -0.02039 -0.25931 -0.18021 0.01768 19 7 H 1S 0.03962 0.68182 -0.11687 0.06433 0.16977 20 8 H 1S 0.08386 -0.18765 -0.07360 0.13412 0.63989 21 9 C 1S 0.04642 -0.06960 -0.07781 -0.02102 0.20901 22 1PX -0.19482 0.07033 0.30387 -0.13836 0.12667 23 1PY 0.05887 0.01567 -0.04516 0.10993 -0.08979 24 1PZ 0.15504 0.00179 -0.33193 0.25739 -0.13389 25 10 H 1S 0.21474 0.00386 -0.33312 0.23671 -0.29733 26 11 H 1S -0.20047 0.03729 0.40187 -0.22922 -0.02736 27 12 C 1S -0.08993 0.02277 0.01765 -0.10226 0.00762 28 1PX 0.10254 -0.01245 -0.18201 -0.15240 -0.01429 29 1PY 0.09015 -0.02590 -0.12099 -0.23894 0.06661 30 1PZ 0.11312 0.00544 -0.18316 -0.44040 0.01358 31 13 H 1S -0.10086 0.00133 0.25222 0.47659 -0.03044 32 14 H 1S 0.19136 -0.00784 -0.18857 -0.34225 -0.00288 31 32 V V Eigenvalues -- 0.23486 0.23782 1 1 C 1S -0.00913 -0.02217 2 1PX -0.00454 -0.13145 3 1PY -0.01749 0.02426 4 1PZ 0.01458 0.07580 5 2 C 1S -0.00639 -0.01862 6 1PX 0.01909 0.04124 7 1PY -0.00774 -0.02921 8 1PZ -0.01731 -0.02925 9 3 C 1S -0.01614 -0.00404 10 1PX -0.03541 -0.00391 11 1PY 0.03036 -0.00055 12 1PZ 0.05869 0.01830 13 4 C 1S 0.09245 -0.00302 14 1PX -0.11853 -0.02364 15 1PY -0.06969 0.00887 16 1PZ -0.20588 -0.02813 17 5 H 1S 0.01960 0.04621 18 6 H 1S 0.01111 -0.03511 19 7 H 1S -0.01800 -0.00822 20 8 H 1S -0.21775 -0.00021 21 9 C 1S 0.54580 0.00712 22 1PX 0.21988 -0.01082 23 1PY -0.07120 -0.10064 24 1PZ 0.20992 0.10400 25 10 H 1S -0.45362 0.02235 26 11 H 1S -0.49825 -0.07119 27 12 C 1S -0.06720 0.57289 28 1PX -0.07435 0.15847 29 1PY 0.05749 0.15597 30 1PZ -0.06622 -0.23590 31 13 H 1S 0.08592 -0.42745 32 14 H 1S 0.01090 -0.56940 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.19417 2 1PX -0.02755 0.94561 3 1PY 0.15439 -0.02503 1.08156 4 1PZ 0.02149 -0.03358 0.01258 0.97954 5 2 C 1S 0.28219 -0.36078 -0.22035 -0.28029 1.17545 6 1PX 0.32163 -0.29573 -0.37805 -0.19811 -0.03384 7 1PY 0.32357 -0.35850 -0.06568 -0.26414 0.02332 8 1PZ -0.12336 0.02825 -0.67118 0.47295 -0.01202 9 3 C 1S 0.00102 0.01639 0.04474 0.00547 0.29091 10 1PX -0.00755 -0.00738 -0.04525 -0.01388 -0.19025 11 1PY -0.03607 0.02146 -0.08520 0.05158 0.33303 12 1PZ 0.01671 -0.03545 0.00850 -0.07147 -0.29835 13 4 C 1S -0.02725 -0.01103 -0.09097 0.04419 -0.01012 14 1PX -0.00053 -0.01808 -0.03037 0.00341 0.01291 15 1PY 0.01510 0.02697 0.31580 -0.09273 0.02509 16 1PZ -0.02253 -0.01256 -0.13301 0.05352 0.00244 17 5 H 1S -0.03095 0.02173 0.00269 0.03392 0.54707 18 6 H 1S 0.60367 -0.12335 0.26381 0.69399 -0.05096 19 7 H 1S 0.04348 -0.03357 0.08945 -0.08583 -0.05038 20 8 H 1S 0.00607 -0.00264 0.02723 -0.01871 -0.01228 21 9 C 1S -0.00028 0.00337 0.02671 -0.00467 0.01166 22 1PX 0.01199 0.00870 -0.01268 -0.01577 -0.02199 23 1PY -0.01126 -0.02042 -0.04394 0.02936 -0.01467 24 1PZ -0.01486 -0.00342 -0.01370 -0.00734 -0.00151 25 10 H 1S 0.04147 0.05219 -0.00070 -0.02210 -0.00497 26 11 H 1S -0.00210 -0.00894 0.02140 -0.00620 0.00155 27 12 C 1S 0.19994 0.39640 -0.16564 -0.09952 -0.00755 28 1PX -0.43552 -0.61831 0.18555 0.21202 0.01891 29 1PY 0.15046 0.21130 0.16660 -0.12171 0.00533 30 1PZ 0.09495 0.19952 -0.10780 0.05248 0.01952 31 13 H 1S 0.00033 0.01218 0.03509 -0.00536 0.04663 32 14 H 1S 0.01739 -0.00612 0.01351 -0.02219 -0.01995 6 7 8 9 10 6 1PX 1.05795 7 1PY -0.02493 0.92648 8 1PZ 0.00224 0.01997 0.88712 9 3 C 1S 0.09567 -0.48220 -0.05286 1.18209 10 1PX 0.06411 0.28390 0.19288 -0.08738 1.08071 11 1PY 0.15169 -0.38921 0.25960 -0.06309 0.05735 12 1PZ -0.05903 0.37965 0.29105 0.02811 -0.01292 13 4 C 1S -0.00484 0.04422 0.02195 0.26945 0.32103 14 1PX 0.01401 -0.02199 0.00110 -0.41741 -0.60322 15 1PY 0.01007 -0.09368 -0.06634 -0.03322 0.54773 16 1PZ -0.00690 0.04273 0.00960 0.17868 0.07470 17 5 H 1S -0.76014 0.23345 0.18424 -0.03514 0.03505 18 6 H 1S -0.01917 -0.03745 0.14582 0.03368 -0.04081 19 7 H 1S -0.00535 0.03931 0.10226 0.57965 -0.18047 20 8 H 1S 0.00389 0.00572 0.02424 -0.00810 0.00200 21 9 C 1S -0.01337 -0.00950 -0.09530 -0.01478 0.00654 22 1PX 0.00483 0.02447 0.08973 0.03280 -0.00285 23 1PY -0.01718 0.05764 -0.08010 0.02956 -0.01495 24 1PZ 0.00877 -0.00143 0.05135 -0.01353 0.00565 25 10 H 1S 0.00260 -0.00163 0.03804 0.03800 0.05624 26 11 H 1S 0.00051 -0.00785 -0.00544 -0.01322 0.00748 27 12 C 1S -0.00807 -0.00030 0.02918 -0.00638 -0.03554 28 1PX 0.02537 0.02755 -0.02196 0.01240 -0.01154 29 1PY -0.01052 -0.02656 0.02920 -0.02283 0.08987 30 1PZ 0.00028 0.01533 -0.02263 -0.00462 -0.01895 31 13 H 1S 0.04490 0.01934 0.01212 -0.00685 0.02373 32 14 H 1S -0.00484 -0.01797 0.05190 0.00259 -0.00575 11 12 13 14 15 11 1PY 0.92238 12 1PZ 0.02036 1.01966 13 4 C 1S -0.31580 -0.17660 1.17619 14 1PX 0.19737 0.19120 0.04258 0.96218 15 1PY 0.59461 0.16060 -0.10047 -0.06248 0.96629 16 1PZ -0.30334 -0.05177 -0.00022 0.01013 -0.00804 17 5 H 1S 0.01415 0.04063 0.04173 -0.05539 0.00444 18 6 H 1S 0.00607 -0.05970 0.00639 0.00023 -0.01190 19 7 H 1S -0.03540 0.75084 -0.01349 0.01330 0.04379 20 8 H 1S 0.04553 0.00908 0.54020 0.07308 -0.12602 21 9 C 1S 0.02485 0.01336 0.22073 0.28839 0.23893 22 1PX -0.06341 -0.03922 -0.35498 -0.30621 -0.26597 23 1PY -0.08245 -0.01774 -0.37981 -0.39613 -0.01064 24 1PZ 0.00903 -0.00907 -0.14051 -0.17774 -0.18026 25 10 H 1S -0.00938 -0.01374 -0.00356 0.01159 0.00543 26 11 H 1S 0.03536 0.01254 0.01370 0.00002 -0.01337 27 12 C 1S -0.05275 -0.00817 0.00246 0.00413 -0.02094 28 1PX -0.00259 -0.01061 0.00549 0.01330 -0.00223 29 1PY 0.12532 0.04460 0.02894 0.01884 -0.03929 30 1PZ -0.03325 0.00058 0.01403 0.01017 -0.00890 31 13 H 1S 0.03906 0.01217 0.05498 0.04649 -0.01397 32 14 H 1S 0.00316 -0.01177 0.00011 -0.00696 -0.01684 16 17 18 19 20 16 1PZ 1.08554 17 5 H 1S 0.01716 0.87192 18 6 H 1S 0.01065 0.00409 0.82456 19 7 H 1S -0.02433 0.00487 -0.02400 0.84269 20 8 H 1S -0.81029 0.00512 -0.00646 0.06053 0.87128 21 9 C 1S 0.16823 -0.00121 0.01517 0.01451 -0.00738 22 1PX -0.23759 0.00737 -0.02191 -0.01865 0.01346 23 1PY -0.30302 0.00843 0.01972 0.02243 0.03601 24 1PZ -0.00914 -0.00203 -0.00693 -0.00721 0.01128 25 10 H 1S -0.00308 0.01048 -0.00763 -0.00390 -0.00991 26 11 H 1S 0.00418 -0.00302 0.01442 0.01717 0.06289 27 12 C 1S 0.01812 0.03718 -0.00632 -0.00718 -0.00603 28 1PX 0.00881 -0.06159 0.02549 0.00102 -0.00564 29 1PY 0.02945 0.01249 -0.02739 0.00393 0.00125 30 1PZ -0.00072 0.00945 -0.00679 0.00314 -0.00287 31 13 H 1S 0.03969 -0.01443 -0.01128 0.00033 -0.00100 32 14 H 1S 0.00315 0.00886 0.04877 -0.00963 0.01202 21 22 23 24 25 21 9 C 1S 1.07801 22 1PX 0.04085 1.08001 23 1PY 0.00261 -0.04004 0.94522 24 1PZ 0.02002 -0.03181 0.02296 1.12688 25 10 H 1S 0.51671 0.75370 -0.22799 -0.28497 0.86060 26 11 H 1S 0.50856 -0.00812 0.03775 0.84273 0.01874 27 12 C 1S 0.19698 -0.11394 0.37589 -0.15490 -0.00793 28 1PX 0.05991 0.05425 0.11465 -0.04953 0.00670 29 1PY -0.41473 0.19106 -0.55375 0.27459 -0.00021 30 1PZ 0.15030 -0.06348 0.25061 -0.03074 -0.00237 31 13 H 1S -0.01157 0.01475 0.01986 0.00451 -0.00262 32 14 H 1S 0.00555 -0.00705 0.00331 0.00480 -0.00949 26 27 28 29 30 26 11 H 1S 0.86488 27 12 C 1S 0.00163 1.08378 28 1PX -0.00484 0.02699 1.05480 29 1PY -0.00172 0.02435 0.05157 1.00247 30 1PZ -0.01003 -0.01843 0.01212 0.03732 1.14383 31 13 H 1S -0.01147 0.51905 0.55410 0.51215 0.35123 32 14 H 1S 0.06037 0.51273 0.07392 -0.01138 -0.83501 31 32 31 13 H 1S 0.85550 32 14 H 1S 0.02064 0.85063 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.19417 2 1PX 0.00000 0.94561 3 1PY 0.00000 0.00000 1.08156 4 1PZ 0.00000 0.00000 0.00000 0.97954 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.17545 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.05795 7 1PY 0.00000 0.92648 8 1PZ 0.00000 0.00000 0.88712 9 3 C 1S 0.00000 0.00000 0.00000 1.18209 10 1PX 0.00000 0.00000 0.00000 0.00000 1.08071 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.92238 12 1PZ 0.00000 1.01966 13 4 C 1S 0.00000 0.00000 1.17619 14 1PX 0.00000 0.00000 0.00000 0.96218 15 1PY 0.00000 0.00000 0.00000 0.00000 0.96629 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.08554 17 5 H 1S 0.00000 0.87192 18 6 H 1S 0.00000 0.00000 0.82456 19 7 H 1S 0.00000 0.00000 0.00000 0.84269 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.87128 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.07801 22 1PX 0.00000 1.08001 23 1PY 0.00000 0.00000 0.94522 24 1PZ 0.00000 0.00000 0.00000 1.12688 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.86060 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.86488 27 12 C 1S 0.00000 1.08378 28 1PX 0.00000 0.00000 1.05480 29 1PY 0.00000 0.00000 0.00000 1.00247 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.14383 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.85550 32 14 H 1S 0.00000 0.85063 Gross orbital populations: 1 1 1 C 1S 1.19417 2 1PX 0.94561 3 1PY 1.08156 4 1PZ 0.97954 5 2 C 1S 1.17545 6 1PX 1.05795 7 1PY 0.92648 8 1PZ 0.88712 9 3 C 1S 1.18209 10 1PX 1.08071 11 1PY 0.92238 12 1PZ 1.01966 13 4 C 1S 1.17619 14 1PX 0.96218 15 1PY 0.96629 16 1PZ 1.08554 17 5 H 1S 0.87192 18 6 H 1S 0.82456 19 7 H 1S 0.84269 20 8 H 1S 0.87128 21 9 C 1S 1.07801 22 1PX 1.08001 23 1PY 0.94522 24 1PZ 1.12688 25 10 H 1S 0.86060 26 11 H 1S 0.86488 27 12 C 1S 1.08378 28 1PX 1.05480 29 1PY 1.00247 30 1PZ 1.14383 31 13 H 1S 0.85550 32 14 H 1S 0.85063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.200883 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047010 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.204842 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.190201 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871919 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824558 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842694 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871282 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.230117 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860596 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.864885 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.284884 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.855504 0.000000 14 H 0.000000 0.850625 Mulliken charges: 1 1 C -0.200883 2 C -0.047010 3 C -0.204842 4 C -0.190201 5 H 0.128081 6 H 0.175442 7 H 0.157306 8 H 0.128718 9 C -0.230117 10 H 0.139404 11 H 0.135115 12 C -0.284884 13 H 0.144496 14 H 0.149375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025441 2 C 0.081071 3 C -0.047535 4 C -0.061484 9 C 0.044403 12 C 0.008986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6095 Y= 0.9225 Z= 1.0641 Tot= 1.5346 N-N= 1.332413328489D+02 E-N=-2.271733853887D+02 KE=-1.930746088577D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.089383 -1.093726 2 O -0.942323 -0.937873 3 O -0.903801 -0.911430 4 O -0.765927 -0.767211 5 O -0.722400 -0.722194 6 O -0.679067 -0.683396 7 O -0.574127 -0.566147 8 O -0.547657 -0.542549 9 O -0.526601 -0.511466 10 O -0.506512 -0.483357 11 O -0.493654 -0.436604 12 O -0.454024 -0.447541 13 O -0.445521 -0.447551 14 O -0.427346 -0.433393 15 O -0.332153 -0.343613 16 O -0.294287 -0.325680 17 V -0.035371 -0.302895 18 V -0.030150 -0.316288 19 V 0.143698 -0.169895 20 V 0.145070 -0.177020 21 V 0.156468 -0.164400 22 V 0.158345 -0.179453 23 V 0.166412 -0.180759 24 V 0.175004 -0.197310 25 V 0.199824 -0.227702 26 V 0.202176 -0.231059 27 V 0.209165 -0.237078 28 V 0.209743 -0.213358 29 V 0.217841 -0.208750 30 V 0.230192 -0.227295 31 V 0.234863 -0.224620 32 V 0.237818 -0.226636 Total kinetic energy from orbitals=-1.930746088577D+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 -0.017565424 0.117947192 0.036490105 2 6 0.013214934 -0.075898015 0.082286609 3 6 -0.108210036 -0.060783893 -0.021185994 4 6 0.096853187 -0.018702778 -0.074450588 5 1 -0.011482418 0.009803427 -0.016962699 6 1 0.017655639 -0.013250885 -0.039223437 7 1 0.011592918 0.024926651 -0.013605148 8 1 -0.002473085 0.004457366 0.021259341 9 6 -0.004267775 0.046952472 0.044360683 10 1 -0.021965938 -0.001325782 0.002175215 11 1 0.000239635 -0.011708308 0.020202019 12 6 0.044958510 -0.007731960 -0.019829696 13 1 -0.009760105 -0.018927929 -0.001367133 14 1 -0.008790039 0.004242441 -0.020149278 ------------------------------------------------------------------- Cartesian Forces: Max 0.117947192 RMS 0.041403947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090546862 RMS 0.021403984 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00799 0.00815 0.00981 0.02391 0.02625 Eigenvalues --- 0.03703 0.04197 0.04671 0.05107 0.05697 Eigenvalues --- 0.06352 0.07488 0.08420 0.08689 0.09113 Eigenvalues --- 0.09121 0.11834 0.11935 0.12493 0.16667 Eigenvalues --- 0.16872 0.22930 0.29540 0.29575 0.29744 Eigenvalues --- 0.30833 0.30841 0.30842 0.31380 0.31385 Eigenvalues --- 0.31386 0.31476 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 RFO step: Lambda=-1.07531955D-01 EMin= 7.98654242D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.05038711 RMS(Int)= 0.00296386 Iteration 2 RMS(Cart)= 0.00307754 RMS(Int)= 0.00101706 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00101706 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86327 -0.09055 0.00000 -0.14203 -0.14199 2.72128 R2 2.11983 -0.01939 0.00000 -0.02998 -0.02998 2.08986 R3 2.86314 -0.00900 0.00000 -0.00931 -0.00950 2.85364 R4 2.86376 -0.05355 0.00000 -0.08609 -0.08556 2.77820 R5 2.11814 -0.01271 0.00000 -0.01960 -0.01960 2.09854 R6 2.86317 -0.08579 0.00000 -0.13914 -0.13896 2.72421 R7 2.11982 -0.01751 0.00000 -0.02707 -0.02707 2.09275 R8 2.11992 -0.01418 0.00000 -0.02193 -0.02193 2.09799 R9 2.86307 -0.01787 0.00000 -0.02779 -0.02777 2.83530 R10 2.02201 0.02167 0.00000 0.02942 0.02942 2.05142 R11 2.02201 0.02264 0.00000 0.03074 0.03074 2.05274 R12 2.86291 0.03892 0.00000 0.06309 0.06255 2.92546 R13 2.02201 0.02092 0.00000 0.02840 0.02840 2.05041 R14 2.02201 0.02183 0.00000 0.02964 0.02964 2.05165 A1 1.90923 0.00176 0.00000 0.01153 0.00872 1.91795 A2 1.94364 0.00728 0.00000 0.03252 0.03064 1.97428 A3 1.90933 0.01357 0.00000 0.05664 0.05560 1.96493 A4 1.94153 0.01156 0.00000 0.01662 0.01484 1.95637 A5 1.91271 0.00940 0.00000 0.05480 0.05129 1.96400 A6 1.91264 0.01472 0.00000 0.06631 0.06250 1.97514 A7 1.94195 0.01513 0.00000 0.02405 0.02409 1.96605 A8 1.90958 0.00088 0.00000 0.01792 0.01571 1.92530 A9 1.90980 0.01093 0.00000 0.05305 0.05104 1.96084 A10 1.90917 0.00419 0.00000 0.02934 0.02790 1.93706 A11 1.94385 0.01250 0.00000 0.02593 0.02498 1.96883 A12 1.90924 0.00556 0.00000 0.02631 0.02520 1.93444 A13 1.90281 0.01385 0.00000 0.02189 0.02140 1.92421 A14 1.90251 0.01290 0.00000 0.03580 0.03649 1.93899 A15 1.94248 -0.04200 0.00000 -0.09388 -0.09396 1.84852 A16 1.91063 -0.00839 0.00000 -0.01332 -0.01422 1.89642 A17 1.90246 0.00893 0.00000 0.01492 0.01472 1.91718 A18 1.90277 0.01485 0.00000 0.03503 0.03570 1.93846 A19 1.94271 -0.00693 0.00000 -0.00427 -0.00475 1.93796 A20 1.90549 0.00421 0.00000 0.00669 0.00672 1.91221 A21 1.89973 0.00122 0.00000 0.00104 0.00101 1.90074 A22 1.89967 0.00592 0.00000 0.02278 0.02303 1.92270 A23 1.90543 -0.00088 0.00000 -0.01613 -0.01618 1.88925 A24 1.91063 -0.00358 0.00000 -0.01037 -0.01030 1.90033 D1 -1.14823 -0.03932 0.00000 -0.17272 -0.17288 -1.32112 D2 0.96952 -0.00697 0.00000 -0.04176 -0.04082 0.92870 D3 0.96442 -0.01644 0.00000 -0.07302 -0.07313 0.89129 D4 3.08217 0.01592 0.00000 0.05795 0.05893 3.14110 D5 -0.96330 -0.00017 0.00000 0.01978 0.01938 -0.94392 D6 -3.06082 -0.00592 0.00000 -0.01025 -0.01083 -3.07165 D7 1.13762 -0.00479 0.00000 -0.00224 -0.00290 1.13473 D8 1.14929 0.01581 0.00000 0.09311 0.09410 1.24339 D9 -0.94823 0.01006 0.00000 0.06308 0.06389 -0.88434 D10 -3.03297 0.01119 0.00000 0.07109 0.07182 -2.96115 D11 -0.96406 0.00654 0.00000 0.03634 0.03750 -0.92657 D12 1.14832 0.03058 0.00000 0.13023 0.13160 1.27992 D13 -3.08185 -0.02271 0.00000 -0.08790 -0.08868 3.11266 D14 -0.96948 0.00133 0.00000 0.00599 0.00543 -0.96404 D15 -1.14854 0.00094 0.00000 -0.00682 -0.00610 -1.15464 D16 0.96409 0.01879 0.00000 0.06253 0.06410 1.02819 D17 3.02240 -0.01722 0.00000 -0.08013 -0.08115 2.94125 D18 -1.14816 0.00063 0.00000 -0.01078 -0.01094 -1.15910 D19 -3.06170 -0.00757 0.00000 -0.03543 -0.03545 -3.09715 D20 1.13668 -0.01319 0.00000 -0.05334 -0.05405 1.08264 D21 -0.96260 -0.01375 0.00000 -0.06143 -0.06145 -1.02404 D22 -0.94911 0.00948 0.00000 0.03570 0.03623 -0.91289 D23 -3.03392 0.00386 0.00000 0.01778 0.01763 -3.01629 D24 1.14999 0.00329 0.00000 0.00970 0.01023 1.16022 D25 0.96137 -0.00264 0.00000 0.00304 0.00262 0.96399 D26 3.06232 0.00213 0.00000 0.02353 0.02327 3.08559 D27 -1.13619 0.00078 0.00000 0.01497 0.01465 -1.12154 D28 3.06067 -0.00590 0.00000 -0.01883 -0.01894 3.04174 D29 -1.12156 -0.00114 0.00000 0.00167 0.00171 -1.11985 D30 0.96312 -0.00249 0.00000 -0.00689 -0.00691 0.95621 D31 -1.13776 -0.00203 0.00000 -0.00549 -0.00528 -1.14303 D32 0.96320 0.00273 0.00000 0.01501 0.01537 0.97857 D33 3.04787 0.00138 0.00000 0.00645 0.00675 3.05462 Item Value Threshold Converged? Maximum Force 0.090547 0.000450 NO RMS Force 0.021404 0.000300 NO Maximum Displacement 0.154199 0.001800 NO RMS Displacement 0.051472 0.001200 NO Predicted change in Energy=-5.783736D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.779234 -1.665682 -0.158033 2 6 0 -3.235066 -0.333327 -0.108727 3 6 0 -3.822877 0.464151 0.977493 4 6 0 -5.263835 0.479556 0.937671 5 1 0 -2.124596 -0.327185 -0.103613 6 1 0 -3.348475 -2.278389 0.655641 7 1 0 -3.432301 0.126341 1.957159 8 1 0 -5.630965 1.009418 0.033774 9 6 0 -5.862920 -0.892790 1.031993 10 1 0 -6.944178 -0.836960 0.953138 11 1 0 -5.607321 -1.366998 1.975268 12 6 0 -5.289110 -1.689579 -0.164852 13 1 0 -5.636342 -2.716993 -0.131093 14 1 0 -5.644064 -1.228707 -1.081540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440041 0.000000 3 C 2.414024 1.470159 0.000000 4 C 2.829602 2.423145 1.441590 0.000000 5 H 2.128935 1.110499 2.163137 3.404398 0.000000 6 H 1.105906 2.092937 2.801816 3.369629 2.425190 7 H 2.793876 2.125578 1.107435 2.125708 2.482450 8 H 3.259119 2.750201 2.111185 1.110211 3.754998 9 C 2.520966 2.918880 2.450721 1.500378 3.947731 10 H 3.455192 3.890850 3.381716 2.134715 4.960340 11 H 2.825259 3.322515 2.744614 2.145776 4.187163 12 C 1.510080 2.462044 2.844880 2.433380 3.445870 13 H 2.134205 3.383561 3.825872 3.391009 4.247858 14 H 2.126360 2.747970 3.228329 2.672069 3.762412 6 7 8 9 10 6 H 0.000000 7 H 2.735635 0.000000 8 H 4.050451 3.051780 0.000000 9 C 2.895507 2.793290 2.160703 0.000000 10 H 3.885267 3.777471 2.445173 1.085566 0.000000 11 H 2.770277 2.638390 3.068764 1.086266 1.764335 12 C 2.187686 3.353839 2.727801 1.548086 2.171661 13 H 2.458792 4.159704 3.730061 2.175276 2.533874 14 H 3.064206 3.995215 2.500660 2.151224 2.446156 11 12 13 14 11 H 0.000000 12 C 2.187563 0.000000 13 H 2.502017 1.085030 0.000000 14 H 3.060156 1.085685 1.765901 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.553463 1.298353 0.113853 2 6 0 -1.446443 0.248022 -0.302213 3 6 0 -0.990536 -1.075544 0.146886 4 6 0 0.371345 -1.352879 -0.235929 5 1 0 -2.504060 0.458891 -0.037281 6 1 0 -0.694666 1.507755 1.190533 7 1 0 -1.153053 -1.188811 1.236459 8 1 0 0.465343 -1.435304 -1.339079 9 6 0 1.344494 -0.349347 0.309081 10 1 0 2.348134 -0.571241 -0.040092 11 1 0 1.345209 -0.355414 1.395330 12 6 0 0.889009 1.024799 -0.239395 13 1 0 1.516982 1.813999 0.160734 14 1 0 0.989681 1.009695 -1.320298 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3701469 4.8175117 2.9029113 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.2236428190 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998747 -0.003526 -0.000835 -0.049907 Ang= -5.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.238028630919 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 1.0122 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 -0.023611739 0.078007328 0.032476935 2 6 0.031979463 -0.049142022 0.045840017 3 6 -0.074359457 -0.033420175 -0.002273680 4 6 0.057179376 -0.012204761 -0.056420849 5 1 -0.005935335 0.008803612 -0.012074974 6 1 0.014027352 -0.018188355 -0.034455389 7 1 0.012374835 0.018610910 -0.006323342 8 1 -0.005756886 0.006008765 0.013187228 9 6 -0.007479264 0.028416236 0.030305672 10 1 -0.011623656 -0.002710057 0.001289180 11 1 -0.000109752 -0.007506388 0.008488267 12 6 0.026347561 -0.008995675 -0.008218871 13 1 -0.007027204 -0.008799120 0.000076933 14 1 -0.006005293 0.001119702 -0.011897125 ------------------------------------------------------------------- Cartesian Forces: Max 0.078007328 RMS 0.027795231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043822222 RMS 0.012490350 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.81D-02 DEPred=-5.78D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-01 DXNew= 5.0454D-01 1.3240D+00 Trust test= 1.00D+00 RLast= 4.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00777 0.00825 0.00915 0.02069 0.02317 Eigenvalues --- 0.03342 0.03982 0.04407 0.05071 0.05756 Eigenvalues --- 0.06438 0.07447 0.08260 0.08706 0.08991 Eigenvalues --- 0.09122 0.12162 0.12401 0.12576 0.16265 Eigenvalues --- 0.16670 0.22707 0.28820 0.29595 0.30017 Eigenvalues --- 0.30493 0.30841 0.31340 0.31372 0.31382 Eigenvalues --- 0.31471 0.35901 0.37037 0.37230 0.37230 Eigenvalues --- 0.37703 RFO step: Lambda=-3.08497422D-02 EMin= 7.76905702D-03 Quartic linear search produced a step of 1.28630. Iteration 1 RMS(Cart)= 0.08893053 RMS(Int)= 0.04920552 Iteration 2 RMS(Cart)= 0.04595853 RMS(Int)= 0.00860560 Iteration 3 RMS(Cart)= 0.00341360 RMS(Int)= 0.00795120 Iteration 4 RMS(Cart)= 0.00000921 RMS(Int)= 0.00795119 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00795119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72128 -0.04382 -0.18264 0.06045 -0.12025 2.60103 R2 2.08986 -0.00981 -0.03856 0.00878 -0.02978 2.06008 R3 2.85364 -0.00218 -0.01222 0.02164 0.00969 2.86333 R4 2.77820 -0.01853 -0.11005 0.07827 -0.02915 2.74905 R5 2.09854 -0.00594 -0.02521 0.00862 -0.01659 2.08194 R6 2.72421 -0.04258 -0.17875 0.04173 -0.13761 2.58660 R7 2.09275 -0.00691 -0.03482 0.01956 -0.01526 2.07749 R8 2.09799 -0.00597 -0.02821 0.01364 -0.01457 2.08342 R9 2.83530 -0.00507 -0.03572 0.02576 -0.01098 2.82432 R10 2.05142 0.01134 0.03784 -0.00588 0.03196 2.08338 R11 2.05274 0.01062 0.03954 -0.01242 0.02712 2.07986 R12 2.92546 0.02025 0.08046 -0.01612 0.06145 2.98691 R13 2.05041 0.01058 0.03654 -0.00756 0.02897 2.07938 R14 2.05165 0.01248 0.03813 -0.00056 0.03757 2.08921 A1 1.91795 0.00383 0.01121 0.08338 0.06833 1.98628 A2 1.97428 0.00659 0.03941 0.06003 0.08455 2.05883 A3 1.96493 0.00757 0.07152 0.02916 0.08021 2.04514 A4 1.95637 0.00214 0.01909 -0.00543 -0.00720 1.94917 A5 1.96400 0.01036 0.06598 0.09639 0.13400 2.09800 A6 1.97514 0.01162 0.08040 0.07342 0.12370 2.09884 A7 1.96605 0.00800 0.03099 0.00497 0.03277 1.99881 A8 1.92530 0.00056 0.02021 0.01392 0.01962 1.94491 A9 1.96084 0.00930 0.06565 0.05968 0.11561 2.07645 A10 1.93706 0.00510 0.03588 0.06764 0.09650 2.03356 A11 1.96883 0.00845 0.03213 0.00936 0.03413 2.00296 A12 1.93444 0.00249 0.03241 0.00416 0.02666 1.96110 A13 1.92421 0.00941 0.02752 0.02545 0.04824 1.97245 A14 1.93899 0.01009 0.04693 0.03962 0.08925 2.02825 A15 1.84852 -0.02675 -0.12086 -0.04174 -0.16780 1.68072 A16 1.89642 -0.00537 -0.01829 0.00483 -0.01879 1.87763 A17 1.91718 0.00426 0.01893 -0.02020 0.00067 1.91785 A18 1.93846 0.00841 0.04591 -0.00885 0.04340 1.98186 A19 1.93796 -0.00074 -0.00611 0.03328 0.02570 1.96366 A20 1.91221 0.00221 0.00865 0.01055 0.01709 1.92930 A21 1.90074 0.00072 0.00130 0.00462 0.00691 1.90765 A22 1.92270 0.00312 0.02963 0.00260 0.03292 1.95563 A23 1.88925 -0.00342 -0.02081 -0.04277 -0.06485 1.82441 A24 1.90033 -0.00201 -0.01326 -0.00964 -0.02243 1.87790 D1 -1.32112 -0.03341 -0.22238 -0.32143 -0.54576 -1.86687 D2 0.92870 -0.00666 -0.05251 -0.14222 -0.19184 0.73686 D3 0.89129 -0.01517 -0.09407 -0.16935 -0.26104 0.63025 D4 3.14110 0.01159 0.07581 0.00986 0.09288 -3.04920 D5 -0.94392 0.00034 0.02492 0.07490 0.09968 -0.84424 D6 -3.07165 -0.00458 -0.01394 0.04261 0.02651 -3.04514 D7 1.13473 -0.00387 -0.00373 0.04534 0.03953 1.17426 D8 1.24339 0.01708 0.12104 0.26067 0.38792 1.63131 D9 -0.88434 0.01216 0.08218 0.22838 0.31475 -0.56959 D10 -2.96115 0.01287 0.09239 0.23111 0.32777 -2.63338 D11 -0.92657 0.00827 0.04823 0.12199 0.17332 -0.75325 D12 1.27992 0.02720 0.16928 0.21608 0.38734 1.66726 D13 3.11266 -0.01796 -0.11406 -0.07012 -0.18616 2.92650 D14 -0.96404 0.00097 0.00699 0.02398 0.02786 -0.93618 D15 -1.15464 0.00118 -0.00785 -0.02567 -0.03249 -1.18714 D16 1.02819 0.01494 0.08246 0.03996 0.12855 1.15674 D17 2.94125 -0.01344 -0.10438 -0.09630 -0.20797 2.73328 D18 -1.15910 0.00032 -0.01407 -0.03067 -0.04693 -1.20603 D19 -3.09715 -0.00612 -0.04560 -0.05223 -0.09487 3.09117 D20 1.08264 -0.01224 -0.06952 -0.10121 -0.17469 0.90795 D21 -1.02404 -0.01154 -0.07904 -0.08692 -0.16520 -1.18925 D22 -0.91289 0.00903 0.04660 0.04780 0.09743 -0.81546 D23 -3.01629 0.00291 0.02268 -0.00118 0.01761 -2.99868 D24 1.16022 0.00361 0.01316 0.01311 0.02709 1.18731 D25 0.96399 -0.00128 0.00337 0.01853 0.02090 0.98489 D26 3.08559 0.00312 0.02993 0.05581 0.08592 -3.11167 D27 -1.12154 0.00044 0.01884 0.01989 0.03838 -1.08316 D28 3.04174 -0.00316 -0.02436 0.01425 -0.01011 3.03163 D29 -1.11985 0.00124 0.00220 0.05153 0.05491 -1.06494 D30 0.95621 -0.00144 -0.00889 0.01561 0.00737 0.96358 D31 -1.14303 -0.00168 -0.00679 0.00135 -0.00482 -1.14785 D32 0.97857 0.00272 0.01977 0.03863 0.06020 1.03877 D33 3.05462 0.00004 0.00869 0.00271 0.01266 3.06729 Item Value Threshold Converged? Maximum Force 0.043822 0.000450 NO RMS Force 0.012490 0.000300 NO Maximum Displacement 0.611303 0.001800 NO RMS Displacement 0.130723 0.001200 NO Predicted change in Energy=-7.403566D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.773074 -1.623406 -0.139382 2 6 0 -3.155811 -0.406040 0.038097 3 6 0 -3.879634 0.430892 0.982490 4 6 0 -5.238697 0.426576 0.819816 5 1 0 -2.061190 -0.321029 -0.053337 6 1 0 -3.249407 -2.455179 0.332154 7 1 0 -3.464442 0.343865 1.996705 8 1 0 -5.626010 0.898583 -0.098172 9 6 0 -5.899542 -0.882504 1.108463 10 1 0 -6.997467 -0.840342 1.017688 11 1 0 -5.663733 -1.342244 2.080260 12 6 0 -5.287732 -1.660988 -0.123593 13 1 0 -5.648762 -2.699069 -0.176889 14 1 0 -5.675784 -1.126262 -1.010021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376406 0.000000 3 C 2.343095 1.454735 0.000000 4 C 2.696394 2.375447 1.368770 0.000000 5 H 2.152704 1.101718 2.223750 3.379033 0.000000 6 H 1.090146 2.072246 3.024819 3.535477 2.472864 7 H 2.920322 2.119849 1.099359 2.130701 2.571745 8 H 3.129776 2.796872 2.106275 1.102499 3.767945 9 C 2.574474 2.983414 2.412655 1.494565 4.049442 10 H 3.514074 3.988301 3.367218 2.176582 5.077757 11 H 2.929242 3.366984 2.744471 2.213165 4.309691 12 C 1.515207 2.479139 2.753566 2.291365 3.494425 13 H 2.162559 3.393966 3.777648 3.306241 4.305927 14 H 2.150691 2.822683 3.101771 2.439397 3.824780 6 7 8 9 10 6 H 0.000000 7 H 3.263682 0.000000 8 H 4.132933 3.060816 0.000000 9 C 3.177920 2.867519 2.168653 0.000000 10 H 4.138310 3.852673 2.479899 1.102478 0.000000 11 H 3.181740 2.772512 3.125427 1.100617 1.777586 12 C 2.234550 3.440856 2.581953 1.580604 2.213409 13 H 2.464855 4.330729 3.598585 2.239403 2.588607 14 H 3.074860 4.011448 2.221248 2.144169 2.437253 11 12 13 14 11 H 0.000000 12 C 2.258306 0.000000 13 H 2.633614 1.100361 0.000000 14 H 3.097843 1.105564 1.780046 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.702902 1.189079 0.072014 2 6 0 -1.502556 0.096241 -0.174468 3 6 0 -0.814639 -1.150817 0.121960 4 6 0 0.481730 -1.202144 -0.314303 5 1 0 -2.595037 0.170062 -0.052745 6 1 0 -0.986252 1.749647 0.963021 7 1 0 -1.050395 -1.508907 1.134274 8 1 0 0.633078 -1.224578 -1.406134 9 6 0 1.410296 -0.251087 0.369058 10 1 0 2.455135 -0.351672 0.031935 11 1 0 1.411819 -0.279242 1.469314 12 6 0 0.777378 1.068432 -0.228098 13 1 0 1.313331 1.970406 0.103551 14 1 0 0.922471 0.976061 -1.320200 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6871772 4.7208536 2.9455789 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.6135532615 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998569 -0.004274 0.000172 -0.053309 Ang= -6.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.172626938810 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 1.0088 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 -0.017831106 0.021016324 0.028154426 2 6 0.025777154 -0.006825602 0.009967254 3 6 -0.002509859 -0.010220756 0.012243338 4 6 -0.006008429 -0.002453445 -0.024931645 5 1 -0.007548763 0.003863735 -0.002047826 6 1 0.003143108 -0.011614442 -0.028235783 7 1 0.004578211 0.007484991 -0.003531166 8 1 -0.002593658 0.003820826 0.005271702 9 6 -0.007736193 0.013708508 0.010881324 10 1 -0.000521885 -0.001712879 0.001614825 11 1 0.001738361 0.000056110 -0.002373558 12 6 0.012044426 -0.012844679 -0.003072250 13 1 -0.002259192 0.000753514 0.003044792 14 1 -0.000272173 -0.005032205 -0.006985431 ------------------------------------------------------------------- Cartesian Forces: Max 0.028235783 RMS 0.011162287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014785274 RMS 0.004659652 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.54D-02 DEPred=-7.40D-02 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 1.15D+00 DXNew= 8.4853D-01 3.4489D+00 Trust test= 8.83D-01 RLast= 1.15D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00709 0.00828 0.00890 0.01533 0.01616 Eigenvalues --- 0.02161 0.03545 0.03736 0.05757 0.05880 Eigenvalues --- 0.06516 0.06785 0.07469 0.09305 0.10019 Eigenvalues --- 0.10852 0.12443 0.13460 0.14099 0.15986 Eigenvalues --- 0.16945 0.22378 0.28774 0.29701 0.29786 Eigenvalues --- 0.30229 0.30843 0.31366 0.31382 0.31393 Eigenvalues --- 0.31625 0.36473 0.36829 0.37230 0.37230 Eigenvalues --- 0.38715 RFO step: Lambda=-2.25382420D-02 EMin= 7.08717172D-03 Quartic linear search produced a step of 0.55106. Iteration 1 RMS(Cart)= 0.07003073 RMS(Int)= 0.06541026 Iteration 2 RMS(Cart)= 0.04048229 RMS(Int)= 0.01375124 Iteration 3 RMS(Cart)= 0.00852853 RMS(Int)= 0.00815997 Iteration 4 RMS(Cart)= 0.00016356 RMS(Int)= 0.00815724 Iteration 5 RMS(Cart)= 0.00000098 RMS(Int)= 0.00815724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60103 0.00281 -0.06627 0.08160 0.01945 2.62048 R2 2.06008 -0.00184 -0.01641 0.00818 -0.00823 2.05184 R3 2.86333 -0.00387 0.00534 -0.01694 -0.00962 2.85370 R4 2.74905 0.00138 -0.01606 0.01971 0.00547 2.75452 R5 2.08194 -0.00703 -0.00914 -0.02023 -0.02937 2.05257 R6 2.58660 0.01101 -0.07583 0.11668 0.03878 2.62538 R7 2.07749 -0.00212 -0.00841 -0.00040 -0.00881 2.06867 R8 2.08342 -0.00184 -0.00803 0.00027 -0.00776 2.07567 R9 2.82432 0.00054 -0.00605 0.00125 -0.00830 2.81602 R10 2.08338 0.00032 0.01761 -0.01546 0.00216 2.08554 R11 2.07986 -0.00175 0.01494 -0.02034 -0.00540 2.07447 R12 2.98691 0.00962 0.03386 0.01195 0.04378 3.03068 R13 2.07938 -0.00012 0.01596 -0.01548 0.00048 2.07986 R14 2.08921 0.00326 0.02070 -0.00789 0.01281 2.10202 A1 1.98628 0.00222 0.03766 0.06603 0.07013 2.05641 A2 2.05883 0.00551 0.04659 0.02765 0.05613 2.11496 A3 2.04514 -0.00090 0.04420 0.01244 0.02232 2.06746 A4 1.94917 -0.00287 -0.00397 0.00733 -0.00999 1.93918 A5 2.09800 0.00518 0.07384 0.01558 0.06385 2.16185 A6 2.09884 0.00202 0.06817 -0.00172 0.04088 2.13972 A7 1.99881 -0.00057 0.01806 -0.02218 -0.00846 1.99035 A8 1.94491 0.00038 0.01081 0.02135 0.02102 1.96593 A9 2.07645 0.00514 0.06371 0.01987 0.07829 2.15475 A10 2.03356 0.00312 0.05318 0.01651 0.06504 2.09860 A11 2.00296 -0.00171 0.01881 -0.04183 -0.02737 1.97559 A12 1.96110 0.00246 0.01469 0.03218 0.03947 2.00057 A13 1.97245 0.00136 0.02659 0.00545 0.03018 2.00263 A14 2.02825 0.00142 0.04918 -0.05123 0.00053 2.02878 A15 1.68072 -0.00329 -0.09247 0.06231 -0.03731 1.64341 A16 1.87763 -0.00053 -0.01035 0.01116 -0.00237 1.87526 A17 1.91785 0.00113 0.00037 0.00939 0.01284 1.93069 A18 1.98186 -0.00019 0.02392 -0.03305 -0.00533 1.97653 A19 1.96366 0.00059 0.01416 0.00464 0.01873 1.98239 A20 1.92930 0.00023 0.00942 0.00989 0.01645 1.94576 A21 1.90765 -0.00072 0.00381 -0.02916 -0.02422 1.88343 A22 1.95563 0.00191 0.01814 0.00019 0.01756 1.97319 A23 1.82441 -0.00080 -0.03573 0.02711 -0.00927 1.81513 A24 1.87790 -0.00146 -0.01236 -0.01422 -0.02606 1.85184 D1 -1.86687 -0.01321 -0.30075 -0.19111 -0.49684 -2.36372 D2 0.73686 -0.00507 -0.10571 -0.15421 -0.26182 0.47504 D3 0.63025 -0.00365 -0.14385 -0.03136 -0.17280 0.45744 D4 -3.04920 0.00450 0.05118 0.00554 0.06222 -2.98699 D5 -0.84424 0.00365 0.05493 0.10330 0.15965 -0.68459 D6 -3.04514 0.00048 0.01461 0.09171 0.10688 -2.93825 D7 1.17426 0.00256 0.02178 0.12109 0.14376 1.31801 D8 1.63131 0.01479 0.21377 0.28821 0.50330 2.13461 D9 -0.56959 0.01161 0.17345 0.27663 0.45053 -0.11906 D10 -2.63338 0.01370 0.18062 0.30601 0.48740 -2.14598 D11 -0.75325 0.00182 0.09551 -0.02150 0.07137 -0.68188 D12 1.66726 0.00966 0.21345 0.00918 0.21916 1.88641 D13 2.92650 -0.00742 -0.10259 -0.06443 -0.16844 2.75806 D14 -0.93618 0.00041 0.01535 -0.03376 -0.02065 -0.95683 D15 -1.18714 0.00052 -0.01791 -0.00299 -0.02013 -1.20727 D16 1.15674 0.00601 0.07084 0.01888 0.09268 1.24942 D17 2.73328 -0.00561 -0.11461 -0.03485 -0.15539 2.57788 D18 -1.20603 -0.00012 -0.02586 -0.01298 -0.04258 -1.24861 D19 3.09117 -0.00287 -0.05228 -0.03659 -0.08556 3.00561 D20 0.90795 -0.00459 -0.09627 -0.01293 -0.11062 0.79733 D21 -1.18925 -0.00287 -0.09104 0.00809 -0.08153 -1.27078 D22 -0.81546 0.00279 0.05369 -0.02090 0.03449 -0.78097 D23 -2.99868 0.00107 0.00970 0.00276 0.00944 -2.98925 D24 1.18731 0.00279 0.01493 0.02377 0.03852 1.22583 D25 0.98489 -0.00049 0.01152 -0.04627 -0.03357 0.95132 D26 -3.11167 0.00181 0.04735 -0.02920 0.01947 -3.09221 D27 -1.08316 0.00056 0.02115 -0.03025 -0.00836 -1.09151 D28 3.03163 -0.00015 -0.00557 -0.00841 -0.01371 3.01792 D29 -1.06494 0.00215 0.03026 0.00865 0.03934 -1.02560 D30 0.96358 0.00089 0.00406 0.00760 0.01151 0.97509 D31 -1.14785 -0.00014 -0.00266 -0.00970 -0.01115 -1.15900 D32 1.03877 0.00216 0.03317 0.00736 0.04189 1.08066 D33 3.06729 0.00090 0.00698 0.00631 0.01407 3.08135 Item Value Threshold Converged? Maximum Force 0.014785 0.000450 NO RMS Force 0.004660 0.000300 NO Maximum Displacement 0.755847 0.001800 NO RMS Displacement 0.112968 0.001200 NO Predicted change in Energy=-2.947411D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.776150 -1.620514 -0.116925 2 6 0 -3.101524 -0.442107 0.164454 3 6 0 -3.888820 0.417277 1.039840 4 6 0 -5.248488 0.422191 0.754526 5 1 0 -2.034342 -0.305263 0.015551 6 1 0 -3.215937 -2.549325 -0.067824 7 1 0 -3.485246 0.466397 2.056242 8 1 0 -5.617977 0.885362 -0.170364 9 6 0 -5.931164 -0.848600 1.128240 10 1 0 -7.030939 -0.825649 1.039118 11 1 0 -5.689676 -1.256272 2.118474 12 6 0 -5.284263 -1.686808 -0.076335 13 1 0 -5.643358 -2.726291 -0.119720 14 1 0 -5.673400 -1.187543 -0.991000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386700 0.000000 3 C 2.345932 1.457627 0.000000 4 C 2.664555 2.388441 1.389289 0.000000 5 H 2.186626 1.086175 2.238374 3.377278 0.000000 6 H 1.085789 2.123066 3.237347 3.692889 2.537505 7 H 3.026959 2.133421 1.094695 2.192131 2.620115 8 H 3.110402 2.864754 2.161870 1.098395 3.780819 9 C 2.605835 3.016784 2.404460 1.490174 4.088828 10 H 3.544277 4.043816 3.379021 2.194363 5.126839 11 H 2.965007 3.343589 2.684641 2.207315 4.322981 12 C 1.510115 2.524204 2.760486 2.267044 3.532576 13 H 2.170073 3.429165 3.782196 3.291378 4.347951 14 H 2.133314 2.916384 3.143960 2.412189 3.877410 6 7 8 9 10 6 H 0.000000 7 H 3.698481 0.000000 8 H 4.192539 3.111567 0.000000 9 C 3.419867 2.927955 2.188854 0.000000 10 H 4.330198 3.908435 2.527225 1.103619 0.000000 11 H 3.545598 2.798387 3.135365 1.097760 1.774664 12 C 2.240977 3.524293 2.595431 1.603769 2.244261 13 H 2.434416 4.425553 3.612097 2.272875 2.623114 14 H 2.957335 4.099905 2.230123 2.161597 2.468858 11 12 13 14 11 H 0.000000 12 C 2.273084 0.000000 13 H 2.678174 1.100617 0.000000 14 H 3.110276 1.112342 1.768552 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.729898 1.165612 0.052486 2 6 0 -1.533181 0.045332 -0.097998 3 6 0 -0.774985 -1.178621 0.129503 4 6 0 0.515041 -1.149180 -0.385367 5 1 0 -2.618902 0.072540 -0.082365 6 1 0 -1.127623 2.001974 0.619277 7 1 0 -1.037123 -1.667420 1.073281 8 1 0 0.677286 -1.151986 -1.471709 9 6 0 1.430884 -0.254302 0.376894 10 1 0 2.490946 -0.313419 0.075646 11 1 0 1.394303 -0.340309 1.470668 12 6 0 0.761334 1.094580 -0.174736 13 1 0 1.267308 2.004338 0.182600 14 1 0 0.938633 1.053757 -1.272098 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6615348 4.6474343 2.8964690 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.0620806597 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.007231 0.002504 -0.012406 Ang= -1.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.145626877013 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0074 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 0.006488316 0.022831487 0.020249543 2 6 -0.008266965 -0.013845647 -0.003572698 3 6 -0.008631609 -0.006539552 0.004056490 4 6 0.012636091 -0.001282535 -0.006138128 5 1 -0.003583761 -0.000475699 0.001602353 6 1 -0.002336561 -0.000443387 -0.016242882 7 1 -0.003279574 0.002342465 -0.003078410 8 1 0.002520831 0.000242181 0.004444961 9 6 -0.003587191 0.007993350 -0.001848966 10 1 0.001969107 -0.001266859 0.000067922 11 1 0.002066870 -0.000907601 -0.001541134 12 6 0.005519859 -0.004948475 0.000026427 13 1 -0.001085847 0.001609120 0.005871904 14 1 -0.000429566 -0.005308848 -0.003897383 ------------------------------------------------------------------- Cartesian Forces: Max 0.022831487 RMS 0.007147862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018942757 RMS 0.003761324 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.70D-02 DEPred=-2.95D-02 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.14D+00 DXNew= 1.4270D+00 3.4068D+00 Trust test= 9.16D-01 RLast= 1.14D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00590 0.00694 0.00861 0.00983 0.01589 Eigenvalues --- 0.01894 0.02941 0.03465 0.05876 0.05927 Eigenvalues --- 0.06276 0.06586 0.07686 0.09513 0.10815 Eigenvalues --- 0.12147 0.12999 0.14638 0.15437 0.16015 Eigenvalues --- 0.17114 0.22104 0.28369 0.29643 0.29714 Eigenvalues --- 0.30592 0.31034 0.31374 0.31381 0.31425 Eigenvalues --- 0.31603 0.36810 0.37131 0.37230 0.37263 Eigenvalues --- 0.42406 RFO step: Lambda=-1.60038620D-02 EMin= 5.89520782D-03 Quartic linear search produced a step of 0.74888. Iteration 1 RMS(Cart)= 0.08622880 RMS(Int)= 0.07812911 Iteration 2 RMS(Cart)= 0.03878227 RMS(Int)= 0.02470476 Iteration 3 RMS(Cart)= 0.01698791 RMS(Int)= 0.00712372 Iteration 4 RMS(Cart)= 0.00059011 RMS(Int)= 0.00708947 Iteration 5 RMS(Cart)= 0.00000412 RMS(Int)= 0.00708947 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00708947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62048 -0.01894 0.01457 -0.09675 -0.07726 2.54322 R2 2.05184 -0.00156 -0.00617 -0.00621 -0.01238 2.03947 R3 2.85370 -0.00533 -0.00721 -0.01200 -0.01629 2.83741 R4 2.75452 -0.00264 0.00409 -0.01541 -0.01040 2.74412 R5 2.05257 -0.00380 -0.02200 -0.00923 -0.03122 2.02135 R6 2.62538 -0.01336 0.02904 -0.08730 -0.06024 2.56514 R7 2.06867 -0.00396 -0.00660 -0.01496 -0.02156 2.04711 R8 2.07567 -0.00449 -0.00581 -0.01820 -0.02401 2.05166 R9 2.81602 -0.00248 -0.00621 -0.00939 -0.02073 2.79530 R10 2.08554 -0.00199 0.00161 -0.00618 -0.00457 2.08097 R11 2.07447 -0.00060 -0.00404 0.00053 -0.00352 2.07095 R12 3.03068 -0.00186 0.03278 -0.01246 0.01904 3.04973 R13 2.07986 -0.00140 0.00036 -0.00376 -0.00339 2.07647 R14 2.10202 0.00097 0.00959 0.00319 0.01279 2.11481 A1 2.05641 0.00191 0.05252 0.02392 0.04384 2.10025 A2 2.11496 0.00271 0.04203 0.02062 0.04095 2.15591 A3 2.06746 -0.00355 0.01671 -0.02454 -0.04044 2.02702 A4 1.93918 0.00133 -0.00748 -0.00591 -0.01498 1.92421 A5 2.16185 -0.00097 0.04782 -0.01818 0.01894 2.18079 A6 2.13972 -0.00042 0.03062 -0.01295 0.00877 2.14849 A7 1.99035 -0.00090 -0.00634 -0.02506 -0.04128 1.94907 A8 1.96593 0.00299 0.01574 0.04164 0.05471 2.02064 A9 2.15475 -0.00061 0.05863 -0.01511 0.04415 2.19890 A10 2.09860 0.00021 0.04871 -0.00479 0.04125 2.13985 A11 1.97559 -0.00229 -0.02050 -0.02464 -0.04874 1.92686 A12 2.00057 0.00293 0.02956 0.03033 0.05776 2.05833 A13 2.00263 0.00241 0.02260 0.04130 0.06530 2.06793 A14 2.02878 -0.00141 0.00040 -0.03044 -0.02888 1.99989 A15 1.64341 -0.00020 -0.02794 0.02359 -0.01212 1.63130 A16 1.87526 0.00064 -0.00177 0.00532 0.00233 1.87759 A17 1.93069 -0.00087 0.00961 -0.00753 0.00622 1.93691 A18 1.97653 -0.00078 -0.00399 -0.03294 -0.03798 1.93855 A19 1.98239 -0.00230 0.01403 0.00613 0.01708 1.99947 A20 1.94576 0.00316 0.01232 0.02092 0.03346 1.97922 A21 1.88343 -0.00074 -0.01814 -0.00563 -0.02257 1.86086 A22 1.97319 -0.00089 0.01315 -0.03618 -0.02435 1.94884 A23 1.81513 0.00149 -0.00694 0.01788 0.01316 1.82830 A24 1.85184 -0.00080 -0.01951 -0.00282 -0.02247 1.82937 D1 -2.36372 -0.00367 -0.37208 -0.04866 -0.43190 -2.79562 D2 0.47504 -0.00391 -0.19607 -0.17907 -0.38284 0.09219 D3 0.45744 -0.00059 -0.12941 0.01698 -0.11219 0.34525 D4 -2.98699 -0.00083 0.04659 -0.11344 -0.06314 -3.05012 D5 -0.68459 0.00298 0.11956 0.09686 0.21937 -0.46522 D6 -2.93825 0.00340 0.08004 0.12342 0.20778 -2.73047 D7 1.31801 0.00306 0.10766 0.11862 0.23053 1.54854 D8 2.13461 0.00706 0.37691 0.17159 0.54107 2.67568 D9 -0.11906 0.00749 0.33739 0.19815 0.52949 0.41043 D10 -2.14598 0.00715 0.36500 0.19335 0.55223 -1.59375 D11 -0.68188 -0.00300 0.05345 -0.11805 -0.06828 -0.75016 D12 1.88641 -0.00104 0.16412 -0.12106 0.04056 1.92698 D13 2.75806 -0.00264 -0.12614 0.01152 -0.11844 2.63962 D14 -0.95683 -0.00069 -0.01547 0.00850 -0.00959 -0.96643 D15 -1.20727 0.00036 -0.01507 0.08441 0.07103 -1.13624 D16 1.24942 0.00264 0.06941 0.09699 0.16636 1.41578 D17 2.57788 -0.00315 -0.11637 0.06739 -0.05064 2.52725 D18 -1.24861 -0.00087 -0.03189 0.07998 0.04469 -1.20392 D19 3.00561 -0.00073 -0.06408 -0.00527 -0.06596 2.93964 D20 0.79733 -0.00263 -0.08284 -0.02388 -0.10503 0.69230 D21 -1.27078 -0.00111 -0.06106 0.01112 -0.04536 -1.31614 D22 -0.78097 0.00046 0.02583 -0.00623 0.02024 -0.76073 D23 -2.98925 -0.00145 0.00707 -0.02485 -0.01883 -3.00807 D24 1.22583 0.00007 0.02885 0.01015 0.04084 1.26667 D25 0.95132 -0.00319 -0.02514 -0.10865 -0.13231 0.81901 D26 -3.09221 -0.00157 0.01458 -0.10609 -0.09180 3.09918 D27 -1.09151 -0.00207 -0.00626 -0.11600 -0.12205 -1.21356 D28 3.01792 -0.00086 -0.01026 -0.05410 -0.06370 2.95423 D29 -1.02560 0.00075 0.02946 -0.05155 -0.02319 -1.04880 D30 0.97509 0.00026 0.00862 -0.06146 -0.05344 0.92165 D31 -1.15900 -0.00120 -0.00835 -0.07549 -0.08210 -1.24109 D32 1.08066 0.00041 0.03137 -0.07293 -0.04159 1.03907 D33 3.08135 -0.00009 0.01054 -0.08284 -0.07183 3.00952 Item Value Threshold Converged? Maximum Force 0.018943 0.000450 NO RMS Force 0.003761 0.000300 NO Maximum Displacement 0.794817 0.001800 NO RMS Displacement 0.132938 0.001200 NO Predicted change in Energy=-1.531079D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.772506 -1.578485 -0.113725 2 6 0 -3.106356 -0.460401 0.228838 3 6 0 -3.918054 0.357377 1.112607 4 6 0 -5.207533 0.420782 0.693329 5 1 0 -2.057464 -0.304703 0.088334 6 1 0 -3.238251 -2.438095 -0.488423 7 1 0 -3.578710 0.420973 2.139400 8 1 0 -5.496359 0.892153 -0.241076 9 6 0 -5.947720 -0.787567 1.117675 10 1 0 -7.044591 -0.792775 1.020253 11 1 0 -5.703290 -1.141471 2.125643 12 6 0 -5.263385 -1.721135 -0.006885 13 1 0 -5.597215 -2.764858 0.074393 14 1 0 -5.689849 -1.358940 -0.976085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345815 0.000000 3 C 2.296223 1.452124 0.000000 4 C 2.589924 2.325334 1.357413 0.000000 5 H 2.145861 1.069653 2.224698 3.288660 0.000000 6 H 1.079238 2.107874 3.292430 3.667122 2.505647 7 H 3.018603 2.156429 1.083283 2.178115 2.654744 8 H 3.015285 2.786097 2.146972 1.085690 3.656087 9 C 2.621727 2.995066 2.330336 1.479207 4.052998 10 H 3.551026 4.030695 3.332658 2.225844 5.096874 11 H 2.988926 3.287217 2.541625 2.176680 4.259443 12 C 1.501493 2.509539 2.717240 2.254158 3.506177 13 H 2.184589 3.396874 3.694025 3.268522 4.310730 14 H 2.113781 2.988921 3.232281 2.487365 3.929202 6 7 8 9 10 6 H 0.000000 7 H 3.898158 0.000000 8 H 4.031226 3.092904 0.000000 9 C 3.555983 2.848982 2.207122 0.000000 10 H 4.412641 3.839011 2.612844 1.101201 0.000000 11 H 3.819815 2.637283 3.127268 1.095898 1.772727 12 C 2.201607 3.468905 2.634084 1.613847 2.256005 13 H 2.447089 4.299783 3.671978 2.262957 2.622720 14 H 2.722631 4.163081 2.375942 2.185588 2.478151 11 12 13 14 11 H 0.000000 12 C 2.253265 0.000000 13 H 2.618065 1.098820 0.000000 14 H 3.109371 1.119109 1.757467 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.782158 1.104334 0.043380 2 6 0 -1.517600 -0.018497 -0.054560 3 6 0 -0.684718 -1.186197 0.172263 4 6 0 0.508707 -1.082396 -0.466118 5 1 0 -2.586665 -0.053313 -0.047858 6 1 0 -1.260225 2.055152 0.222694 7 1 0 -0.868676 -1.724057 1.094418 8 1 0 0.592989 -1.056161 -1.548214 9 6 0 1.444553 -0.251209 0.322155 10 1 0 2.506344 -0.235583 0.030608 11 1 0 1.400943 -0.417182 1.404534 12 6 0 0.713793 1.129485 -0.083032 13 1 0 1.178936 1.994391 0.409903 14 1 0 0.940895 1.263640 -1.170613 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7850253 4.7470674 2.9599704 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.8493679128 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 -0.013348 -0.005579 -0.018749 Ang= -2.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.132786435291 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 1.0068 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 -0.002984435 -0.012188273 -0.007305909 2 6 0.011430148 0.009784350 0.003090816 3 6 0.021102731 0.010660909 0.012074535 4 6 -0.017627153 0.008949461 -0.002044490 5 1 0.005872159 0.001844014 -0.001133383 6 1 0.000196083 -0.004167425 -0.004989075 7 1 -0.002551785 -0.001375972 0.001784571 8 1 0.000112068 -0.000731168 -0.001358964 9 6 -0.006121316 -0.007408710 -0.007023306 10 1 0.002841620 0.001558431 -0.001213885 11 1 -0.000264432 -0.002160563 0.002356485 12 6 -0.013135772 -0.001077889 -0.000269666 13 1 0.001657562 0.000280284 0.005649379 14 1 -0.000527479 -0.003967449 0.000382890 ------------------------------------------------------------------- Cartesian Forces: Max 0.021102731 RMS 0.006953293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025282609 RMS 0.005040988 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.28D-02 DEPred=-1.53D-02 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 1.25D+00 DXNew= 2.4000D+00 3.7406D+00 Trust test= 8.39D-01 RLast= 1.25D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00511 0.00668 0.00818 0.00845 0.01295 Eigenvalues --- 0.01523 0.03222 0.03575 0.05722 0.05887 Eigenvalues --- 0.06225 0.06498 0.07914 0.09679 0.11259 Eigenvalues --- 0.12587 0.13381 0.14985 0.15877 0.15974 Eigenvalues --- 0.17455 0.22067 0.28591 0.29508 0.29790 Eigenvalues --- 0.30687 0.31013 0.31365 0.31379 0.31587 Eigenvalues --- 0.31640 0.36830 0.37221 0.37230 0.37506 Eigenvalues --- 0.56356 RFO step: Lambda=-8.24581764D-03 EMin= 5.11312878D-03 Quartic linear search produced a step of 0.06220. Iteration 1 RMS(Cart)= 0.06810561 RMS(Int)= 0.00284668 Iteration 2 RMS(Cart)= 0.00311559 RMS(Int)= 0.00077096 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00077095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54322 0.02528 -0.00481 0.05190 0.04721 2.59043 R2 2.03947 0.00515 -0.00077 0.01426 0.01349 2.05296 R3 2.83741 0.01074 -0.00101 0.02784 0.02625 2.86366 R4 2.74412 0.01161 -0.00065 0.02003 0.02001 2.76413 R5 2.02135 0.00618 -0.00194 0.01738 0.01544 2.03679 R6 2.56514 0.02339 -0.00375 0.04385 0.04083 2.60597 R7 2.04711 0.00081 -0.00134 -0.00180 -0.00314 2.04397 R8 2.05166 0.00082 -0.00149 -0.00182 -0.00331 2.04835 R9 2.79530 0.00964 -0.00129 0.02049 0.01902 2.81432 R10 2.08097 -0.00273 -0.00028 -0.00934 -0.00963 2.07134 R11 2.07095 0.00281 -0.00022 0.00678 0.00656 2.07751 R12 3.04973 -0.00212 0.00118 -0.01349 -0.01287 3.03686 R13 2.07647 -0.00035 -0.00021 -0.00271 -0.00292 2.07355 R14 2.11481 -0.00141 0.00080 -0.00615 -0.00535 2.10946 A1 2.10025 0.00217 0.00273 0.01060 0.01328 2.11353 A2 2.15591 0.00046 0.00255 0.01048 0.01020 2.16611 A3 2.02702 -0.00263 -0.00252 -0.02108 -0.02360 2.00342 A4 1.92421 -0.00170 -0.00093 0.02328 0.02040 1.94461 A5 2.18079 0.00143 0.00118 -0.00248 -0.00251 2.17828 A6 2.14849 0.00014 0.00055 0.00041 -0.00003 2.14846 A7 1.94907 -0.00358 -0.00257 -0.02160 -0.02509 1.92398 A8 2.02064 0.00293 0.00340 0.02581 0.02897 2.04961 A9 2.19890 -0.00090 0.00275 -0.02257 -0.01950 2.17940 A10 2.13985 -0.00031 0.00257 -0.01638 -0.01400 2.12585 A11 1.92686 0.00124 -0.00303 0.00595 0.00267 1.92953 A12 2.05833 -0.00156 0.00359 0.00211 0.00570 2.06403 A13 2.06793 -0.00112 0.00406 -0.00633 -0.00191 2.06603 A14 1.99989 -0.00182 -0.00180 -0.01981 -0.02135 1.97854 A15 1.63130 0.00541 -0.00075 0.04892 0.04653 1.67782 A16 1.87759 0.00122 0.00014 0.00262 0.00231 1.87990 A17 1.93691 -0.00188 0.00039 -0.00459 -0.00362 1.93329 A18 1.93855 -0.00175 -0.00236 -0.01803 -0.02015 1.91840 A19 1.99947 0.00167 0.00106 0.00607 0.00404 2.00352 A20 1.97922 0.00007 0.00208 -0.00172 0.00151 1.98074 A21 1.86086 -0.00063 -0.00140 0.00158 0.00055 1.86140 A22 1.94884 -0.00171 -0.00151 -0.02580 -0.02666 1.92218 A23 1.82830 -0.00012 0.00082 0.01606 0.01798 1.84628 A24 1.82937 0.00069 -0.00140 0.00757 0.00596 1.83534 D1 -2.79562 0.00107 -0.02686 -0.08411 -0.11222 -2.90784 D2 0.09219 0.00053 -0.02381 0.00523 -0.01937 0.07282 D3 0.34525 0.00051 -0.00698 -0.08640 -0.09404 0.25121 D4 -3.05012 -0.00003 -0.00393 0.00294 -0.00119 -3.05131 D5 -0.46522 0.00264 0.01364 0.14096 0.15432 -0.31090 D6 -2.73047 0.00348 0.01292 0.17426 0.18750 -2.54297 D7 1.54854 0.00300 0.01434 0.16503 0.17912 1.72766 D8 2.67568 0.00211 0.03366 0.13877 0.17148 2.84716 D9 0.41043 0.00295 0.03293 0.17207 0.20467 0.61510 D10 -1.59375 0.00246 0.03435 0.16283 0.19629 -1.39746 D11 -0.75016 0.00098 -0.00425 0.02593 0.02182 -0.72834 D12 1.92698 -0.00223 0.00252 -0.01544 -0.01305 1.91392 D13 2.63962 0.00128 -0.00737 -0.06085 -0.06866 2.57096 D14 -0.96643 -0.00193 -0.00060 -0.10222 -0.10354 -1.06997 D15 -1.13624 -0.00129 0.00442 -0.00395 0.00092 -1.13531 D16 1.41578 -0.00283 0.01035 -0.01619 -0.00566 1.41012 D17 2.52725 0.00120 -0.00315 0.02694 0.02354 2.55079 D18 -1.20392 -0.00034 0.00278 0.01470 0.01695 -1.18696 D19 2.93964 -0.00031 -0.00410 -0.00273 -0.00630 2.93334 D20 0.69230 0.00091 -0.00653 0.02080 0.01427 0.70657 D21 -1.31614 0.00052 -0.00282 0.02074 0.01889 -1.29725 D22 -0.76073 -0.00136 0.00126 -0.02142 -0.02004 -0.78077 D23 -3.00807 -0.00014 -0.00117 0.00211 0.00053 -3.00754 D24 1.26667 -0.00053 0.00254 0.00205 0.00515 1.27183 D25 0.81901 -0.00170 -0.00823 -0.08899 -0.09782 0.72120 D26 3.09918 -0.00168 -0.00571 -0.11023 -0.11668 2.98250 D27 -1.21356 -0.00172 -0.00759 -0.10439 -0.11242 -1.32598 D28 2.95423 -0.00088 -0.00396 -0.07343 -0.07755 2.87668 D29 -1.04880 -0.00086 -0.00144 -0.09467 -0.09641 -1.14521 D30 0.92165 -0.00090 -0.00332 -0.08882 -0.09215 0.82950 D31 -1.24109 -0.00174 -0.00511 -0.08507 -0.09002 -1.33111 D32 1.03907 -0.00173 -0.00259 -0.10632 -0.10888 0.93018 D33 3.00952 -0.00177 -0.00447 -0.10047 -0.10462 2.90489 Item Value Threshold Converged? Maximum Force 0.025283 0.000450 NO RMS Force 0.005041 0.000300 NO Maximum Displacement 0.288361 0.001800 NO RMS Displacement 0.067880 0.001200 NO Predicted change in Energy=-5.432792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.776009 -1.569510 -0.150075 2 6 0 -3.088795 -0.456746 0.260499 3 6 0 -3.895311 0.367228 1.160570 4 6 0 -5.193184 0.445471 0.701124 5 1 0 -2.040807 -0.279912 0.081188 6 1 0 -3.266779 -2.394058 -0.641017 7 1 0 -3.605078 0.398266 2.202064 8 1 0 -5.439106 0.931757 -0.235877 9 6 0 -5.958144 -0.773270 1.085105 10 1 0 -7.047357 -0.764726 0.962664 11 1 0 -5.738894 -1.122519 2.104205 12 6 0 -5.271647 -1.752234 0.011363 13 1 0 -5.566955 -2.791211 0.204570 14 1 0 -5.733218 -1.495681 -0.972103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370795 0.000000 3 C 2.341575 1.462712 0.000000 4 C 2.606352 2.331652 1.379017 0.000000 5 H 2.174275 1.077822 2.241214 3.293627 0.000000 6 H 1.086379 2.144199 3.356407 3.684468 2.548372 7 H 3.071468 2.183407 1.081622 2.185665 2.721210 8 H 3.004928 2.774580 2.156865 1.083939 3.621755 9 C 2.630851 3.002220 2.358328 1.489273 4.073914 10 H 3.547898 4.032134 3.354979 2.229560 5.106622 11 H 3.022332 3.296291 2.551194 2.173714 4.298655 12 C 1.515382 2.550529 2.776166 2.304741 3.551187 13 H 2.196773 3.405016 3.699198 3.295812 4.330769 14 H 2.124111 3.097042 3.375889 2.619045 4.027582 6 7 8 9 10 6 H 0.000000 7 H 3.999329 0.000000 8 H 3.993018 3.097068 0.000000 9 C 3.584675 2.856048 2.218448 0.000000 10 H 4.418064 3.839004 2.626980 1.096107 0.000000 11 H 3.906969 2.622124 3.128244 1.099368 1.772910 12 C 2.203868 3.493032 2.700551 1.607038 2.243500 13 H 2.482651 4.244020 3.751110 2.236169 2.621629 14 H 2.645756 4.265132 2.553622 2.191933 2.450424 11 12 13 14 11 H 0.000000 12 C 2.234916 0.000000 13 H 2.534306 1.097273 0.000000 14 H 3.098863 1.116276 1.758010 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.714002 1.163178 0.014655 2 6 0 -1.526100 0.059857 -0.032864 3 6 0 -0.769119 -1.170765 0.195341 4 6 0 0.431395 -1.124791 -0.481669 5 1 0 -2.602758 0.089691 -0.073093 6 1 0 -1.130784 2.164171 0.081917 7 1 0 -0.932579 -1.690341 1.129808 8 1 0 0.476001 -1.099582 -1.564396 9 6 0 1.433448 -0.332581 0.283986 10 1 0 2.482435 -0.375747 -0.030998 11 1 0 1.401488 -0.519254 1.366918 12 6 0 0.799290 1.107557 -0.042227 13 1 0 1.288398 1.881404 0.562706 14 1 0 1.088324 1.334926 -1.096189 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6202078 4.7067065 2.8963794 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.1220212190 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999548 -0.003217 -0.001600 0.029849 Ang= -3.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.128088741403 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 1.0065 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 0.004581696 0.011866166 0.003202310 2 6 -0.006602607 -0.007413008 -0.004968439 3 6 0.000795975 -0.002313753 0.000111849 4 6 0.002515667 -0.002748792 0.001421729 5 1 0.000381396 -0.000590768 0.000677479 6 1 -0.000248105 0.000702397 -0.000642663 7 1 -0.001041935 -0.001173944 0.000026039 8 1 -0.000423965 -0.001297508 -0.000951686 9 6 0.001579952 -0.001879431 -0.005128228 10 1 0.000617725 0.002272965 -0.001337966 11 1 -0.001255606 -0.001442005 0.002050047 12 6 -0.004035872 0.006780254 0.000385659 13 1 0.003117715 -0.000939789 0.003877866 14 1 0.000017964 -0.001822783 0.001276005 ------------------------------------------------------------------- Cartesian Forces: Max 0.011866166 RMS 0.003326911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012929492 RMS 0.002065226 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.70D-03 DEPred=-5.43D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 5.87D-01 DXNew= 4.0363D+00 1.7616D+00 Trust test= 8.65D-01 RLast= 5.87D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00638 0.00785 0.00824 0.01345 Eigenvalues --- 0.01604 0.03228 0.03678 0.05559 0.05840 Eigenvalues --- 0.06460 0.06868 0.07772 0.09706 0.11377 Eigenvalues --- 0.12583 0.13494 0.15312 0.15812 0.16101 Eigenvalues --- 0.18019 0.22049 0.28422 0.29162 0.29824 Eigenvalues --- 0.30420 0.30820 0.31366 0.31401 0.31517 Eigenvalues --- 0.32018 0.36775 0.37181 0.37233 0.37385 Eigenvalues --- 0.68340 RFO step: Lambda=-4.14063599D-03 EMin= 4.56172413D-03 Quartic linear search produced a step of 0.22792. Iteration 1 RMS(Cart)= 0.07906885 RMS(Int)= 0.00345370 Iteration 2 RMS(Cart)= 0.00399408 RMS(Int)= 0.00109167 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00109167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59043 -0.01293 0.01076 -0.03371 -0.02295 2.56748 R2 2.05296 -0.00036 0.00308 -0.00094 0.00213 2.05509 R3 2.86366 -0.00051 0.00598 0.01006 0.01545 2.87911 R4 2.76413 -0.00223 0.00456 -0.01010 -0.00466 2.75947 R5 2.03679 0.00016 0.00352 0.00109 0.00461 2.04140 R6 2.60597 -0.00127 0.00931 0.00093 0.01000 2.61596 R7 2.04397 -0.00029 -0.00072 -0.00174 -0.00245 2.04152 R8 2.04835 0.00034 -0.00075 0.00080 0.00004 2.04839 R9 2.81432 -0.00316 0.00434 -0.00814 -0.00299 2.81133 R10 2.07134 -0.00045 -0.00219 0.00042 -0.00177 2.06957 R11 2.07751 0.00211 0.00149 0.00911 0.01061 2.08811 R12 3.03686 -0.00673 -0.00293 -0.00989 -0.01362 3.02324 R13 2.07355 0.00073 -0.00067 0.00443 0.00376 2.07731 R14 2.10946 -0.00155 -0.00122 -0.00165 -0.00287 2.10659 A1 2.11353 -0.00099 0.00303 -0.00746 -0.00297 2.11056 A2 2.16611 0.00186 0.00232 0.01828 0.01716 2.18327 A3 2.00342 -0.00086 -0.00538 -0.01029 -0.01418 1.98925 A4 1.94461 -0.00115 0.00465 -0.02267 -0.02024 1.92437 A5 2.17828 0.00033 -0.00057 0.01032 0.01053 2.18881 A6 2.14846 0.00068 -0.00001 0.00967 0.01011 2.15857 A7 1.92398 -0.00076 -0.00572 -0.02214 -0.02917 1.89481 A8 2.04961 0.00139 0.00660 0.01080 0.01788 2.06749 A9 2.17940 -0.00047 -0.00444 0.00938 0.00509 2.18449 A10 2.12585 0.00013 -0.00319 0.00632 0.00290 2.12875 A11 1.92953 0.00032 0.00061 0.00080 0.00085 1.93038 A12 2.06403 -0.00039 0.00130 -0.00911 -0.00753 2.05650 A13 2.06603 0.00049 -0.00043 -0.00622 -0.00638 2.05965 A14 1.97854 0.00034 -0.00487 0.00696 0.00330 1.98184 A15 1.67782 -0.00259 0.01060 -0.01351 -0.00572 1.67211 A16 1.87990 -0.00035 0.00053 -0.00018 -0.00017 1.87973 A17 1.93329 0.00145 -0.00082 0.00725 0.00801 1.94130 A18 1.91840 0.00064 -0.00459 0.00601 0.00150 1.91990 A19 2.00352 0.00133 0.00092 0.02428 0.02072 2.02423 A20 1.98074 -0.00112 0.00035 -0.02355 -0.02207 1.95867 A21 1.86140 -0.00069 0.00012 -0.00055 0.00086 1.86227 A22 1.92218 -0.00062 -0.00608 -0.01101 -0.01494 1.90723 A23 1.84628 0.00015 0.00410 0.00119 0.00566 1.85195 A24 1.83534 0.00104 0.00136 0.01106 0.01197 1.84730 D1 -2.90784 0.00045 -0.02558 -0.01478 -0.03927 -2.94711 D2 0.07282 -0.00042 -0.00442 -0.03237 -0.03601 0.03681 D3 0.25121 0.00007 -0.02143 -0.05343 -0.07383 0.17738 D4 -3.05131 -0.00080 -0.00027 -0.07102 -0.07058 -3.12189 D5 -0.31090 0.00053 0.03517 0.13254 0.16860 -0.14230 D6 -2.54297 0.00124 0.04274 0.14792 0.19161 -2.35136 D7 1.72766 0.00100 0.04083 0.14746 0.18836 1.91602 D8 2.84716 0.00018 0.03908 0.09609 0.13607 2.98324 D9 0.61510 0.00089 0.04665 0.11146 0.15908 0.77418 D10 -1.39746 0.00065 0.04474 0.11100 0.15583 -1.24163 D11 -0.72834 -0.00070 0.00497 -0.03776 -0.03169 -0.76003 D12 1.91392 -0.00061 -0.00298 -0.03885 -0.04175 1.87217 D13 2.57096 0.00019 -0.01565 -0.02066 -0.03499 2.53596 D14 -1.06997 0.00028 -0.02360 -0.02175 -0.04506 -1.11502 D15 -1.13531 0.00199 0.00021 0.08789 0.08814 -1.04718 D16 1.41012 0.00195 -0.00129 0.08127 0.07929 1.48941 D17 2.55079 0.00125 0.00537 0.08967 0.09565 2.64644 D18 -1.18696 0.00121 0.00386 0.08305 0.08680 -1.10016 D19 2.93334 0.00021 -0.00144 0.01856 0.01838 2.95172 D20 0.70657 -0.00009 0.00325 0.01775 0.02143 0.72800 D21 -1.29725 0.00043 0.00431 0.01581 0.02170 -1.27555 D22 -0.78077 0.00036 -0.00457 0.01796 0.01378 -0.76699 D23 -3.00754 0.00006 0.00012 0.01714 0.01682 -2.99072 D24 1.27183 0.00058 0.00117 0.01521 0.01709 1.28892 D25 0.72120 -0.00129 -0.02229 -0.10821 -0.13000 0.59120 D26 2.98250 -0.00227 -0.02659 -0.13020 -0.15665 2.82584 D27 -1.32598 -0.00127 -0.02562 -0.12184 -0.14683 -1.47281 D28 2.87668 -0.00155 -0.01767 -0.11962 -0.13724 2.73944 D29 -1.14521 -0.00253 -0.02197 -0.14161 -0.16389 -1.30910 D30 0.82950 -0.00153 -0.02100 -0.13324 -0.15407 0.67543 D31 -1.33111 -0.00067 -0.02052 -0.11152 -0.13145 -1.46257 D32 0.93018 -0.00165 -0.02482 -0.13350 -0.15811 0.77208 D33 2.90489 -0.00065 -0.02385 -0.12514 -0.14829 2.75661 Item Value Threshold Converged? Maximum Force 0.012929 0.000450 NO RMS Force 0.002065 0.000300 NO Maximum Displacement 0.282288 0.001800 NO RMS Displacement 0.079091 0.001200 NO Predicted change in Energy=-2.714304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.781190 -1.515235 -0.195623 2 6 0 -3.080088 -0.441183 0.252487 3 6 0 -3.883501 0.328146 1.198522 4 6 0 -5.168421 0.440852 0.695943 5 1 0 -2.031671 -0.257000 0.068459 6 1 0 -3.293444 -2.303154 -0.764798 7 1 0 -3.627272 0.283471 2.247069 8 1 0 -5.372596 0.917585 -0.255902 9 6 0 -5.981188 -0.749251 1.065113 10 1 0 -7.061403 -0.708971 0.889312 11 1 0 -5.822439 -1.086953 2.105179 12 6 0 -5.265847 -1.755622 0.047778 13 1 0 -5.474748 -2.790514 0.353950 14 1 0 -5.777477 -1.619315 -0.933211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358652 0.000000 3 C 2.313473 1.460247 0.000000 4 C 2.558432 2.309930 1.384307 0.000000 5 H 2.171109 1.080263 2.246934 3.274131 0.000000 6 H 1.087508 2.132446 3.335646 3.630272 2.544236 7 H 3.037397 2.191550 1.080325 2.192236 2.753978 8 H 2.907718 2.712988 2.163375 1.083961 3.556212 9 C 2.648806 3.028473 2.361963 1.487689 4.102964 10 H 3.547808 4.040808 3.357124 2.223256 5.116277 11 H 3.105449 3.371940 2.565933 2.178961 4.382576 12 C 1.523560 2.558749 2.752667 2.292183 3.564574 13 H 2.190092 3.356196 3.601583 3.263819 4.284271 14 H 2.130734 3.173292 3.453119 2.696179 4.109782 6 7 8 9 10 6 H 0.000000 7 H 3.984146 0.000000 8 H 3.867171 3.116588 0.000000 9 C 3.603770 2.829214 2.212195 0.000000 10 H 4.413051 3.823833 2.609458 1.095169 0.000000 11 H 4.013942 2.591708 3.129735 1.104981 1.776580 12 C 2.202373 3.417558 2.692518 1.599832 2.242248 13 H 2.499441 4.055422 3.759303 2.220132 2.671499 14 H 2.581941 4.284642 2.656791 2.189020 2.408066 11 12 13 14 11 H 0.000000 12 C 2.233788 0.000000 13 H 2.467754 1.099265 0.000000 14 H 3.085003 1.114758 1.766390 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.735249 1.133942 -0.018444 2 6 0 -1.535635 0.036120 -0.028635 3 6 0 -0.748761 -1.165737 0.233453 4 6 0 0.420888 -1.096181 -0.503697 5 1 0 -2.615160 0.048888 -0.066472 6 1 0 -1.159816 2.135144 -0.015041 7 1 0 -0.850634 -1.648312 1.194621 8 1 0 0.414295 -1.028827 -1.585544 9 6 0 1.459462 -0.327512 0.233685 10 1 0 2.484906 -0.349357 -0.150217 11 1 0 1.499609 -0.562325 1.312681 12 6 0 0.787802 1.107243 0.010498 13 1 0 1.202356 1.819172 0.738293 14 1 0 1.133405 1.458366 -0.989480 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7380746 4.6528696 2.9136159 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.2626395133 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.006448 -0.004758 -0.006092 Ang= -1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.125319667865 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0064 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 -0.000624435 -0.001950311 0.000757596 2 6 0.001839083 -0.000934429 -0.000760317 3 6 -0.009187622 0.002610132 -0.002236864 4 6 0.009017542 -0.001241241 0.006900033 5 1 -0.001034591 0.000033434 -0.000145734 6 1 -0.000706793 0.000190921 -0.001048556 7 1 -0.000489511 0.000436387 -0.000580516 8 1 -0.000479016 0.000413772 0.000044318 9 6 0.003657173 -0.002220787 -0.002247066 10 1 0.000214399 0.001736408 -0.001193412 11 1 -0.001721182 -0.000162221 -0.000456699 12 6 -0.003918279 0.003159049 -0.002603016 13 1 0.003066460 -0.000686972 0.002101089 14 1 0.000366771 -0.001384140 0.001469144 ------------------------------------------------------------------- Cartesian Forces: Max 0.009187622 RMS 0.002768188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009175605 RMS 0.001395511 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.77D-03 DEPred=-2.71D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-01 DXNew= 4.0363D+00 1.9502D+00 Trust test= 1.02D+00 RLast= 6.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00316 0.00634 0.00768 0.00876 0.01376 Eigenvalues --- 0.01642 0.03118 0.04155 0.05531 0.05777 Eigenvalues --- 0.06408 0.06951 0.07741 0.09880 0.11446 Eigenvalues --- 0.12592 0.13388 0.15270 0.15818 0.16134 Eigenvalues --- 0.18476 0.22030 0.28082 0.29291 0.30436 Eigenvalues --- 0.30611 0.31311 0.31376 0.31473 0.31712 Eigenvalues --- 0.36450 0.36939 0.37209 0.37374 0.38313 Eigenvalues --- 0.66152 RFO step: Lambda=-2.31607939D-03 EMin= 3.16244058D-03 Quartic linear search produced a step of 0.53349. Iteration 1 RMS(Cart)= 0.08401035 RMS(Int)= 0.00447481 Iteration 2 RMS(Cart)= 0.00448908 RMS(Int)= 0.00119908 Iteration 3 RMS(Cart)= 0.00001269 RMS(Int)= 0.00119898 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56748 0.00088 -0.01224 0.00770 -0.00416 2.56332 R2 2.05509 0.00009 0.00114 0.00233 0.00346 2.05856 R3 2.87911 -0.00180 0.00824 -0.00452 0.00332 2.88244 R4 2.75947 0.00255 -0.00249 0.01474 0.01322 2.77269 R5 2.04140 -0.00097 0.00246 -0.00239 0.00007 2.04147 R6 2.61596 -0.00918 0.00533 -0.03365 -0.02861 2.58736 R7 2.04152 -0.00070 -0.00131 -0.00258 -0.00389 2.03763 R8 2.04839 0.00023 0.00002 0.00149 0.00152 2.04991 R9 2.81133 -0.00080 -0.00160 0.00237 0.00107 2.81240 R10 2.06957 0.00004 -0.00095 -0.00144 -0.00238 2.06719 R11 2.08811 -0.00063 0.00566 -0.00172 0.00394 2.09205 R12 3.02324 -0.00197 -0.00726 -0.01142 -0.01955 3.00369 R13 2.07731 0.00065 0.00201 0.00175 0.00376 2.08107 R14 2.10659 -0.00163 -0.00153 -0.00720 -0.00873 2.09785 A1 2.11056 0.00112 -0.00159 0.00838 0.00821 2.11877 A2 2.18327 -0.00103 0.00915 -0.00117 0.00457 2.18784 A3 1.98925 -0.00008 -0.00756 -0.00658 -0.01274 1.97651 A4 1.92437 0.00007 -0.01080 0.00076 -0.01184 1.91253 A5 2.18881 -0.00012 0.00562 0.00114 0.00767 2.19647 A6 2.15857 0.00007 0.00539 0.00099 0.00706 2.16563 A7 1.89481 0.00031 -0.01556 -0.00355 -0.02081 1.87400 A8 2.06749 -0.00021 0.00954 0.01201 0.02223 2.08972 A9 2.18449 -0.00021 0.00272 0.00201 0.00509 2.18958 A10 2.12875 0.00009 0.00155 -0.00564 -0.00388 2.12487 A11 1.93038 0.00087 0.00045 0.02030 0.01913 1.94951 A12 2.05650 -0.00103 -0.00402 -0.00790 -0.01130 2.04520 A13 2.05965 -0.00054 -0.00340 -0.02289 -0.02569 2.03396 A14 1.98184 -0.00082 0.00176 -0.00026 0.00256 1.98440 A15 1.67211 0.00169 -0.00305 0.03391 0.02701 1.69911 A16 1.87973 0.00024 -0.00009 -0.00486 -0.00573 1.87400 A17 1.94130 -0.00052 0.00427 -0.00036 0.00619 1.94749 A18 1.91990 0.00008 0.00080 -0.00104 -0.00010 1.91980 A19 2.02423 -0.00039 0.01105 0.00269 0.00840 2.03263 A20 1.95867 -0.00087 -0.01177 -0.03283 -0.04339 1.91528 A21 1.86227 -0.00031 0.00046 0.00984 0.01153 1.87380 A22 1.90723 0.00052 -0.00797 -0.00484 -0.01127 1.89596 A23 1.85195 0.00074 0.00302 0.01555 0.01918 1.87112 A24 1.84730 0.00046 0.00638 0.01462 0.02064 1.86794 D1 -2.94711 -0.00054 -0.02095 -0.02855 -0.04896 -2.99607 D2 0.03681 -0.00043 -0.01921 -0.00869 -0.02741 0.00940 D3 0.17738 0.00000 -0.03939 0.01988 -0.01873 0.15865 D4 -3.12189 0.00012 -0.03765 0.03974 0.00283 -3.11906 D5 -0.14230 -0.00046 0.08994 0.03371 0.12421 -0.01809 D6 -2.35136 -0.00006 0.10222 0.06808 0.17085 -2.18051 D7 1.91602 0.00003 0.10048 0.06195 0.16240 2.07842 D8 2.98324 0.00007 0.07259 0.07931 0.15247 3.13570 D9 0.77418 0.00046 0.08487 0.11367 0.19911 0.97329 D10 -1.24163 0.00055 0.08313 0.10754 0.19066 -1.05097 D11 -0.76003 -0.00026 -0.01691 -0.03451 -0.05026 -0.81029 D12 1.87217 -0.00050 -0.02227 -0.01662 -0.03875 1.83342 D13 2.53596 -0.00036 -0.01867 -0.05398 -0.07146 2.46451 D14 -1.11502 -0.00060 -0.02404 -0.03608 -0.05995 -1.17497 D15 -1.04718 -0.00081 0.04702 -0.02530 0.02155 -1.02562 D16 1.48941 -0.00126 0.04230 -0.01628 0.02481 1.51421 D17 2.64644 -0.00057 0.05103 -0.04817 0.00366 2.65010 D18 -1.10016 -0.00102 0.04631 -0.03915 0.00691 -1.09325 D19 2.95172 -0.00043 0.00981 0.03930 0.05086 3.00258 D20 0.72800 0.00056 0.01143 0.06863 0.08054 0.80853 D21 -1.27555 -0.00016 0.01157 0.05202 0.06527 -1.21028 D22 -0.76699 -0.00046 0.00735 0.04821 0.05616 -0.71084 D23 -2.99072 0.00052 0.00898 0.07755 0.08584 -2.90488 D24 1.28892 -0.00019 0.00912 0.06094 0.07057 1.35949 D25 0.59120 -0.00101 -0.06935 -0.06811 -0.13708 0.45412 D26 2.82584 -0.00206 -0.08357 -0.11568 -0.19941 2.62643 D27 -1.47281 -0.00091 -0.07833 -0.09310 -0.17101 -1.64382 D28 2.73944 -0.00091 -0.07321 -0.07629 -0.14943 2.59001 D29 -1.30910 -0.00197 -0.08743 -0.12386 -0.21176 -1.52086 D30 0.67543 -0.00082 -0.08219 -0.10128 -0.18336 0.49207 D31 -1.46257 -0.00090 -0.07013 -0.08325 -0.15271 -1.61528 D32 0.77208 -0.00196 -0.08435 -0.13082 -0.21504 0.55704 D33 2.75661 -0.00081 -0.07911 -0.10824 -0.18664 2.56997 Item Value Threshold Converged? Maximum Force 0.009176 0.000450 NO RMS Force 0.001396 0.000300 NO Maximum Displacement 0.292633 0.001800 NO RMS Displacement 0.084312 0.001200 NO Predicted change in Energy=-1.753706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.789212 -1.494379 -0.221811 2 6 0 -3.081500 -0.432296 0.237625 3 6 0 -3.874527 0.291533 1.237618 4 6 0 -5.135716 0.443966 0.726939 5 1 0 -2.046503 -0.217499 0.014701 6 1 0 -3.334341 -2.241312 -0.871308 7 1 0 -3.630446 0.197755 2.283700 8 1 0 -5.313625 0.962346 -0.209193 9 6 0 -5.996752 -0.732243 1.027038 10 1 0 -7.056992 -0.638961 0.774405 11 1 0 -5.936236 -1.071072 2.079239 12 6 0 -5.258810 -1.771970 0.077894 13 1 0 -5.366595 -2.779672 0.508805 14 1 0 -5.800030 -1.773342 -0.891374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356451 0.000000 3 C 2.307963 1.467244 0.000000 4 C 2.543694 2.286278 1.369170 0.000000 5 H 2.173338 1.080302 2.257501 3.238527 0.000000 6 H 1.089341 2.136867 3.339861 3.606947 2.557217 7 H 3.027559 2.210143 1.078267 2.179441 2.798155 8 H 2.891279 2.669655 2.148082 1.084764 3.480841 9 C 2.648340 3.035101 2.365650 1.488258 4.110262 10 H 3.521729 4.016887 3.347905 2.205966 5.085252 11 H 3.175489 3.456746 2.610682 2.182862 4.485636 12 C 1.525319 2.561430 2.742124 2.312312 3.569215 13 H 2.161924 3.287152 3.491379 3.239248 4.222781 14 H 2.137645 3.234726 3.536082 2.824306 4.163003 6 7 8 9 10 6 H 0.000000 7 H 3.998850 0.000000 8 H 3.823531 3.103580 0.000000 9 C 3.601311 2.836107 2.206029 0.000000 10 H 4.374247 3.836572 2.563392 1.093908 0.000000 11 H 4.104272 2.639771 3.123996 1.107065 1.773529 12 C 2.196554 3.375940 2.749893 1.589486 2.236582 13 H 2.514876 3.876795 3.810646 2.204002 2.740553 14 H 2.509786 4.321275 2.861110 2.191550 2.375204 11 12 13 14 11 H 0.000000 12 C 2.226105 0.000000 13 H 2.389575 1.101256 0.000000 14 H 3.055532 1.110136 1.777940 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.730417 1.131516 -0.038692 2 6 0 -1.535681 0.039954 -0.037852 3 6 0 -0.744167 -1.154735 0.276841 4 6 0 0.389630 -1.107430 -0.489247 5 1 0 -2.612894 0.048363 -0.119046 6 1 0 -1.139173 2.138220 -0.116976 7 1 0 -0.820643 -1.604864 1.253670 8 1 0 0.345409 -1.070658 -1.572486 9 6 0 1.469666 -0.327295 0.173946 10 1 0 2.453325 -0.350351 -0.304090 11 1 0 1.614412 -0.585682 1.240659 12 6 0 0.792166 1.105109 0.048736 13 1 0 1.127053 1.727706 0.893122 14 1 0 1.185324 1.574553 -0.877251 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7513743 4.6589079 2.9163833 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.3227205732 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000799 -0.004426 0.001681 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.123666921976 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0063 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 -0.000411643 -0.000704174 -0.003744934 2 6 0.003525879 -0.000382845 0.002373453 3 6 0.003419454 0.001568158 0.000807878 4 6 -0.004272842 0.000662124 0.000283969 5 1 -0.001498467 -0.000142128 0.000260664 6 1 0.000109467 0.000451719 0.000535909 7 1 0.000859845 -0.000825840 -0.000279096 8 1 -0.000780173 0.000123414 -0.001127746 9 6 0.001831378 -0.000632111 0.002680049 10 1 -0.001141432 0.000851309 -0.001293500 11 1 -0.001120770 0.000409127 -0.001281409 12 6 -0.001274013 0.000540590 -0.000800441 13 1 0.000658150 -0.001392833 0.000530688 14 1 0.000095167 -0.000526510 0.001054516 ------------------------------------------------------------------- Cartesian Forces: Max 0.004272842 RMS 0.001519911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004773188 RMS 0.000863899 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.65D-03 DEPred=-1.75D-03 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 7.19D-01 DXNew= 4.0363D+00 2.1580D+00 Trust test= 9.42D-01 RLast= 7.19D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00643 0.00813 0.00869 0.01383 Eigenvalues --- 0.01630 0.03174 0.04214 0.05516 0.05696 Eigenvalues --- 0.06478 0.07165 0.07644 0.09945 0.11466 Eigenvalues --- 0.12671 0.13476 0.15415 0.15865 0.16168 Eigenvalues --- 0.18601 0.22023 0.28005 0.29632 0.30428 Eigenvalues --- 0.30651 0.31303 0.31335 0.31524 0.31655 Eigenvalues --- 0.36670 0.37142 0.37213 0.37377 0.40979 Eigenvalues --- 0.68218 RFO step: Lambda=-6.99171234D-04 EMin= 2.61684621D-03 Quartic linear search produced a step of 0.25782. Iteration 1 RMS(Cart)= 0.04558674 RMS(Int)= 0.00142152 Iteration 2 RMS(Cart)= 0.00156205 RMS(Int)= 0.00056208 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00056208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56332 0.00194 -0.00107 -0.00169 -0.00271 2.56061 R2 2.05856 -0.00058 0.00089 -0.00303 -0.00214 2.05642 R3 2.88244 0.00146 0.00086 0.00281 0.00332 2.88575 R4 2.77269 0.00044 0.00341 0.00029 0.00416 2.77685 R5 2.04147 -0.00152 0.00002 -0.00722 -0.00720 2.03427 R6 2.58736 0.00477 -0.00738 0.01082 0.00357 2.59093 R7 2.03763 0.00000 -0.00100 -0.00124 -0.00225 2.03538 R8 2.04991 0.00116 0.00039 0.00399 0.00438 2.05429 R9 2.81240 0.00019 0.00028 -0.00140 -0.00093 2.81146 R10 2.06719 0.00148 -0.00061 0.00488 0.00427 2.07145 R11 2.09205 -0.00140 0.00102 -0.00404 -0.00302 2.08903 R12 3.00369 0.00124 -0.00504 0.00186 -0.00359 3.00010 R13 2.08107 0.00142 0.00097 0.00528 0.00625 2.08732 R14 2.09785 -0.00097 -0.00225 -0.00394 -0.00619 2.09166 A1 2.11877 -0.00028 0.00212 -0.00267 -0.00053 2.11824 A2 2.18784 -0.00014 0.00118 0.00228 0.00100 2.18883 A3 1.97651 0.00042 -0.00328 0.00125 -0.00200 1.97451 A4 1.91253 0.00034 -0.00305 0.00462 0.00035 1.91288 A5 2.19647 0.00001 0.00198 0.00068 0.00274 2.19921 A6 2.16563 -0.00027 0.00182 0.00000 0.00185 2.16748 A7 1.87400 0.00015 -0.00537 0.00440 -0.00150 1.87250 A8 2.08972 -0.00111 0.00573 -0.01360 -0.00768 2.08205 A9 2.18958 0.00062 0.00131 0.00222 0.00361 2.19320 A10 2.12487 0.00032 -0.00100 0.00151 0.00056 2.12543 A11 1.94951 -0.00003 0.00493 0.00499 0.00943 1.95894 A12 2.04520 -0.00060 -0.00291 -0.00959 -0.01233 2.03286 A13 2.03396 -0.00068 -0.00662 -0.01331 -0.01957 2.01440 A14 1.98440 0.00034 0.00066 0.00742 0.00841 1.99282 A15 1.69911 0.00028 0.00696 0.00248 0.00772 1.70683 A16 1.87400 0.00005 -0.00148 -0.00011 -0.00187 1.87213 A17 1.94749 0.00004 0.00160 -0.00440 -0.00194 1.94555 A18 1.91980 0.00001 -0.00003 0.00914 0.00918 1.92898 A19 2.03263 0.00026 0.00217 0.00334 0.00302 2.03565 A20 1.91528 -0.00061 -0.01119 -0.00829 -0.01882 1.89646 A21 1.87380 0.00017 0.00297 0.00007 0.00370 1.87750 A22 1.89596 0.00056 -0.00291 0.00708 0.00478 1.90074 A23 1.87112 -0.00034 0.00494 -0.00233 0.00311 1.87423 A24 1.86794 -0.00007 0.00532 -0.00009 0.00498 1.87293 D1 -2.99607 -0.00011 -0.01262 -0.00101 -0.01355 -3.00962 D2 0.00940 0.00054 -0.00707 0.04099 0.03405 0.04344 D3 0.15865 -0.00061 -0.00483 -0.08703 -0.09168 0.06697 D4 -3.11906 0.00005 0.00073 -0.04504 -0.04408 3.12004 D5 -0.01809 0.00067 0.03202 0.09987 0.13195 0.11385 D6 -2.18051 0.00022 0.04405 0.09469 0.13890 -2.04160 D7 2.07842 0.00053 0.04187 0.09908 0.14079 2.21921 D8 3.13570 0.00021 0.03931 0.01998 0.05940 -3.08808 D9 0.97329 -0.00023 0.05134 0.01480 0.06636 1.03965 D10 -1.05097 0.00007 0.04916 0.01919 0.06825 -0.98272 D11 -0.81029 0.00102 -0.01296 0.04304 0.03043 -0.77986 D12 1.83342 0.00066 -0.00999 0.03221 0.02228 1.85570 D13 2.46451 0.00035 -0.01842 0.00190 -0.01620 2.44830 D14 -1.17497 -0.00001 -0.01546 -0.00894 -0.02435 -1.19933 D15 -1.02562 -0.00004 0.00556 0.00146 0.00692 -1.01871 D16 1.51421 -0.00076 0.00640 -0.00685 -0.00094 1.51327 D17 2.65010 0.00099 0.00094 0.01877 0.01999 2.67009 D18 -1.09325 0.00027 0.00178 0.01046 0.01214 -1.08111 D19 3.00258 0.00054 0.01311 0.02367 0.03742 3.04000 D20 0.80853 0.00077 0.02076 0.02890 0.04983 0.85836 D21 -1.21028 0.00049 0.01683 0.01442 0.03183 -1.17846 D22 -0.71084 0.00019 0.01448 0.01965 0.03435 -0.67648 D23 -2.90488 0.00042 0.02213 0.02488 0.04675 -2.85812 D24 1.35949 0.00014 0.01819 0.01040 0.02876 1.38825 D25 0.45412 0.00024 -0.03534 -0.05038 -0.08562 0.36850 D26 2.62643 0.00008 -0.05141 -0.05312 -0.10468 2.52175 D27 -1.64382 0.00010 -0.04409 -0.05087 -0.09478 -1.73860 D28 2.59001 -0.00037 -0.03853 -0.06608 -0.10463 2.48538 D29 -1.52086 -0.00053 -0.05460 -0.06882 -0.12369 -1.64456 D30 0.49207 -0.00051 -0.04728 -0.06657 -0.11378 0.37828 D31 -1.61528 -0.00028 -0.03937 -0.06303 -0.10219 -1.71746 D32 0.55704 -0.00044 -0.05544 -0.06577 -0.12125 0.43579 D33 2.56997 -0.00041 -0.04812 -0.06353 -0.11134 2.45863 Item Value Threshold Converged? Maximum Force 0.004773 0.000450 NO RMS Force 0.000864 0.000300 NO Maximum Displacement 0.152579 0.001800 NO RMS Displacement 0.045554 0.001200 NO Predicted change in Energy=-4.263679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.801719 -1.465438 -0.259856 2 6 0 -3.074620 -0.438473 0.242870 3 6 0 -3.865939 0.277744 1.252879 4 6 0 -5.126354 0.444657 0.739750 5 1 0 -2.045652 -0.220021 0.014093 6 1 0 -3.358990 -2.196509 -0.933450 7 1 0 -3.623260 0.157046 2.295297 8 1 0 -5.298688 0.972078 -0.195063 9 6 0 -6.005126 -0.724200 1.013561 10 1 0 -7.052844 -0.605525 0.713921 11 1 0 -6.001034 -1.056648 2.067846 12 6 0 -5.253729 -1.778425 0.094630 13 1 0 -5.293045 -2.769348 0.581027 14 1 0 -5.820285 -1.854083 -0.853226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355014 0.000000 3 C 2.308934 1.469446 0.000000 4 C 2.530283 2.288323 1.371061 0.000000 5 H 2.170226 1.076492 2.257389 3.234053 0.000000 6 H 1.088211 2.134311 3.340503 3.591508 2.555229 7 H 3.032014 2.206378 1.077077 2.182141 2.799092 8 H 2.861223 2.669817 2.152070 1.087082 3.470892 9 C 2.650665 3.043595 2.374297 1.487763 4.114677 10 H 3.501072 4.009497 3.350672 2.194291 5.070537 11 H 3.228358 3.503795 2.646395 2.186966 4.534633 12 C 1.527073 2.562413 2.737760 2.318296 3.567473 13 H 2.152050 3.235543 3.431149 3.222236 4.167258 14 H 2.139566 3.277813 3.577686 2.881548 4.203601 6 7 8 9 10 6 H 0.000000 7 H 4.004231 0.000000 8 H 3.787821 3.110181 0.000000 9 C 3.600081 2.844772 2.199360 0.000000 10 H 4.346220 3.852832 2.528270 1.096167 0.000000 11 H 4.157819 2.679291 3.119259 1.105467 1.772831 12 C 2.195855 3.353716 2.766082 1.587584 2.235181 13 H 2.522371 3.780302 3.821076 2.208342 2.792255 14 H 2.486296 4.334138 2.948293 2.189907 2.352456 11 12 13 14 11 H 0.000000 12 C 2.230024 0.000000 13 H 2.375967 1.104562 0.000000 14 H 3.033354 1.106861 1.781229 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.731873 1.124701 -0.074795 2 6 0 -1.539576 0.037800 -0.026572 3 6 0 -0.741836 -1.155601 0.287560 4 6 0 0.387564 -1.106501 -0.488232 5 1 0 -2.612442 0.042227 -0.114746 6 1 0 -1.139055 2.129077 -0.172951 7 1 0 -0.810273 -1.591606 1.270062 8 1 0 0.335461 -1.066596 -1.573331 9 6 0 1.477322 -0.322266 0.152737 10 1 0 2.437522 -0.331921 -0.375943 11 1 0 1.678408 -0.601349 1.203324 12 6 0 0.787370 1.105625 0.078469 13 1 0 1.058760 1.681599 0.981053 14 1 0 1.217799 1.636027 -0.792476 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7614070 4.6406074 2.9153224 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.2932389088 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001904 -0.000560 -0.001566 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.123293779970 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0063 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 0.000496967 -0.004572057 0.000767852 2 6 0.000057168 0.004107502 0.000431520 3 6 0.001993540 -0.000711406 -0.000156501 4 6 -0.001263055 0.000584792 -0.000557145 5 1 0.000370596 0.000046526 0.000244382 6 1 0.000005461 0.000584151 -0.000795188 7 1 0.000435436 -0.000282929 0.000421950 8 1 0.000031451 0.000220480 -0.000204846 9 6 0.000250367 0.000008362 0.002729880 10 1 -0.000858730 0.000100729 -0.000790266 11 1 -0.000325644 0.000135201 -0.001165854 12 6 -0.000448333 0.000532732 -0.001254058 13 1 -0.000124104 -0.000195824 0.000050863 14 1 -0.000621119 -0.000558259 0.000277410 ------------------------------------------------------------------- Cartesian Forces: Max 0.004572057 RMS 0.001200444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003342234 RMS 0.000613680 Search for a local minimum. Step number 9 out of a maximum of 81 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 8 9 DE= -3.73D-04 DEPred=-4.26D-04 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 4.45D-01 DXNew= 4.0363D+00 1.3363D+00 Trust test= 8.75D-01 RLast= 4.45D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00634 0.00864 0.01104 0.01448 Eigenvalues --- 0.01746 0.03213 0.04408 0.05505 0.05700 Eigenvalues --- 0.06475 0.07229 0.07622 0.10045 0.11486 Eigenvalues --- 0.12659 0.13532 0.15574 0.15875 0.16280 Eigenvalues --- 0.18777 0.21940 0.27971 0.29393 0.30483 Eigenvalues --- 0.30885 0.31277 0.31388 0.31487 0.31921 Eigenvalues --- 0.36608 0.36803 0.37245 0.37363 0.40390 Eigenvalues --- 0.65450 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-6.30821692D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95298 0.04702 Iteration 1 RMS(Cart)= 0.03200321 RMS(Int)= 0.00054236 Iteration 2 RMS(Cart)= 0.00061014 RMS(Int)= 0.00011259 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 0.00334 0.00013 0.00502 0.00525 2.56585 R2 2.05642 0.00010 0.00010 -0.00060 -0.00050 2.05592 R3 2.88575 0.00135 -0.00016 0.00904 0.00898 2.89473 R4 2.77685 -0.00094 -0.00020 -0.00436 -0.00457 2.77228 R5 2.03427 0.00031 0.00034 -0.00107 -0.00074 2.03354 R6 2.59093 0.00187 -0.00017 0.00811 0.00788 2.59881 R7 2.03538 0.00054 0.00011 0.00049 0.00059 2.03597 R8 2.05429 0.00028 -0.00021 0.00346 0.00325 2.05754 R9 2.81146 0.00073 0.00004 0.00246 0.00240 2.81386 R10 2.07145 0.00105 -0.00020 0.00532 0.00512 2.07658 R11 2.08903 -0.00115 0.00014 -0.00303 -0.00289 2.08614 R12 3.00010 0.00105 0.00017 0.00146 0.00163 3.00172 R13 2.08732 0.00020 -0.00029 0.00463 0.00433 2.09165 R14 2.09166 0.00012 0.00029 -0.00332 -0.00303 2.08864 A1 2.11824 0.00002 0.00002 -0.00006 -0.00035 2.11789 A2 2.18883 -0.00057 -0.00005 -0.00268 -0.00304 2.18579 A3 1.97451 0.00059 0.00009 0.00517 0.00494 1.97946 A4 1.91288 0.00023 -0.00002 -0.00458 -0.00488 1.90799 A5 2.19921 0.00006 -0.00013 0.00141 0.00111 2.20032 A6 2.16748 -0.00033 -0.00009 0.00022 -0.00004 2.16745 A7 1.87250 0.00003 0.00007 -0.00511 -0.00527 1.86724 A8 2.08205 -0.00032 0.00036 -0.00409 -0.00367 2.07838 A9 2.19320 0.00036 -0.00017 0.00549 0.00540 2.19860 A10 2.12543 -0.00031 -0.00003 -0.00488 -0.00480 2.12063 A11 1.95894 0.00023 -0.00044 0.01007 0.00937 1.96831 A12 2.03286 0.00011 0.00058 -0.00932 -0.00867 2.02419 A13 2.01440 -0.00006 0.00092 -0.01543 -0.01440 1.99999 A14 1.99282 0.00006 -0.00040 0.00920 0.00883 2.00164 A15 1.70683 0.00029 -0.00036 0.00815 0.00743 1.71426 A16 1.87213 0.00011 0.00009 -0.00076 -0.00069 1.87144 A17 1.94555 -0.00025 0.00009 -0.00542 -0.00520 1.94035 A18 1.92898 -0.00017 -0.00043 0.00521 0.00477 1.93375 A19 2.03565 -0.00010 -0.00014 0.00509 0.00481 2.04046 A20 1.89646 0.00012 0.00088 -0.01283 -0.01189 1.88457 A21 1.87750 0.00041 -0.00017 0.00905 0.00888 1.88638 A22 1.90074 -0.00007 -0.00022 -0.00152 -0.00172 1.89903 A23 1.87423 -0.00014 -0.00015 0.00074 0.00057 1.87481 A24 1.87293 -0.00024 -0.00023 -0.00052 -0.00075 1.87218 D1 -3.00962 -0.00006 0.00064 -0.01813 -0.01746 -3.02709 D2 0.04344 -0.00051 -0.00160 -0.05423 -0.05580 -0.01235 D3 0.06697 0.00082 0.00431 0.03131 0.03559 0.10256 D4 3.12004 0.00037 0.00207 -0.00478 -0.00274 3.11730 D5 0.11385 -0.00046 -0.00620 0.01673 0.01047 0.12432 D6 -2.04160 -0.00039 -0.00653 0.02560 0.01903 -2.02258 D7 2.21921 -0.00039 -0.00662 0.02804 0.02141 2.24062 D8 -3.08808 0.00034 -0.00279 0.06249 0.05970 -3.02838 D9 1.03965 0.00041 -0.00312 0.07136 0.06826 1.10790 D10 -0.98272 0.00041 -0.00321 0.07380 0.07064 -0.91208 D11 -0.77986 -0.00039 -0.00143 -0.03959 -0.04097 -0.82083 D12 1.85570 -0.00015 -0.00105 -0.04409 -0.04514 1.81055 D13 2.44830 0.00002 0.00076 -0.00438 -0.00360 2.44470 D14 -1.19933 0.00026 0.00115 -0.00887 -0.00777 -1.20710 D15 -1.01871 0.00009 -0.00033 0.01677 0.01637 -1.00234 D16 1.51327 0.00019 0.00004 0.00723 0.00707 1.52034 D17 2.67009 0.00009 -0.00094 0.02551 0.02463 2.69472 D18 -1.08111 0.00018 -0.00057 0.01597 0.01533 -1.06578 D19 3.04000 0.00029 -0.00176 0.04714 0.04548 3.08547 D20 0.85836 0.00013 -0.00234 0.05357 0.05129 0.90965 D21 -1.17846 0.00014 -0.00150 0.03938 0.03796 -1.14050 D22 -0.67648 0.00022 -0.00162 0.03934 0.03772 -0.63876 D23 -2.85812 0.00006 -0.00220 0.04578 0.04353 -2.81459 D24 1.38825 0.00007 -0.00135 0.03159 0.03021 1.41845 D25 0.36850 0.00002 0.00403 -0.04613 -0.04210 0.32639 D26 2.52175 0.00004 0.00492 -0.06083 -0.05592 2.46583 D27 -1.73860 -0.00034 0.00446 -0.06183 -0.05737 -1.79597 D28 2.48538 0.00000 0.00492 -0.06155 -0.05665 2.42872 D29 -1.64456 0.00003 0.00582 -0.07625 -0.07047 -1.71502 D30 0.37828 -0.00036 0.00535 -0.07725 -0.07192 0.30636 D31 -1.71746 -0.00014 0.00481 -0.06258 -0.05776 -1.77523 D32 0.43579 -0.00011 0.00570 -0.07728 -0.07158 0.36421 D33 2.45863 -0.00049 0.00524 -0.07828 -0.07303 2.38560 Item Value Threshold Converged? Maximum Force 0.003342 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.109919 0.001800 NO RMS Displacement 0.031957 0.001200 NO Predicted change in Energy=-1.749594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.797433 -1.467023 -0.258870 2 6 0 -3.076296 -0.424036 0.226652 3 6 0 -3.855535 0.265032 1.261127 4 6 0 -5.121522 0.447253 0.755829 5 1 0 -2.049903 -0.200286 -0.006693 6 1 0 -3.364538 -2.176116 -0.961306 7 1 0 -3.604032 0.109121 2.297084 8 1 0 -5.290636 0.988076 -0.173905 9 6 0 -6.014586 -0.718060 1.004228 10 1 0 -7.049815 -0.582024 0.661700 11 1 0 -6.059201 -1.048682 2.056550 12 6 0 -5.249830 -1.784990 0.109821 13 1 0 -5.264303 -2.762186 0.629441 14 1 0 -5.823654 -1.903224 -0.827380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357790 0.000000 3 C 2.305164 1.467026 0.000000 4 C 2.539149 2.285196 1.375229 0.000000 5 H 2.173034 1.076102 2.254816 3.230416 0.000000 6 H 1.087946 2.136379 3.337588 3.594108 2.558018 7 H 3.009075 2.202146 1.077390 2.189196 2.796146 8 H 2.874785 2.656653 2.154442 1.088804 3.455794 9 C 2.659348 3.053624 2.386203 1.489033 4.124168 10 H 3.494089 4.000385 3.358607 2.187826 5.058813 11 H 3.263705 3.554776 2.686017 2.192929 4.588160 12 C 1.531827 2.567118 2.733524 2.327380 3.572729 13 H 2.149011 3.227470 3.398192 3.215099 4.159370 14 H 2.149196 3.293472 3.596760 2.919637 4.220748 6 7 8 9 10 6 H 0.000000 7 H 3.987075 0.000000 8 H 3.787078 3.118170 0.000000 9 C 3.607216 2.857704 2.196133 0.000000 10 H 4.330882 3.876285 2.501632 1.098877 0.000000 11 H 4.199973 2.725109 3.116731 1.103940 1.773328 12 C 2.203320 3.328727 2.787841 1.588444 2.234198 13 H 2.546185 3.712403 3.835430 2.209489 2.818191 14 H 2.477832 4.328802 3.011769 2.189945 2.338033 11 12 13 14 11 H 0.000000 12 C 2.233156 0.000000 13 H 2.367404 1.106855 0.000000 14 H 3.017081 1.105259 1.781296 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.738648 1.124118 -0.073706 2 6 0 -1.541742 0.029692 -0.044271 3 6 0 -0.742538 -1.149489 0.306401 4 6 0 0.388147 -1.115531 -0.475682 5 1 0 -2.613936 0.027985 -0.135888 6 1 0 -1.147902 2.122913 -0.209892 7 1 0 -0.809936 -1.549911 1.304343 8 1 0 0.327666 -1.091894 -1.562548 9 6 0 1.486941 -0.316634 0.133935 10 1 0 2.424050 -0.315277 -0.439961 11 1 0 1.739450 -0.596382 1.171559 12 6 0 0.784442 1.107308 0.088792 13 1 0 1.035262 1.658459 1.015317 14 1 0 1.225733 1.667326 -0.755744 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7629531 4.6125215 2.9053740 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.1745914150 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001701 -0.001028 -0.001466 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.123255180146 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0063 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 -0.001692959 0.001048463 -0.001617435 2 6 0.000586274 -0.002356846 0.001246579 3 6 -0.005087750 0.000901302 -0.001346082 4 6 0.003027919 -0.001215907 0.000553068 5 1 0.000202317 0.000458511 -0.000706129 6 1 -0.000076559 -0.000157026 0.000519132 7 1 -0.000133915 0.000398534 0.000279849 8 1 0.000383213 0.000223953 0.000651072 9 6 0.000848041 0.000739083 0.001633986 10 1 -0.000127177 -0.000281494 -0.000154758 11 1 0.000374568 0.000149853 -0.001017443 12 6 0.002250509 -0.000226218 0.000459528 13 1 -0.000500368 0.000562549 -0.000342507 14 1 -0.000054112 -0.000244757 -0.000158859 ------------------------------------------------------------------- Cartesian Forces: Max 0.005087750 RMS 0.001260893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004363137 RMS 0.000673345 Search for a local minimum. Step number 10 out of a maximum of 81 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 9 10 DE= -3.86D-05 DEPred=-1.75D-04 R= 2.21D-01 Trust test= 2.21D-01 RLast= 2.66D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00645 0.00861 0.01230 0.01661 Eigenvalues --- 0.02104 0.03239 0.04461 0.05410 0.05709 Eigenvalues --- 0.06440 0.07253 0.07605 0.10043 0.11554 Eigenvalues --- 0.12660 0.13442 0.15429 0.15817 0.16353 Eigenvalues --- 0.18804 0.21872 0.27962 0.29094 0.30468 Eigenvalues --- 0.31006 0.31281 0.31402 0.31557 0.32286 Eigenvalues --- 0.36220 0.36784 0.37228 0.37391 0.43647 Eigenvalues --- 0.68273 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-5.71231400D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56496 0.43158 0.00346 Iteration 1 RMS(Cart)= 0.00869886 RMS(Int)= 0.00006306 Iteration 2 RMS(Cart)= 0.00005827 RMS(Int)= 0.00004204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56585 -0.00056 -0.00227 0.00285 0.00056 2.56641 R2 2.05592 -0.00026 0.00022 -0.00070 -0.00047 2.05545 R3 2.89473 -0.00182 -0.00392 -0.00040 -0.00434 2.89039 R4 2.77228 0.00116 0.00198 0.00006 0.00205 2.77433 R5 2.03354 0.00044 0.00035 0.00041 0.00075 2.03429 R6 2.59881 -0.00436 -0.00344 -0.00355 -0.00697 2.59183 R7 2.03597 0.00018 -0.00025 0.00102 0.00077 2.03674 R8 2.05754 -0.00050 -0.00143 -0.00024 -0.00167 2.05587 R9 2.81386 -0.00100 -0.00104 -0.00100 -0.00201 2.81185 R10 2.07658 0.00013 -0.00224 0.00204 -0.00020 2.07637 R11 2.08614 -0.00103 0.00127 -0.00351 -0.00225 2.08390 R12 3.00172 0.00002 -0.00070 0.00184 0.00114 3.00286 R13 2.09165 -0.00065 -0.00191 -0.00027 -0.00218 2.08947 R14 2.08864 0.00019 0.00134 0.00018 0.00152 2.09015 A1 2.11789 0.00039 0.00016 0.00128 0.00151 2.11939 A2 2.18579 -0.00051 0.00132 -0.00265 -0.00117 2.18462 A3 1.97946 0.00011 -0.00214 0.00140 -0.00067 1.97879 A4 1.90799 -0.00007 0.00212 -0.00102 0.00115 1.90914 A5 2.20032 -0.00009 -0.00049 0.00171 0.00113 2.20145 A6 2.16745 0.00023 0.00001 0.00099 0.00090 2.16835 A7 1.86724 0.00038 0.00230 -0.00089 0.00150 1.86874 A8 2.07838 0.00003 0.00162 0.00037 0.00196 2.08034 A9 2.19860 -0.00025 -0.00236 0.00252 0.00010 2.19870 A10 2.12063 -0.00001 0.00209 0.00001 0.00206 2.12269 A11 1.96831 -0.00038 -0.00411 -0.00105 -0.00509 1.96322 A12 2.02419 0.00052 0.00382 0.00317 0.00697 2.03116 A13 1.99999 0.00013 0.00633 -0.00014 0.00615 2.00614 A14 2.00164 -0.00008 -0.00387 0.00251 -0.00138 2.00027 A15 1.71426 0.00022 -0.00326 0.00013 -0.00299 1.71127 A16 1.87144 0.00017 0.00031 0.00143 0.00173 1.87317 A17 1.94035 -0.00049 0.00227 -0.00358 -0.00135 1.93900 A18 1.93375 0.00002 -0.00211 -0.00085 -0.00295 1.93080 A19 2.04046 0.00000 -0.00210 0.00088 -0.00114 2.03932 A20 1.88457 0.00034 0.00524 0.00102 0.00623 1.89080 A21 1.88638 -0.00007 -0.00387 0.00330 -0.00058 1.88579 A22 1.89903 -0.00028 0.00073 -0.00212 -0.00141 1.89762 A23 1.87481 0.00015 -0.00026 0.00024 -0.00002 1.87479 A24 1.87218 -0.00015 0.00031 -0.00377 -0.00347 1.86871 D1 -3.02709 -0.00030 0.00764 -0.00573 0.00191 -3.02518 D2 -0.01235 0.00037 0.02416 0.00864 0.03280 0.02045 D3 0.10256 -0.00089 -0.01517 -0.00266 -0.01782 0.08474 D4 3.11730 -0.00022 0.00135 0.01170 0.01307 3.13037 D5 0.12432 0.00020 -0.00501 0.00957 0.00457 0.12890 D6 -2.02258 0.00030 -0.00876 0.01093 0.00217 -2.02040 D7 2.24062 0.00034 -0.00980 0.01311 0.00331 2.24393 D8 -3.02838 -0.00035 -0.02618 0.01242 -0.01375 -3.04214 D9 1.10790 -0.00024 -0.02992 0.01378 -0.01615 1.09175 D10 -0.91208 -0.00021 -0.03097 0.01596 -0.01502 -0.92710 D11 -0.82083 0.00000 0.01772 -0.00457 0.01313 -0.80770 D12 1.81055 0.00018 0.01956 -0.00048 0.01910 1.82965 D13 2.44470 -0.00062 0.00162 -0.01868 -0.01706 2.42764 D14 -1.20710 -0.00045 0.00346 -0.01458 -0.01110 -1.21820 D15 -1.00234 -0.00031 -0.00714 0.00058 -0.00652 -1.00886 D16 1.52034 0.00007 -0.00307 0.00511 0.00213 1.52247 D17 2.69472 -0.00063 -0.01078 -0.00296 -0.01376 2.68097 D18 -1.06578 -0.00025 -0.00671 0.00158 -0.00511 -1.07088 D19 3.08547 -0.00011 -0.01991 0.00690 -0.01305 3.07242 D20 0.90965 -0.00038 -0.02248 0.00282 -0.01969 0.88995 D21 -1.14050 -0.00050 -0.01662 0.00273 -0.01392 -1.15442 D22 -0.63876 0.00007 -0.01653 0.01008 -0.00644 -0.64520 D23 -2.81459 -0.00020 -0.01910 0.00600 -0.01309 -2.82767 D24 1.41845 -0.00032 -0.01324 0.00591 -0.00732 1.41114 D25 0.32639 -0.00004 0.01861 -0.00848 0.01013 0.33652 D26 2.46583 0.00017 0.02469 -0.00821 0.01648 2.48231 D27 -1.79597 -0.00006 0.02529 -0.01361 0.01168 -1.78429 D28 2.42872 0.00003 0.02501 -0.00999 0.01502 2.44375 D29 -1.71502 0.00025 0.03108 -0.00972 0.02138 -1.69365 D30 0.30636 0.00001 0.03168 -0.01511 0.01657 0.32294 D31 -1.77523 -0.00007 0.02548 -0.01108 0.01439 -1.76083 D32 0.36421 0.00015 0.03156 -0.01081 0.02075 0.38496 D33 2.38560 -0.00009 0.03216 -0.01620 0.01594 2.40154 Item Value Threshold Converged? Maximum Force 0.004363 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.034649 0.001800 NO RMS Displacement 0.008708 0.001200 NO Predicted change in Energy=-7.940567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.799139 -1.467179 -0.260978 2 6 0 -3.074901 -0.430860 0.234921 3 6 0 -3.860607 0.265917 1.260844 4 6 0 -5.120587 0.445917 0.749798 5 1 0 -2.051203 -0.199699 -0.004791 6 1 0 -3.364539 -2.181210 -0.956944 7 1 0 -3.613405 0.122294 2.300030 8 1 0 -5.287264 0.985594 -0.180008 9 6 0 -6.010693 -0.718375 1.007062 10 1 0 -7.050014 -0.589455 0.674671 11 1 0 -6.040866 -1.049828 2.058389 12 6 0 -5.249934 -1.783420 0.105957 13 1 0 -5.273571 -2.763131 0.617993 14 1 0 -5.824561 -1.893709 -0.832666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358084 0.000000 3 C 2.307237 1.468111 0.000000 4 C 2.535316 2.284441 1.371539 0.000000 5 H 2.174263 1.076501 2.256673 3.226041 0.000000 6 H 1.087697 2.137325 3.339625 3.591443 2.560827 7 H 3.019882 2.204687 1.077796 2.186218 2.802919 8 H 2.870047 2.659523 2.151591 1.087921 3.450756 9 C 2.656991 3.049220 2.378257 1.487968 4.119518 10 H 3.494857 4.002507 3.353741 2.190965 5.059812 11 H 3.252535 3.536256 2.668481 2.190109 4.571306 12 C 1.529528 2.564531 2.731991 2.324049 3.571039 13 H 2.150821 3.228062 3.403653 3.215395 4.164457 14 H 2.147345 3.292461 3.592198 2.910948 4.218208 6 7 8 9 10 6 H 0.000000 7 H 3.996992 0.000000 8 H 3.785386 3.114110 0.000000 9 C 3.605459 2.850522 2.199089 0.000000 10 H 4.333425 3.867643 2.513671 1.098769 0.000000 11 H 4.187478 2.706441 3.117897 1.102751 1.773414 12 C 2.200615 3.335256 2.783992 1.589045 2.233669 13 H 2.542333 3.729756 3.832745 2.208110 2.807816 14 H 2.479881 4.332120 3.000839 2.191039 2.339845 11 12 13 14 11 H 0.000000 12 C 2.230632 0.000000 13 H 2.366197 1.105700 0.000000 14 H 3.019457 1.106062 1.778735 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.736640 1.125175 -0.075156 2 6 0 -1.540879 0.031551 -0.035432 3 6 0 -0.739002 -1.151028 0.301986 4 6 0 0.386202 -1.111371 -0.481251 5 1 0 -2.612491 0.027600 -0.137844 6 1 0 -1.145021 2.125275 -0.202078 7 1 0 -0.805068 -1.565205 1.294829 8 1 0 0.324696 -1.084983 -1.567112 9 6 0 1.483094 -0.319426 0.138183 10 1 0 2.427453 -0.317465 -0.423489 11 1 0 1.720219 -0.598678 1.178303 12 6 0 0.784164 1.106735 0.086934 13 1 0 1.042594 1.661974 1.007530 14 1 0 1.225985 1.661663 -0.761726 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7613697 4.6265090 2.9110767 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.2310173910 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000794 -0.000014 0.000313 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.123176234650 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0063 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 0.000004168 0.000295379 0.000111469 2 6 -0.000378325 -0.000586039 -0.000442551 3 6 0.000136917 0.000222188 0.000110461 4 6 -0.000413010 0.000157389 -0.000117308 5 1 0.000168043 -0.000149522 0.000021570 6 1 0.000037498 0.000119951 0.000055309 7 1 -0.000054152 -0.000018352 0.000089027 8 1 0.000051303 0.000041114 0.000118731 9 6 -0.000045812 0.000051304 0.000635464 10 1 -0.000052463 -0.000003511 -0.000127813 11 1 0.000041973 0.000051728 -0.000288234 12 6 0.000649480 -0.000169827 -0.000106331 13 1 -0.000120990 0.000086682 -0.000070845 14 1 -0.000024630 -0.000098484 0.000011051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649480 RMS 0.000228129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573917 RMS 0.000126374 Search for a local minimum. Step number 11 out of a maximum of 81 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 9 10 11 DE= -7.89D-05 DEPred=-7.94D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 8.47D-02 DXNew= 4.0363D+00 2.5411D-01 Trust test= 9.94D-01 RLast= 8.47D-02 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00676 0.00856 0.01235 0.01661 Eigenvalues --- 0.02129 0.03234 0.04472 0.05233 0.05764 Eigenvalues --- 0.06503 0.07183 0.07620 0.09975 0.11408 Eigenvalues --- 0.12656 0.13470 0.15345 0.15838 0.16237 Eigenvalues --- 0.18814 0.21842 0.27767 0.29154 0.30432 Eigenvalues --- 0.31106 0.31289 0.31323 0.31422 0.32275 Eigenvalues --- 0.35714 0.36834 0.37126 0.37322 0.45532 Eigenvalues --- 0.67688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.51998782D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88263 0.05191 0.07480 -0.00934 Iteration 1 RMS(Cart)= 0.00207912 RMS(Int)= 0.00000639 Iteration 2 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56641 -0.00057 -0.00043 -0.00085 -0.00128 2.56512 R2 2.05545 -0.00010 0.00007 -0.00037 -0.00031 2.05514 R3 2.89039 -0.00028 -0.00005 -0.00119 -0.00124 2.88915 R4 2.77433 0.00038 0.00010 0.00116 0.00126 2.77559 R5 2.03429 0.00012 -0.00011 0.00066 0.00055 2.03484 R6 2.59183 0.00019 0.00034 0.00003 0.00037 2.59220 R7 2.03674 0.00008 -0.00015 0.00050 0.00035 2.03709 R8 2.05587 -0.00009 0.00002 -0.00035 -0.00032 2.05555 R9 2.81185 0.00000 0.00007 0.00010 0.00018 2.81203 R10 2.07637 0.00009 -0.00027 0.00064 0.00037 2.07674 R11 2.08390 -0.00029 0.00042 -0.00137 -0.00094 2.08295 R12 3.00286 0.00033 -0.00027 0.00143 0.00115 3.00402 R13 2.08947 -0.00011 0.00003 -0.00038 -0.00035 2.08913 R14 2.09015 0.00001 -0.00004 0.00018 0.00014 2.09030 A1 2.11939 -0.00012 -0.00016 -0.00047 -0.00061 2.11879 A2 2.18462 0.00005 0.00035 -0.00050 -0.00016 2.18447 A3 1.97879 0.00007 -0.00026 0.00098 0.00074 1.97952 A4 1.90914 0.00011 0.00019 0.00085 0.00104 1.91018 A5 2.20145 -0.00017 -0.00018 -0.00117 -0.00135 2.20010 A6 2.16835 0.00005 -0.00009 -0.00008 -0.00017 2.16819 A7 1.86874 -0.00002 0.00015 0.00084 0.00100 1.86974 A8 2.08034 0.00001 -0.00006 -0.00042 -0.00049 2.07985 A9 2.19870 -0.00004 -0.00033 -0.00093 -0.00127 2.19743 A10 2.12269 0.00001 0.00008 0.00006 0.00013 2.12282 A11 1.96322 -0.00018 0.00007 -0.00043 -0.00036 1.96286 A12 2.03116 0.00012 -0.00037 0.00191 0.00155 2.03271 A13 2.00614 -0.00004 0.00004 -0.00015 -0.00011 2.00603 A14 2.00027 0.00006 -0.00034 0.00065 0.00032 2.00058 A15 1.71127 0.00001 -0.00006 0.00060 0.00054 1.71181 A16 1.87317 0.00005 -0.00018 0.00075 0.00058 1.87375 A17 1.93900 -0.00001 0.00048 -0.00144 -0.00096 1.93804 A18 1.93080 -0.00006 0.00012 -0.00062 -0.00050 1.93029 A19 2.03932 0.00005 -0.00015 0.00044 0.00027 2.03959 A20 1.89080 0.00003 -0.00013 0.00116 0.00104 1.89184 A21 1.88579 0.00001 -0.00048 0.00078 0.00031 1.88610 A22 1.89762 -0.00006 0.00032 -0.00084 -0.00052 1.89710 A23 1.87479 0.00000 -0.00001 0.00004 0.00004 1.87483 A24 1.86871 -0.00005 0.00050 -0.00181 -0.00131 1.86740 D1 -3.02518 0.00002 0.00079 -0.00208 -0.00129 -3.02647 D2 0.02045 -0.00007 0.00012 -0.00656 -0.00644 0.01401 D3 0.08474 -0.00005 -0.00109 -0.00142 -0.00251 0.08223 D4 3.13037 -0.00014 -0.00177 -0.00590 -0.00766 3.12270 D5 0.12890 0.00004 0.00001 0.00098 0.00099 0.12989 D6 -2.02040 0.00005 -0.00020 0.00083 0.00063 -2.01977 D7 2.24393 0.00008 -0.00048 0.00195 0.00147 2.24541 D8 -3.04214 -0.00003 -0.00174 0.00157 -0.00017 -3.04230 D9 1.09175 -0.00001 -0.00195 0.00143 -0.00053 1.09122 D10 -0.92710 0.00002 -0.00222 0.00254 0.00031 -0.92679 D11 -0.80770 -0.00002 0.00142 0.00088 0.00231 -0.80539 D12 1.82965 -0.00012 0.00092 -0.00025 0.00068 1.83033 D13 2.42764 0.00008 0.00209 0.00534 0.00743 2.43507 D14 -1.21820 -0.00002 0.00158 0.00421 0.00579 -1.21240 D15 -1.00886 -0.00010 -0.00024 -0.00510 -0.00534 -1.01420 D16 1.52247 -0.00016 -0.00072 -0.00193 -0.00265 1.51983 D17 2.68097 -0.00001 0.00019 -0.00412 -0.00393 2.67704 D18 -1.07088 -0.00007 -0.00029 -0.00095 -0.00124 -1.07212 D19 3.07242 0.00012 -0.00110 0.00269 0.00160 3.07402 D20 0.88995 0.00005 -0.00058 0.00118 0.00060 0.89055 D21 -1.15442 0.00009 -0.00055 0.00130 0.00075 -1.15367 D22 -0.64520 0.00003 -0.00139 0.00505 0.00365 -0.64155 D23 -2.82767 -0.00004 -0.00088 0.00353 0.00266 -2.82502 D24 1.41114 0.00000 -0.00085 0.00365 0.00280 1.41394 D25 0.33652 0.00006 0.00077 -0.00034 0.00043 0.33695 D26 2.48231 0.00010 0.00075 0.00084 0.00159 2.48390 D27 -1.78429 0.00001 0.00150 -0.00169 -0.00019 -1.78448 D28 2.44375 0.00001 0.00097 -0.00076 0.00021 2.44396 D29 -1.69365 0.00004 0.00095 0.00042 0.00137 -1.69228 D30 0.32294 -0.00004 0.00170 -0.00211 -0.00041 0.32252 D31 -1.76083 0.00002 0.00114 -0.00115 -0.00002 -1.76085 D32 0.38496 0.00005 0.00112 0.00003 0.00115 0.38610 D33 2.40154 -0.00003 0.00187 -0.00251 -0.00064 2.40091 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.010005 0.001800 NO RMS Displacement 0.002079 0.001200 NO Predicted change in Energy=-3.916084D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.799252 -1.467077 -0.261876 2 6 0 -3.075218 -0.431608 0.234236 3 6 0 -3.860895 0.267517 1.259540 4 6 0 -5.121691 0.446955 0.749791 5 1 0 -2.049354 -0.204993 -0.001834 6 1 0 -3.364150 -2.180630 -0.957765 7 1 0 -3.613737 0.124541 2.299018 8 1 0 -5.290014 0.989130 -0.178065 9 6 0 -6.010353 -0.718470 1.007464 10 1 0 -7.049964 -0.590914 0.674807 11 1 0 -6.039653 -1.050246 2.058189 12 6 0 -5.249138 -1.783552 0.105710 13 1 0 -5.273409 -2.763145 0.617548 14 1 0 -5.824456 -1.894653 -0.832483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357405 0.000000 3 C 2.308099 1.468779 0.000000 4 C 2.536895 2.285984 1.371732 0.000000 5 H 2.173159 1.076791 2.257434 3.229432 0.000000 6 H 1.087535 2.136218 3.340153 3.592896 2.558443 7 H 3.020901 2.205137 1.077982 2.185860 2.801751 8 H 2.874430 2.663420 2.151700 1.087751 3.458158 9 C 2.657180 3.048801 2.378210 1.488063 4.119691 10 H 3.494591 4.002260 3.353950 2.191126 5.060916 11 H 3.252053 3.535165 2.668582 2.190016 4.569533 12 C 1.528871 2.563241 2.732294 2.325133 3.569598 13 H 2.150888 3.227234 3.404741 3.216403 4.162007 14 H 2.147061 3.291915 3.592648 2.912147 4.218569 6 7 8 9 10 6 H 0.000000 7 H 3.997842 0.000000 8 H 3.790021 3.113416 0.000000 9 C 3.605888 2.850008 2.200060 0.000000 10 H 4.333326 3.867505 2.514230 1.098964 0.000000 11 H 4.187131 2.706140 3.117987 1.102251 1.773544 12 C 2.200417 3.335559 2.787465 1.589657 2.233658 13 H 2.542874 3.731030 3.835732 2.208125 2.806779 14 H 2.480038 4.332520 3.005012 2.191660 2.339557 11 12 13 14 11 H 0.000000 12 C 2.230431 0.000000 13 H 2.365713 1.105517 0.000000 14 H 3.019159 1.106138 1.777786 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.738773 1.124148 -0.076253 2 6 0 -1.540602 0.029641 -0.035361 3 6 0 -0.737027 -1.152905 0.301039 4 6 0 0.389195 -1.111853 -0.481002 5 1 0 -2.613042 0.025682 -0.131984 6 1 0 -1.149574 2.122998 -0.203823 7 1 0 -0.802359 -1.567347 1.294022 8 1 0 0.329148 -1.089441 -1.566863 9 6 0 1.483430 -0.316681 0.139226 10 1 0 2.428260 -0.311998 -0.422020 11 1 0 1.720167 -0.594256 1.179353 12 6 0 0.781306 1.108546 0.086729 13 1 0 1.039251 1.664754 1.006657 14 1 0 1.222976 1.664235 -0.761610 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7568436 4.6277270 2.9100967 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.2222964840 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000197 0.000136 -0.000934 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.123173471331 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0063 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 -0.000242561 -0.000067489 0.000058449 2 6 -0.000041625 0.000211958 0.000265319 3 6 0.000280741 -0.000173375 -0.000146130 4 6 -0.000231311 0.000085987 -0.000123857 5 1 0.000000387 0.000065493 -0.000046958 6 1 0.000040330 -0.000026739 -0.000007904 7 1 -0.000027126 -0.000068553 0.000002830 8 1 0.000045382 -0.000098820 0.000026562 9 6 0.000043826 0.000040939 0.000218545 10 1 0.000030485 0.000020271 -0.000062219 11 1 0.000023778 0.000010567 -0.000077296 12 6 0.000151376 0.000003178 -0.000137633 13 1 -0.000028805 0.000016238 0.000006315 14 1 -0.000044876 -0.000019655 0.000023978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280741 RMS 0.000111952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299143 RMS 0.000052679 Search for a local minimum. Step number 12 out of a maximum of 81 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 9 10 11 12 DE= -2.76D-06 DEPred=-3.92D-06 R= 7.06D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 4.0363D+00 5.3662D-02 Trust test= 7.06D-01 RLast= 1.79D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00790 0.00918 0.01302 0.01701 Eigenvalues --- 0.02103 0.03220 0.04360 0.04932 0.05893 Eigenvalues --- 0.06519 0.07068 0.07680 0.09719 0.11063 Eigenvalues --- 0.12599 0.13479 0.15049 0.15815 0.16209 Eigenvalues --- 0.18790 0.21944 0.26668 0.29284 0.29983 Eigenvalues --- 0.31155 0.31298 0.31397 0.31670 0.35253 Eigenvalues --- 0.36274 0.36903 0.37259 0.37900 0.46045 Eigenvalues --- 0.67629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.25836826D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83402 0.22066 -0.02547 -0.02441 -0.00480 Iteration 1 RMS(Cart)= 0.00113277 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56512 0.00014 0.00038 -0.00025 0.00014 2.56526 R2 2.05514 0.00004 0.00000 0.00002 0.00002 2.05517 R3 2.88915 -0.00011 0.00025 -0.00074 -0.00049 2.88866 R4 2.77559 -0.00030 -0.00021 -0.00031 -0.00052 2.77507 R5 2.03484 0.00002 -0.00011 0.00025 0.00014 2.03498 R6 2.59220 0.00012 -0.00019 0.00038 0.00018 2.59238 R7 2.03709 0.00001 -0.00001 0.00011 0.00010 2.03719 R8 2.05555 -0.00008 0.00008 -0.00031 -0.00023 2.05532 R9 2.81203 -0.00009 -0.00007 -0.00016 -0.00024 2.81179 R10 2.07674 -0.00001 0.00010 0.00002 0.00012 2.07686 R11 2.08295 -0.00008 -0.00006 -0.00040 -0.00046 2.08249 R12 3.00402 0.00001 -0.00010 0.00040 0.00030 3.00431 R13 2.08913 -0.00001 0.00009 -0.00015 -0.00005 2.08907 R14 2.09030 0.00000 -0.00006 0.00003 -0.00003 2.09027 A1 2.11879 -0.00004 0.00017 -0.00037 -0.00020 2.11859 A2 2.18447 0.00003 -0.00012 0.00003 -0.00010 2.18436 A3 1.97952 0.00001 -0.00002 0.00034 0.00031 1.97983 A4 1.91018 -0.00002 -0.00025 0.00012 -0.00014 1.91005 A5 2.20010 0.00003 0.00033 -0.00017 0.00016 2.20026 A6 2.16819 -0.00001 0.00008 0.00013 0.00021 2.16840 A7 1.86974 0.00001 -0.00024 0.00009 -0.00016 1.86958 A8 2.07985 0.00001 0.00004 -0.00030 -0.00025 2.07960 A9 2.19743 -0.00001 0.00039 -0.00073 -0.00034 2.19709 A10 2.12282 -0.00001 -0.00005 -0.00033 -0.00038 2.12244 A11 1.96286 -0.00003 0.00010 -0.00056 -0.00047 1.96240 A12 2.03271 0.00002 -0.00019 0.00010 -0.00009 2.03262 A13 2.00603 -0.00003 -0.00016 -0.00037 -0.00052 2.00551 A14 2.00058 0.00001 0.00017 0.00022 0.00039 2.00098 A15 1.71181 0.00001 0.00000 0.00012 0.00010 1.71191 A16 1.87375 0.00003 -0.00003 0.00053 0.00050 1.87425 A17 1.93804 -0.00003 -0.00008 -0.00055 -0.00062 1.93742 A18 1.93029 0.00000 0.00011 -0.00004 0.00006 1.93035 A19 2.03959 -0.00005 0.00005 -0.00009 -0.00005 2.03954 A20 1.89184 0.00003 -0.00027 0.00045 0.00019 1.89202 A21 1.88610 0.00006 0.00019 0.00039 0.00058 1.88669 A22 1.89710 0.00000 -0.00002 -0.00030 -0.00031 1.89678 A23 1.87483 -0.00001 0.00002 -0.00008 -0.00005 1.87478 A24 1.86740 -0.00001 0.00003 -0.00042 -0.00039 1.86701 D1 -3.02647 0.00002 -0.00026 0.00004 -0.00021 -3.02668 D2 0.01401 0.00003 0.00140 0.00089 0.00229 0.01630 D3 0.08223 0.00002 0.00004 0.00018 0.00022 0.08245 D4 3.12270 0.00003 0.00169 0.00103 0.00272 3.12543 D5 0.12989 0.00000 0.00102 -0.00038 0.00064 0.13053 D6 -2.01977 0.00002 0.00124 -0.00029 0.00095 -2.01882 D7 2.24541 -0.00001 0.00124 -0.00024 0.00100 2.24640 D8 -3.04230 0.00000 0.00130 -0.00027 0.00103 -3.04127 D9 1.09122 0.00002 0.00152 -0.00018 0.00134 1.09256 D10 -0.92679 -0.00001 0.00152 -0.00013 0.00139 -0.92539 D11 -0.80539 -0.00002 -0.00072 -0.00023 -0.00094 -0.80633 D12 1.83033 -0.00001 -0.00028 -0.00203 -0.00231 1.82801 D13 2.43507 -0.00004 -0.00235 -0.00104 -0.00339 2.43168 D14 -1.21240 -0.00003 -0.00191 -0.00285 -0.00476 -1.21716 D15 -1.01420 0.00007 0.00104 0.00120 0.00224 -1.01196 D16 1.51983 0.00006 0.00076 -0.00007 0.00068 1.52051 D17 2.67704 0.00005 0.00072 0.00298 0.00369 2.68073 D18 -1.07212 0.00004 0.00043 0.00171 0.00214 -1.06998 D19 3.07402 0.00003 0.00053 0.00065 0.00119 3.07521 D20 0.89055 0.00000 0.00056 0.00003 0.00059 0.89114 D21 -1.15367 -0.00001 0.00038 -0.00008 0.00030 -1.15337 D22 -0.64155 0.00001 0.00031 -0.00069 -0.00039 -0.64194 D23 -2.82502 -0.00002 0.00034 -0.00132 -0.00098 -2.82600 D24 1.41394 -0.00003 0.00015 -0.00142 -0.00127 1.41267 D25 0.33695 0.00003 -0.00116 0.00058 -0.00058 0.33637 D26 2.48390 0.00003 -0.00150 0.00087 -0.00063 2.48327 D27 -1.78448 0.00000 -0.00146 0.00019 -0.00127 -1.78576 D28 2.44396 -0.00001 -0.00137 0.00000 -0.00137 2.44259 D29 -1.69228 -0.00001 -0.00171 0.00029 -0.00142 -1.69370 D30 0.32252 -0.00004 -0.00167 -0.00039 -0.00206 0.32046 D31 -1.76085 0.00001 -0.00139 0.00028 -0.00110 -1.76195 D32 0.38610 0.00001 -0.00173 0.00057 -0.00115 0.38495 D33 2.40091 -0.00002 -0.00169 -0.00011 -0.00180 2.39911 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.005072 0.001800 NO RMS Displacement 0.001133 0.001200 YES Predicted change in Energy=-7.728966D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.799351 -1.466979 -0.261730 2 6 0 -3.075331 -0.431437 0.234449 3 6 0 -3.860807 0.266966 1.260007 4 6 0 -5.121476 0.447176 0.749955 5 1 0 -2.050194 -0.203127 -0.003484 6 1 0 -3.364205 -2.180028 -0.958126 7 1 0 -3.614488 0.121857 2.299442 8 1 0 -5.288741 0.988365 -0.178525 9 6 0 -6.010230 -0.718039 1.007532 10 1 0 -7.049458 -0.590252 0.673570 11 1 0 -6.040342 -1.049717 2.058010 12 6 0 -5.248882 -1.783536 0.106104 13 1 0 -5.273050 -2.762705 0.618696 14 1 0 -5.824728 -1.895690 -0.831621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357478 0.000000 3 C 2.307818 1.468506 0.000000 4 C 2.536830 2.285699 1.371829 0.000000 5 H 2.173377 1.076867 2.257370 3.228520 0.000000 6 H 1.087548 2.136178 3.339837 3.592735 2.558536 7 H 3.019632 2.204772 1.078033 2.185808 2.802874 8 H 2.872963 2.661874 2.151462 1.087630 3.455211 9 C 2.657051 3.048513 2.377814 1.487937 4.119366 10 H 3.493799 4.001467 3.353540 2.190710 5.059735 11 H 3.252282 3.535384 2.668489 2.189980 4.570313 12 C 1.528611 2.563001 2.731814 2.325264 3.569498 13 H 2.150777 3.226829 3.403618 3.216137 4.162373 14 H 2.147259 3.292375 3.592907 2.912897 4.218731 6 7 8 9 10 6 H 0.000000 7 H 3.996632 0.000000 8 H 3.788184 3.113565 0.000000 9 C 3.605922 2.848515 2.199795 0.000000 10 H 4.332541 3.866469 2.513608 1.099025 0.000000 11 H 4.187647 2.704745 3.117815 1.102007 1.773724 12 C 2.200409 3.333542 2.786762 1.589814 2.233387 13 H 2.543534 3.727792 3.834884 2.208005 2.806811 14 H 2.480126 4.331191 3.005261 2.191748 2.338746 11 12 13 14 11 H 0.000000 12 C 2.230434 0.000000 13 H 2.365310 1.105489 0.000000 14 H 3.018630 1.106122 1.777493 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.738837 1.123980 -0.076190 2 6 0 -1.540463 0.029234 -0.035251 3 6 0 -0.736689 -1.152702 0.301620 4 6 0 0.389147 -1.111900 -0.481160 5 1 0 -2.612753 0.024605 -0.134328 6 1 0 -1.150024 2.122611 -0.204332 7 1 0 -0.800683 -1.565432 1.295458 8 1 0 0.328014 -1.088213 -1.566811 9 6 0 1.483354 -0.316705 0.138786 10 1 0 2.427520 -0.311311 -0.423690 11 1 0 1.720993 -0.594296 1.178444 12 6 0 0.780965 1.108591 0.086951 13 1 0 1.038856 1.664043 1.007316 14 1 0 1.223203 1.665011 -0.760592 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7575198 4.6284132 2.9108178 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.2288070954 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000076 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.123172732992 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0063 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 -0.000075360 0.000000144 0.000005446 2 6 0.000073319 0.000131358 0.000001709 3 6 0.000040497 -0.000099571 -0.000020157 4 6 0.000017984 0.000040565 -0.000048525 5 1 -0.000010168 -0.000008675 0.000018353 6 1 0.000028066 -0.000033695 -0.000006066 7 1 -0.000008657 0.000011994 0.000009367 8 1 -0.000017445 0.000018065 0.000018660 9 6 -0.000072414 -0.000004339 0.000020856 10 1 0.000013110 0.000010558 -0.000007577 11 1 0.000011806 -0.000007922 0.000014564 12 6 0.000026788 -0.000047076 -0.000028438 13 1 -0.000013818 -0.000016014 0.000019355 14 1 -0.000013707 0.000004610 0.000002453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131358 RMS 0.000037676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087235 RMS 0.000019359 Search for a local minimum. Step number 13 out of a maximum of 81 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 9 10 11 12 13 DE= -7.38D-07 DEPred=-7.73D-07 R= 9.55D-01 Trust test= 9.55D-01 RLast= 1.04D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00752 0.01130 0.01359 0.01638 Eigenvalues --- 0.02121 0.03216 0.04545 0.04882 0.05871 Eigenvalues --- 0.06528 0.06956 0.07673 0.09144 0.10916 Eigenvalues --- 0.12560 0.13547 0.14814 0.15839 0.16187 Eigenvalues --- 0.18975 0.21823 0.26643 0.29339 0.30593 Eigenvalues --- 0.31164 0.31391 0.31558 0.31655 0.34657 Eigenvalues --- 0.35995 0.36904 0.37243 0.37684 0.46048 Eigenvalues --- 0.68613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.36007982D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88714 0.10632 0.02707 -0.00598 -0.01455 Iteration 1 RMS(Cart)= 0.00042953 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56526 0.00009 0.00008 0.00014 0.00022 2.56548 R2 2.05517 0.00004 -0.00002 0.00010 0.00008 2.05525 R3 2.88866 0.00003 0.00011 -0.00012 -0.00002 2.88864 R4 2.77507 -0.00004 0.00003 -0.00028 -0.00025 2.77482 R5 2.03498 -0.00002 -0.00002 0.00001 -0.00001 2.03498 R6 2.59238 0.00003 -0.00005 0.00007 0.00002 2.59240 R7 2.03719 0.00001 0.00001 0.00003 0.00004 2.03723 R8 2.05532 0.00000 0.00004 -0.00010 -0.00006 2.05526 R9 2.81179 0.00004 0.00002 0.00004 0.00006 2.81185 R10 2.07686 -0.00001 0.00005 -0.00001 0.00004 2.07690 R11 2.08249 0.00002 -0.00003 -0.00004 -0.00007 2.08242 R12 3.00431 0.00003 0.00001 0.00027 0.00027 3.00458 R13 2.08907 0.00002 0.00003 0.00003 0.00006 2.08913 R14 2.09027 0.00000 -0.00001 0.00003 0.00002 2.09029 A1 2.11859 -0.00002 0.00005 -0.00022 -0.00017 2.11842 A2 2.18436 0.00002 -0.00006 0.00010 0.00004 2.18440 A3 1.97983 0.00000 0.00002 0.00009 0.00010 1.97994 A4 1.91005 -0.00003 -0.00004 -0.00027 -0.00031 1.90974 A5 2.20026 0.00002 0.00003 0.00010 0.00013 2.20039 A6 2.16840 0.00001 0.00000 0.00011 0.00011 2.16850 A7 1.86958 0.00003 -0.00003 0.00013 0.00009 1.86967 A8 2.07960 0.00001 0.00002 0.00009 0.00011 2.07971 A9 2.19709 -0.00002 0.00013 -0.00013 -0.00001 2.19709 A10 2.12244 0.00001 0.00001 0.00026 0.00027 2.12272 A11 1.96240 -0.00001 0.00009 -0.00019 -0.00010 1.96230 A12 2.03262 0.00001 0.00002 0.00026 0.00028 2.03290 A13 2.00551 -0.00001 -0.00002 -0.00011 -0.00014 2.00537 A14 2.00098 0.00000 0.00005 0.00000 0.00006 2.00103 A15 1.71191 0.00001 0.00003 -0.00003 0.00000 1.71191 A16 1.87425 0.00001 -0.00003 0.00024 0.00020 1.87445 A17 1.93742 0.00001 -0.00003 -0.00003 -0.00005 1.93737 A18 1.93035 -0.00002 0.00001 -0.00011 -0.00010 1.93025 A19 2.03954 -0.00002 0.00005 -0.00003 0.00002 2.03955 A20 1.89202 0.00002 -0.00007 0.00027 0.00020 1.89223 A21 1.88669 0.00001 0.00005 0.00012 0.00017 1.88686 A22 1.89678 -0.00001 -0.00002 -0.00013 -0.00015 1.89664 A23 1.87478 0.00000 0.00001 -0.00015 -0.00014 1.87465 A24 1.86701 0.00000 -0.00003 -0.00009 -0.00012 1.86689 D1 -3.02668 0.00002 -0.00018 0.00133 0.00115 -3.02553 D2 0.01630 0.00000 -0.00035 0.00076 0.00040 0.01670 D3 0.08245 0.00001 0.00014 0.00016 0.00031 0.08276 D4 3.12543 -0.00002 -0.00003 -0.00041 -0.00044 3.12499 D5 0.13053 0.00000 0.00017 0.00013 0.00030 0.13083 D6 -2.01882 0.00001 0.00021 0.00011 0.00032 -2.01851 D7 2.24640 0.00000 0.00026 0.00001 0.00026 2.24667 D8 -3.04127 -0.00001 0.00047 -0.00095 -0.00048 -3.04175 D9 1.09256 0.00000 0.00051 -0.00098 -0.00047 1.09209 D10 -0.92539 -0.00002 0.00056 -0.00108 -0.00052 -0.92591 D11 -0.80633 -0.00002 -0.00024 -0.00045 -0.00068 -0.80701 D12 1.82801 -0.00001 -0.00001 -0.00035 -0.00036 1.82766 D13 2.43168 0.00000 -0.00007 0.00011 0.00004 2.43172 D14 -1.21716 0.00001 0.00016 0.00021 0.00037 -1.21679 D15 -1.01196 0.00001 -0.00011 -0.00028 -0.00039 -1.01235 D16 1.52051 0.00003 0.00009 0.00034 0.00043 1.52094 D17 2.68073 -0.00002 -0.00032 -0.00048 -0.00080 2.67993 D18 -1.06998 0.00000 -0.00011 0.00014 0.00003 -1.06996 D19 3.07521 0.00000 0.00025 0.00031 0.00056 3.07577 D20 0.89114 -0.00001 0.00027 0.00008 0.00035 0.89149 D21 -1.15337 0.00001 0.00023 0.00022 0.00045 -1.15293 D22 -0.64194 0.00001 0.00044 0.00091 0.00135 -0.64059 D23 -2.82600 0.00001 0.00046 0.00068 0.00113 -2.82487 D24 1.41267 0.00003 0.00041 0.00082 0.00123 1.41390 D25 0.33637 0.00000 -0.00034 -0.00018 -0.00052 0.33584 D26 2.48327 0.00000 -0.00041 0.00005 -0.00036 2.48291 D27 -1.78576 0.00000 -0.00045 -0.00020 -0.00065 -1.78640 D28 2.44259 0.00000 -0.00036 -0.00034 -0.00070 2.44188 D29 -1.69370 0.00000 -0.00044 -0.00010 -0.00054 -1.69424 D30 0.32046 -0.00001 -0.00047 -0.00035 -0.00083 0.31964 D31 -1.76195 0.00000 -0.00042 -0.00013 -0.00055 -1.76250 D32 0.38495 0.00001 -0.00049 0.00011 -0.00039 0.38456 D33 2.39911 0.00000 -0.00053 -0.00015 -0.00067 2.39844 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001660 0.001800 YES RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-1.277199D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3575 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5286 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4685 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3718 -DE/DX = 0.0 ! ! R7 R(3,7) 1.078 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0876 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4879 -DE/DX = 0.0 ! ! R10 R(9,10) 1.099 -DE/DX = 0.0 ! ! R11 R(9,11) 1.102 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5898 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1055 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1061 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3862 -DE/DX = 0.0 ! ! A2 A(2,1,12) 125.1547 -DE/DX = 0.0 ! ! A3 A(6,1,12) 113.4361 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.4376 -DE/DX = 0.0 ! ! A5 A(1,2,5) 126.0654 -DE/DX = 0.0 ! ! A6 A(3,2,5) 124.24 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.1191 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.1523 -DE/DX = 0.0 ! ! A9 A(4,3,7) 125.8843 -DE/DX = 0.0 ! ! A10 A(3,4,8) 121.6071 -DE/DX = 0.0 ! ! A11 A(3,4,9) 112.4372 -DE/DX = 0.0 ! ! A12 A(8,4,9) 116.4607 -DE/DX = 0.0 ! ! A13 A(4,9,10) 114.9072 -DE/DX = 0.0 ! ! A14 A(4,9,11) 114.6475 -DE/DX = 0.0 ! ! A15 A(4,9,12) 98.085 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.3867 -DE/DX = 0.0 ! ! A17 A(10,9,12) 111.006 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.6012 -DE/DX = 0.0 ! ! A19 A(1,12,9) 116.857 -DE/DX = 0.0 ! ! A20 A(1,12,13) 108.405 -DE/DX = 0.0 ! ! A21 A(1,12,14) 108.0993 -DE/DX = 0.0 ! ! A22 A(9,12,13) 108.6777 -DE/DX = 0.0 ! ! A23 A(9,12,14) 107.4171 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.9717 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -173.416 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.9339 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 4.7239 -DE/DX = 0.0 ! ! D4 D(12,1,2,5) 179.0737 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) 7.4787 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) -115.6701 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) 128.7095 -DE/DX = 0.0 ! ! D8 D(6,1,12,9) -174.252 -DE/DX = 0.0 ! ! D9 D(6,1,12,13) 62.5992 -DE/DX = 0.0 ! ! D10 D(6,1,12,14) -53.0212 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -46.1992 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 104.7375 -DE/DX = 0.0 ! ! D13 D(5,2,3,4) 139.3252 -DE/DX = 0.0 ! ! D14 D(5,2,3,7) -69.7381 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) -57.9811 -DE/DX = 0.0 ! ! D16 D(2,3,4,9) 87.1188 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) 153.5945 -DE/DX = 0.0 ! ! D18 D(7,3,4,9) -61.3056 -DE/DX = 0.0 ! ! D19 D(3,4,9,10) 176.1964 -DE/DX = 0.0 ! ! D20 D(3,4,9,11) 51.0586 -DE/DX = 0.0 ! ! D21 D(3,4,9,12) -66.0834 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -36.7802 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) -161.918 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 80.94 -DE/DX = 0.0 ! ! D25 D(4,9,12,1) 19.2723 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) 142.2808 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) -102.3163 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) 139.9499 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -97.0417 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 18.3613 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) -100.9525 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 22.0559 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 137.4589 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.799351 -1.466979 -0.261730 2 6 0 -3.075331 -0.431437 0.234449 3 6 0 -3.860807 0.266966 1.260007 4 6 0 -5.121476 0.447176 0.749955 5 1 0 -2.050194 -0.203127 -0.003484 6 1 0 -3.364205 -2.180028 -0.958126 7 1 0 -3.614488 0.121857 2.299442 8 1 0 -5.288741 0.988365 -0.178525 9 6 0 -6.010230 -0.718039 1.007532 10 1 0 -7.049458 -0.590252 0.673570 11 1 0 -6.040342 -1.049717 2.058010 12 6 0 -5.248882 -1.783536 0.106104 13 1 0 -5.273050 -2.762705 0.618696 14 1 0 -5.824728 -1.895690 -0.831621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357478 0.000000 3 C 2.307818 1.468506 0.000000 4 C 2.536830 2.285699 1.371829 0.000000 5 H 2.173377 1.076867 2.257370 3.228520 0.000000 6 H 1.087548 2.136178 3.339837 3.592735 2.558536 7 H 3.019632 2.204772 1.078033 2.185808 2.802874 8 H 2.872963 2.661874 2.151462 1.087630 3.455211 9 C 2.657051 3.048513 2.377814 1.487937 4.119366 10 H 3.493799 4.001467 3.353540 2.190710 5.059735 11 H 3.252282 3.535384 2.668489 2.189980 4.570313 12 C 1.528611 2.563001 2.731814 2.325264 3.569498 13 H 2.150777 3.226829 3.403618 3.216137 4.162373 14 H 2.147259 3.292375 3.592907 2.912897 4.218731 6 7 8 9 10 6 H 0.000000 7 H 3.996632 0.000000 8 H 3.788184 3.113565 0.000000 9 C 3.605922 2.848515 2.199795 0.000000 10 H 4.332541 3.866469 2.513608 1.099025 0.000000 11 H 4.187647 2.704745 3.117815 1.102007 1.773724 12 C 2.200409 3.333542 2.786762 1.589814 2.233387 13 H 2.543534 3.727792 3.834884 2.208005 2.806811 14 H 2.480126 4.331191 3.005261 2.191748 2.338746 11 12 13 14 11 H 0.000000 12 C 2.230434 0.000000 13 H 2.365310 1.105489 0.000000 14 H 3.018630 1.106122 1.777493 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.738837 1.123980 -0.076190 2 6 0 -1.540463 0.029234 -0.035251 3 6 0 -0.736689 -1.152702 0.301620 4 6 0 0.389147 -1.111900 -0.481160 5 1 0 -2.612753 0.024605 -0.134328 6 1 0 -1.150024 2.122611 -0.204332 7 1 0 -0.800683 -1.565432 1.295458 8 1 0 0.328014 -1.088213 -1.566811 9 6 0 1.483354 -0.316705 0.138786 10 1 0 2.427520 -0.311311 -0.423690 11 1 0 1.720993 -0.594296 1.178444 12 6 0 0.780965 1.108591 0.086951 13 1 0 1.038856 1.664043 1.007316 14 1 0 1.223203 1.665011 -0.760592 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7575198 4.6284132 2.9108178 ********************************************************************** 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) Virtual (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 -- -1.09709 -0.95350 -0.92069 -0.78010 -0.74182 Alpha occ. eigenvalues -- -0.66457 -0.59756 -0.56042 -0.53098 -0.51260 Alpha occ. eigenvalues -- -0.49498 -0.45822 -0.44632 -0.43338 -0.36343 Alpha occ. eigenvalues -- -0.30155 Alpha virt. eigenvalues -- 0.00573 0.04777 0.13084 0.14795 0.17006 Alpha virt. eigenvalues -- 0.18143 0.19366 0.20738 0.21192 0.21968 Alpha virt. eigenvalues -- 0.22083 0.22505 0.22867 0.23070 0.23702 Alpha virt. eigenvalues -- 0.25012 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09709 -0.95350 -0.92069 -0.78010 -0.74182 1 1 C 1S 0.35168 0.26185 0.43502 0.05473 0.29181 2 1PX 0.03695 -0.20091 0.06629 -0.29117 -0.03578 3 1PY -0.12181 -0.12465 0.08272 -0.11131 0.11395 4 1PZ 0.01243 0.00132 0.00955 -0.01876 -0.06796 5 2 C 1S 0.34810 0.48094 0.05607 0.28917 -0.20300 6 1PX 0.14883 0.04410 -0.00223 -0.12752 0.10095 7 1PY 0.00621 0.03792 0.22130 0.18391 0.25186 8 1PZ 0.01085 0.01346 -0.01509 -0.02946 -0.10269 9 3 C 1S 0.36438 0.22437 -0.36963 -0.29331 -0.26206 10 1PX 0.07817 -0.12579 -0.11505 -0.10212 0.24048 11 1PY 0.11876 0.10352 0.03402 0.08599 -0.04357 12 1PZ -0.06868 -0.01849 0.05784 0.01533 -0.19222 13 4 C 1S 0.39016 -0.12440 -0.39522 -0.10116 0.39495 14 1PX -0.04699 -0.19330 0.08448 0.25885 0.06066 15 1PY 0.10609 -0.05586 0.02790 0.07282 0.00231 16 1PZ 0.08753 -0.01342 -0.06978 -0.02517 -0.16732 17 5 H 1S 0.09595 0.20055 0.02805 0.20728 -0.15223 18 6 H 1S 0.10647 0.10084 0.22820 0.02879 0.21135 19 7 H 1S 0.11930 0.07934 -0.14958 -0.14527 -0.22630 20 8 H 1S 0.14385 -0.04615 -0.14801 -0.03975 0.28192 21 9 C 1S 0.34891 -0.46172 -0.08133 0.40650 -0.10055 22 1PX -0.11946 -0.00658 0.05022 0.16508 -0.13065 23 1PY 0.01717 -0.04091 0.16971 -0.09434 -0.17689 24 1PZ -0.02724 0.01881 0.02639 0.00752 -0.16125 25 10 H 1S 0.11998 -0.21884 -0.02057 0.26457 -0.06564 26 11 H 1S 0.13502 -0.19539 -0.04077 0.22095 -0.12936 27 12 C 1S 0.34131 -0.28787 0.42220 -0.30077 -0.17265 28 1PX -0.05260 -0.14728 -0.08700 0.08126 -0.20672 29 1PY -0.09150 0.06731 0.11482 -0.18418 -0.00665 30 1PZ -0.01092 -0.00380 -0.00447 0.00669 -0.09263 31 13 H 1S 0.12553 -0.13296 0.21000 -0.17418 -0.15658 32 14 H 1S 0.12953 -0.14269 0.20673 -0.17188 -0.08852 6 7 8 9 10 O O O O O Eigenvalues -- -0.66457 -0.59756 -0.56042 -0.53098 -0.51260 1 1 C 1S 0.26559 0.00643 -0.08111 0.05240 0.04189 2 1PX -0.02576 -0.14593 -0.09580 -0.07949 0.24895 3 1PY 0.17614 0.43927 0.03810 -0.00582 0.07341 4 1PZ 0.05191 -0.07267 0.09200 -0.02145 0.22973 5 2 C 1S -0.24207 0.00839 0.05689 -0.03225 0.00847 6 1PX 0.17647 -0.40183 -0.23635 0.31609 -0.00195 7 1PY 0.13173 -0.04905 0.09689 -0.07776 -0.21852 8 1PZ 0.08972 -0.02800 -0.05457 -0.04968 0.21185 9 3 C 1S 0.17890 0.13587 -0.11837 0.08356 -0.02017 10 1PX 0.13696 -0.02771 0.20386 -0.05766 -0.32892 11 1PY -0.13609 -0.26669 -0.03755 0.06422 0.08741 12 1PZ 0.25794 0.09490 -0.20424 -0.30331 0.18448 13 4 C 1S -0.13757 0.12465 0.13767 -0.05923 0.03090 14 1PX 0.01044 0.02049 -0.10588 -0.34511 0.25696 15 1PY -0.05281 -0.19143 -0.09269 -0.16297 0.04086 16 1PZ 0.33462 -0.09031 0.10140 -0.22410 -0.34071 17 5 H 1S -0.23525 0.27342 0.19657 -0.24337 -0.00406 18 6 H 1S 0.23454 0.32146 -0.00183 0.05027 -0.01477 19 7 H 1S 0.25873 0.20252 -0.18520 -0.15907 0.10407 20 8 H 1S -0.27276 0.12849 0.00260 0.13773 0.25228 21 9 C 1S 0.11770 -0.00327 -0.03941 0.00238 0.00695 22 1PX 0.03980 0.20001 -0.18437 0.51849 0.02613 23 1PY -0.15323 -0.11781 -0.05384 0.07534 -0.15389 24 1PZ 0.22563 -0.08551 0.39464 0.16310 -0.06283 25 10 H 1S 0.00378 0.14733 -0.27337 0.26563 0.04142 26 11 H 1S 0.22087 0.00054 0.21892 0.17601 -0.00090 27 12 C 1S -0.17056 -0.02217 0.05044 -0.07636 -0.01264 28 1PX -0.19221 0.12919 0.06175 0.07513 -0.32191 29 1PY -0.03802 0.28495 0.06737 0.16483 0.02697 30 1PZ 0.10581 -0.07957 0.46016 0.12383 0.35627 31 13 H 1S -0.06390 0.06480 0.33034 0.10957 0.16835 32 14 H 1S -0.19301 0.16777 -0.18321 -0.02203 -0.29295 11 12 13 14 15 O O O O O Eigenvalues -- -0.49498 -0.45822 -0.44632 -0.43338 -0.36343 1 1 C 1S -0.01447 0.02993 0.05430 -0.05978 -0.01921 2 1PX -0.36777 -0.09915 0.15960 -0.28551 -0.01376 3 1PY -0.24111 0.32227 -0.19332 0.14728 0.07799 4 1PZ 0.12444 -0.04004 -0.11813 -0.06151 0.59321 5 2 C 1S -0.03111 -0.08779 -0.01672 0.01694 -0.01595 6 1PX 0.14817 -0.06984 -0.08996 0.24703 -0.12840 7 1PY 0.40642 -0.15246 0.15250 -0.15211 0.10304 8 1PZ 0.10526 -0.00883 -0.11526 0.10672 0.62247 9 3 C 1S 0.00242 0.06451 -0.03738 -0.01383 -0.04261 10 1PX 0.09927 -0.08071 -0.04759 -0.24398 0.18350 11 1PY -0.18562 0.01602 -0.26033 0.25634 0.14479 12 1PZ 0.30244 -0.04808 0.18062 0.08134 -0.01495 13 4 C 1S 0.05467 -0.07226 -0.01889 0.01854 0.04506 14 1PX 0.05164 -0.19157 -0.07833 0.21043 -0.16948 15 1PY -0.05995 0.11485 -0.15210 0.14860 -0.01836 16 1PZ -0.16278 -0.14233 -0.34231 -0.12864 -0.01465 17 5 H 1S -0.14325 0.00223 0.07255 -0.20768 0.05844 18 6 H 1S -0.08706 0.29538 -0.15635 0.18012 -0.00768 19 7 H 1S 0.25286 0.00628 0.20222 -0.01316 -0.10952 20 8 H 1S 0.15122 0.07386 0.27686 0.10949 0.04643 21 9 C 1S -0.06107 0.07292 -0.01633 0.00376 -0.02525 22 1PX -0.00369 -0.14390 0.02144 -0.26240 0.08103 23 1PY 0.16768 0.52592 0.10536 -0.15617 0.07349 24 1PZ -0.17361 -0.00443 0.43167 0.26319 0.08340 25 10 H 1S 0.03257 -0.05546 -0.17319 -0.29641 0.01339 26 11 H 1S -0.17794 -0.09171 0.30644 0.19451 0.05403 27 12 C 1S 0.02476 0.00037 0.05723 -0.06177 -0.00204 28 1PX 0.32780 0.13243 -0.13861 0.31854 -0.00715 29 1PY -0.00574 -0.51110 -0.15796 0.16268 -0.02073 30 1PZ 0.23477 0.10715 -0.23796 -0.14125 -0.21241 31 13 H 1S 0.21629 -0.10668 -0.21441 -0.00078 -0.18101 32 14 H 1S -0.02392 -0.22541 0.07160 0.22503 0.14144 16 17 18 19 20 O V V V V Eigenvalues -- -0.30155 0.00573 0.04777 0.13084 0.14795 1 1 C 1S -0.06501 0.00913 0.01463 0.03229 0.31057 2 1PX 0.05883 -0.10396 0.01509 0.04375 0.51972 3 1PY 0.04840 -0.00759 -0.07788 0.04830 -0.09544 4 1PZ -0.19177 0.38630 -0.57887 -0.00865 0.05086 5 2 C 1S -0.05207 -0.07295 -0.05650 0.06717 0.00256 6 1PX -0.10675 -0.03706 -0.10943 0.04656 0.10913 7 1PY 0.06298 0.10225 0.16503 -0.00137 -0.11938 8 1PZ -0.10051 -0.23054 0.63961 0.01249 0.06343 9 3 C 1S -0.04976 0.09196 0.05909 0.00063 -0.04183 10 1PX 0.37356 -0.24382 -0.17925 0.01270 0.11141 11 1PY 0.41303 -0.41096 -0.21594 -0.05786 -0.18403 12 1PZ 0.34156 -0.25417 -0.16289 -0.01772 -0.03437 13 4 C 1S -0.04768 -0.11963 -0.01243 0.12329 0.02647 14 1PX -0.24998 -0.18490 -0.13568 0.21877 0.12554 15 1PY 0.56183 0.59136 0.20814 0.02505 0.15815 16 1PZ -0.10143 -0.06879 -0.00331 0.08624 0.01188 17 5 H 1S 0.09979 -0.02246 -0.01515 -0.00880 0.17595 18 6 H 1S 0.00053 -0.04616 -0.03736 -0.10894 0.05972 19 7 H 1S 0.11204 0.05568 -0.07780 -0.01111 0.00272 20 8 H 1S 0.11472 -0.01562 -0.02044 -0.00240 -0.00695 21 9 C 1S -0.06181 0.07874 0.04109 0.15864 -0.05563 22 1PX 0.14024 -0.10317 -0.05161 -0.10613 0.15458 23 1PY 0.00159 -0.11041 -0.05172 0.66615 -0.02873 24 1PZ 0.04332 -0.04804 -0.02931 0.06259 0.02892 25 10 H 1S 0.07034 -0.01052 0.00520 -0.00979 -0.12132 26 11 H 1S 0.04439 0.05454 0.02008 0.01924 -0.02865 27 12 C 1S -0.07060 -0.04624 -0.01201 -0.24141 -0.20563 28 1PX -0.05152 -0.06321 -0.03994 -0.15777 0.60741 29 1PY 0.15497 0.12088 0.04275 0.56555 0.00946 30 1PZ 0.03825 -0.02418 0.00684 -0.01831 0.05801 31 13 H 1S 0.05919 -0.00849 0.10380 -0.08073 -0.05420 32 14 H 1S -0.02127 0.05814 -0.07360 -0.07956 -0.06580 21 22 23 24 25 V V V V V Eigenvalues -- 0.17006 0.18143 0.19366 0.20738 0.21192 1 1 C 1S 0.06441 -0.03005 0.08558 0.29222 0.26459 2 1PX 0.27841 -0.02176 0.00870 -0.12961 -0.15283 3 1PY 0.22533 0.12145 -0.11366 -0.24836 -0.21827 4 1PZ 0.02467 -0.00972 -0.03458 0.08330 -0.03080 5 2 C 1S -0.10593 -0.11503 -0.05695 -0.26172 -0.37642 6 1PX -0.05441 -0.11958 -0.05600 -0.24866 -0.16164 7 1PY 0.47637 0.31932 -0.09258 -0.21196 -0.13339 8 1PZ -0.11708 -0.06009 0.01152 -0.06403 0.00392 9 3 C 1S 0.10840 0.20600 -0.08846 -0.08076 0.11244 10 1PX -0.33818 -0.24895 -0.13369 -0.26160 -0.02447 11 1PY 0.34864 0.16912 -0.04184 0.07111 0.16669 12 1PZ -0.00048 -0.13816 0.12681 0.19915 -0.05868 13 4 C 1S -0.02748 0.26525 0.02764 0.16596 0.04971 14 1PX -0.28114 0.37188 -0.11933 -0.14756 0.03018 15 1PY -0.22960 0.20763 0.00878 -0.01668 -0.05490 16 1PZ -0.02977 0.19722 0.17773 0.25596 -0.15893 17 5 H 1S 0.03646 -0.03447 -0.00886 -0.03629 0.14825 18 6 H 1S -0.19029 -0.10803 0.03281 -0.04765 -0.07725 19 7 H 1S 0.03785 0.00948 -0.07777 -0.11263 0.01896 20 8 H 1S -0.02353 -0.00220 0.17037 0.11182 -0.20231 21 9 C 1S 0.16810 -0.23103 0.00719 -0.06131 0.00409 22 1PX -0.24592 0.44609 -0.19512 -0.01189 0.06106 23 1PY -0.07667 0.09388 -0.04723 0.06304 0.09669 24 1PZ -0.11304 0.24327 0.36217 0.08167 -0.29633 25 10 H 1S 0.02917 -0.08216 0.37692 0.09801 -0.21686 26 11 H 1S 0.01392 -0.13241 -0.36223 -0.02226 0.28171 27 12 C 1S -0.08728 0.12828 -0.07476 -0.14196 -0.17376 28 1PX 0.21901 -0.00386 -0.00378 0.05990 -0.08056 29 1PY 0.12672 -0.16237 0.02024 -0.03141 -0.04864 30 1PZ 0.01657 0.04472 0.39422 -0.37146 0.30744 31 13 H 1S -0.06641 -0.06942 -0.30237 0.40485 -0.09083 32 14 H 1S -0.08235 0.02564 0.37326 -0.18710 0.39742 26 27 28 29 30 V V V V V Eigenvalues -- 0.21968 0.22083 0.22505 0.22867 0.23070 1 1 C 1S -0.32344 -0.16668 -0.14771 0.11604 -0.02692 2 1PX 0.21250 0.04526 0.01025 -0.20962 0.00737 3 1PY -0.34225 -0.12808 -0.22241 -0.17268 0.18772 4 1PZ 0.04991 0.02834 0.02080 -0.00401 -0.01431 5 2 C 1S 0.04936 -0.30110 -0.11883 -0.26120 0.02820 6 1PX -0.05204 0.28670 0.00930 -0.05000 0.22038 7 1PY 0.12514 0.15549 0.06824 -0.11582 0.05128 8 1PZ -0.02158 0.00938 -0.03473 0.01173 -0.00812 9 3 C 1S -0.19009 0.22907 0.20557 0.09649 0.07280 10 1PX -0.21926 0.06583 -0.06279 0.04963 -0.06857 11 1PY 0.04741 0.07554 -0.02119 0.08157 -0.14218 12 1PZ 0.01708 -0.15069 0.17843 -0.08542 0.20712 13 4 C 1S 0.29656 -0.16220 -0.22334 -0.01536 -0.00358 14 1PX -0.11147 0.19986 -0.04202 0.08546 0.04549 15 1PY 0.01290 -0.03372 -0.04197 0.00604 0.05424 16 1PZ 0.02186 -0.14476 0.25639 -0.15130 0.22139 17 5 H 1S -0.09401 0.49138 0.09252 0.14618 0.17028 18 6 H 1S 0.57799 0.22501 0.27852 -0.00447 -0.12033 19 7 H 1S 0.14529 -0.02150 -0.33587 0.02969 -0.30359 20 8 H 1S -0.22549 -0.00675 0.41268 -0.11883 0.19400 21 9 C 1S -0.17154 -0.00141 0.25395 -0.12368 -0.44899 22 1PX -0.01390 -0.15645 0.18402 -0.12045 -0.14138 23 1PY 0.10117 0.02528 -0.02161 -0.06942 0.08349 24 1PZ -0.07840 0.18971 -0.15918 0.07277 -0.20857 25 10 H 1S 0.08992 0.20409 -0.37382 0.20983 0.27763 26 11 H 1S 0.21122 -0.13875 -0.05810 0.03555 0.49434 27 12 C 1S 0.00616 -0.18751 0.12724 0.45133 0.03041 28 1PX -0.00662 -0.11299 -0.03105 0.16159 0.02643 29 1PY 0.04977 -0.07334 0.13801 0.26483 -0.08870 30 1PZ 0.03750 -0.15849 0.05825 -0.02124 0.06757 31 13 H 1S -0.06340 0.28953 -0.16669 -0.39257 -0.04834 32 14 H 1S -0.00461 0.07362 -0.08103 -0.44292 0.03720 31 32 V V Eigenvalues -- 0.23702 0.25012 1 1 C 1S -0.04689 0.01764 2 1PX -0.13504 -0.04298 3 1PY 0.15297 -0.01641 4 1PZ -0.02128 -0.02100 5 2 C 1S -0.10289 -0.08107 6 1PX 0.44976 0.05581 7 1PY -0.07441 -0.04176 8 1PZ 0.03974 0.06288 9 3 C 1S -0.32728 -0.31013 10 1PX -0.20389 -0.01001 11 1PY -0.09051 0.14562 12 1PZ 0.17354 -0.39392 13 4 C 1S 0.31742 -0.20343 14 1PX -0.26537 0.01830 15 1PY 0.01983 -0.03148 16 1PZ 0.06111 0.36564 17 5 H 1S 0.44374 0.09792 18 6 H 1S -0.12238 -0.01214 19 7 H 1S 0.06458 0.56152 20 8 H 1S -0.18196 0.42261 21 9 C 1S 0.13109 -0.06514 22 1PX 0.18573 -0.00823 23 1PY -0.02016 0.02439 24 1PZ 0.01237 -0.10529 25 10 H 1S -0.18785 -0.00325 26 11 H 1S -0.11721 0.10958 27 12 C 1S 0.11053 0.01475 28 1PX -0.07361 -0.00582 29 1PY 0.01664 0.00329 30 1PZ 0.00998 0.01936 31 13 H 1S -0.06216 -0.01988 32 14 H 1S -0.03365 -0.00017 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12703 2 1PX -0.01275 0.97467 3 1PY 0.05228 -0.02721 1.04586 4 1PZ -0.00459 0.01108 -0.00196 0.99678 5 2 C 1S 0.31749 -0.28590 -0.41568 0.01933 1.11135 6 1PX 0.30170 -0.11168 -0.34833 -0.06444 -0.07880 7 1PY 0.41276 -0.34664 -0.35423 0.09906 -0.00115 8 1PZ -0.03262 -0.05708 0.11610 0.93596 -0.00677 9 3 C 1S -0.00031 0.00451 0.00846 -0.01210 0.25713 10 1PX 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0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.85603 27 12 C 1S 0.00000 1.09739 28 1PX 0.00000 0.00000 0.99291 29 1PY 0.00000 0.00000 0.00000 1.02448 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.14014 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.86111 32 14 H 1S 0.00000 0.86026 Gross orbital populations: 1 1 1 C 1S 1.12703 2 1PX 0.97467 3 1PY 1.04586 4 1PZ 0.99678 5 2 C 1S 1.11135 6 1PX 1.04553 7 1PY 0.96011 8 1PZ 1.00902 9 3 C 1S 1.11271 10 1PX 1.05481 11 1PY 0.99570 12 1PZ 1.07755 13 4 C 1S 1.12244 14 1PX 0.99051 15 1PY 0.94942 16 1PZ 1.05807 17 5 H 1S 0.85327 18 6 H 1S 0.86390 19 7 H 1S 0.84640 20 8 H 1S 0.86320 21 9 C 1S 1.09231 22 1PX 1.04505 23 1PY 0.97235 24 1PZ 1.13393 25 10 H 1S 0.86572 26 11 H 1S 0.85603 27 12 C 1S 1.09739 28 1PX 0.99291 29 1PY 1.02448 30 1PZ 1.14014 31 13 H 1S 0.86111 32 14 H 1S 0.86026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.144347 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.126004 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.240770 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.120437 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853270 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863897 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863205 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.243626 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865723 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856027 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254931 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.861105 0.000000 14 H 0.000000 0.860262 Mulliken charges: 1 1 C -0.144347 2 C -0.126004 3 C -0.240770 4 C -0.120437 5 H 0.146730 6 H 0.136103 7 H 0.153604 8 H 0.136795 9 C -0.243626 10 H 0.134277 11 H 0.143973 12 C -0.254931 13 H 0.138895 14 H 0.139738 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008244 2 C 0.020725 3 C -0.087166 4 C 0.016358 9 C 0.034624 12 C 0.023703 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7579 Y= 1.4604 Z= 0.1604 Tot= 1.6531 N-N= 1.342288070954D+02 E-N=-2.288899621913D+02 KE=-1.960688674340D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.097085 -1.100086 2 O -0.953505 -0.955140 3 O -0.920689 -0.928259 4 O -0.780102 -0.778280 5 O -0.741819 -0.747260 6 O -0.664571 -0.674458 7 O -0.597563 -0.584793 8 O -0.560416 -0.559278 9 O -0.530979 -0.510277 10 O -0.512603 -0.484644 11 O -0.494975 -0.467908 12 O -0.458224 -0.441081 13 O -0.446324 -0.453131 14 O -0.433381 -0.428912 15 O -0.363427 -0.368773 16 O -0.301546 -0.321164 17 V 0.005731 -0.281475 18 V 0.047770 -0.247861 19 V 0.130840 -0.188442 20 V 0.147955 -0.185595 21 V 0.170058 -0.160025 22 V 0.181432 -0.167952 23 V 0.193661 -0.229711 24 V 0.207378 -0.185321 25 V 0.211919 -0.209464 26 V 0.219685 -0.223804 27 V 0.220829 -0.213585 28 V 0.225053 -0.232470 29 V 0.228673 -0.214446 30 V 0.230702 -0.218849 31 V 0.237018 -0.182701 32 V 0.250119 -0.207728 Total kinetic energy from orbitals=-1.960688674340D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C6H8|JR3915|23-Jan-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,-3.7993514781,-1.4669785259, -0.2617300449|C,-3.0753305473,-0.431436541,0.2344492616|C,-3.860807074 6,0.2669662591,1.2600073019|C,-5.1214761212,0.4471762399,0.7499546995| H,-2.0501937094,-0.2031266914,-0.0034838739|H,-3.3642049413,-2.1800282 909,-0.9581259391|H,-3.6144879316,0.1218567882,2.2994424045|H,-5.28874 10139,0.9883654937,-0.1785252713|C,-6.0102299269,-0.7180392171,1.00753 2399|H,-7.0494584074,-0.5902522822,0.6735696359|H,-6.0403424696,-1.049 7165834,2.0580096416|C,-5.2488822914,-1.7835364414,0.106104151|H,-5.27 30499297,-2.7627048435,0.6186956235|H,-5.8247281476,-1.895689974,-0.83 16212294||Version=EM64W-G09RevD.01|State=1-A|HF=0.1231727|RMSD=7.150e- 009|RMSF=3.768e-005|Dipole=-0.2426184,-0.5665354,-0.2077606|PG=C01 [X( C6H8)]||@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 13:25:36 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexadiene_pf6_optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.7993514781,-1.4669785259,-0.2617300449 C,0,-3.0753305473,-0.431436541,0.2344492616 C,0,-3.8608070746,0.2669662591,1.2600073019 C,0,-5.1214761212,0.4471762399,0.7499546995 H,0,-2.0501937094,-0.2031266914,-0.0034838739 H,0,-3.3642049413,-2.1800282909,-0.9581259391 H,0,-3.6144879316,0.1218567882,2.2994424045 H,0,-5.2887410139,0.9883654937,-0.1785252713 C,0,-6.0102299269,-0.7180392171,1.007532399 H,0,-7.0494584074,-0.5902522822,0.6735696359 H,0,-6.0403424696,-1.0497165834,2.0580096416 C,0,-5.2488822914,-1.7835364414,0.106104151 H,0,-5.2730499297,-2.7627048435,0.6186956235 H,0,-5.8247281476,-1.895689974,-0.8316212294 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3575 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0875 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5286 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4685 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0769 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3718 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.078 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0876 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4879 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.099 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.102 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5898 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1055 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1061 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.3862 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 125.1547 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 113.4361 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 109.4376 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 126.0654 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 124.24 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 107.1191 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 119.1523 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 125.8843 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 121.6071 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 112.4372 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 116.4607 calculate D2E/DX2 analytically ! ! A13 A(4,9,10) 114.9072 calculate D2E/DX2 analytically ! ! A14 A(4,9,11) 114.6475 calculate D2E/DX2 analytically ! ! A15 A(4,9,12) 98.085 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.3867 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 111.006 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 110.6012 calculate D2E/DX2 analytically ! ! A19 A(1,12,9) 116.857 calculate D2E/DX2 analytically ! ! A20 A(1,12,13) 108.405 calculate D2E/DX2 analytically ! ! A21 A(1,12,14) 108.0993 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 108.6777 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 107.4171 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 106.9717 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -173.416 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.9339 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 4.7239 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,5) 179.0737 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,9) 7.4787 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,13) -115.6701 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,14) 128.7095 calculate D2E/DX2 analytically ! ! D8 D(6,1,12,9) -174.252 calculate D2E/DX2 analytically ! ! D9 D(6,1,12,13) 62.5992 calculate D2E/DX2 analytically ! ! D10 D(6,1,12,14) -53.0212 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -46.1992 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 104.7375 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,4) 139.3252 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,7) -69.7381 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,8) -57.9811 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,9) 87.1188 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,8) 153.5945 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,9) -61.3056 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,10) 176.1964 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,11) 51.0586 calculate D2E/DX2 analytically ! ! D21 D(3,4,9,12) -66.0834 calculate D2E/DX2 analytically ! ! D22 D(8,4,9,10) -36.7802 calculate D2E/DX2 analytically ! ! D23 D(8,4,9,11) -161.918 calculate D2E/DX2 analytically ! ! D24 D(8,4,9,12) 80.94 calculate D2E/DX2 analytically ! ! D25 D(4,9,12,1) 19.2723 calculate D2E/DX2 analytically ! ! D26 D(4,9,12,13) 142.2808 calculate D2E/DX2 analytically ! ! D27 D(4,9,12,14) -102.3163 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,1) 139.9499 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -97.0417 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 18.3613 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,1) -100.9525 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 22.0559 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 137.4589 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 -3.799351 -1.466979 -0.261730 2 6 0 -3.075331 -0.431437 0.234449 3 6 0 -3.860807 0.266966 1.260007 4 6 0 -5.121476 0.447176 0.749955 5 1 0 -2.050194 -0.203127 -0.003484 6 1 0 -3.364205 -2.180028 -0.958126 7 1 0 -3.614488 0.121857 2.299442 8 1 0 -5.288741 0.988365 -0.178525 9 6 0 -6.010230 -0.718039 1.007532 10 1 0 -7.049458 -0.590252 0.673570 11 1 0 -6.040342 -1.049717 2.058010 12 6 0 -5.248882 -1.783536 0.106104 13 1 0 -5.273050 -2.762705 0.618696 14 1 0 -5.824728 -1.895690 -0.831621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357478 0.000000 3 C 2.307818 1.468506 0.000000 4 C 2.536830 2.285699 1.371829 0.000000 5 H 2.173377 1.076867 2.257370 3.228520 0.000000 6 H 1.087548 2.136178 3.339837 3.592735 2.558536 7 H 3.019632 2.204772 1.078033 2.185808 2.802874 8 H 2.872963 2.661874 2.151462 1.087630 3.455211 9 C 2.657051 3.048513 2.377814 1.487937 4.119366 10 H 3.493799 4.001467 3.353540 2.190710 5.059735 11 H 3.252282 3.535384 2.668489 2.189980 4.570313 12 C 1.528611 2.563001 2.731814 2.325264 3.569498 13 H 2.150777 3.226829 3.403618 3.216137 4.162373 14 H 2.147259 3.292375 3.592907 2.912897 4.218731 6 7 8 9 10 6 H 0.000000 7 H 3.996632 0.000000 8 H 3.788184 3.113565 0.000000 9 C 3.605922 2.848515 2.199795 0.000000 10 H 4.332541 3.866469 2.513608 1.099025 0.000000 11 H 4.187647 2.704745 3.117815 1.102007 1.773724 12 C 2.200409 3.333542 2.786762 1.589814 2.233387 13 H 2.543534 3.727792 3.834884 2.208005 2.806811 14 H 2.480126 4.331191 3.005261 2.191748 2.338746 11 12 13 14 11 H 0.000000 12 C 2.230434 0.000000 13 H 2.365310 1.105489 0.000000 14 H 3.018630 1.106122 1.777493 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.738837 1.123980 -0.076190 2 6 0 -1.540463 0.029234 -0.035251 3 6 0 -0.736689 -1.152702 0.301620 4 6 0 0.389147 -1.111900 -0.481160 5 1 0 -2.612753 0.024605 -0.134328 6 1 0 -1.150024 2.122611 -0.204332 7 1 0 -0.800683 -1.565432 1.295458 8 1 0 0.328014 -1.088213 -1.566811 9 6 0 1.483354 -0.316705 0.138786 10 1 0 2.427520 -0.311311 -0.423690 11 1 0 1.720993 -0.594296 1.178444 12 6 0 0.780965 1.108591 0.086951 13 1 0 1.038856 1.664043 1.007316 14 1 0 1.223203 1.665011 -0.760592 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7575198 4.6284132 2.9108178 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.396199123903 2.124013537871 -0.143978293508 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 -2.911052667359 0.055244776832 -0.066614935474 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 -1.392139974714 -2.178291859801 0.569979385230 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 0.735381932109 -2.101187413185 -0.909259811946 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.937386754022 0.046496156651 -0.253843019527 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -2.173229614352 4.011153444990 -0.386131652110 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 H7 Shell 7 S 6 bf 19 - 19 -1.513071697883 -2.958236904376 2.448061619801 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 20 - 20 0.619857302765 -2.056424116705 -2.960844586794 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 C9 Shell 9 SP 6 bf 21 - 24 2.803133594513 -0.598486139079 0.262266869695 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 H10 Shell 10 S 6 bf 25 - 25 4.587347602094 -0.588292714828 -0.800658449989 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 H11 Shell 11 S 6 bf 26 - 26 3.252204779635 -1.123057370259 2.226937169002 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 C12 Shell 12 SP 6 bf 27 - 30 1.475810817261 2.094934057695 0.164313328896 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 H13 Shell 13 S 6 bf 31 - 31 1.963152780497 3.144585085671 1.903550581204 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 32 - 32 2.311518133824 3.146414656856 -1.437310918947 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 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.2288070954 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexadiene_pf6_optimisation.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=893396. 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) = 0.123172732991 A.U. after 2 cycles NFock= 1 Conv=0.66D-09 -V/T= 1.0063 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=3.03D-01 Max=2.78D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.30D-02 Max=3.63D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=1.40D-02 Max=1.20D-01 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=2.48D-03 Max=2.41D-02 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=4.07D-04 Max=1.63D-03 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=6.46D-05 Max=3.09D-04 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=8.05D-06 Max=3.03D-05 NDo= 45 LinEq1: Iter= 7 NonCon= 43 RMS=9.85D-07 Max=4.99D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 4 RMS=1.45D-07 Max=7.23D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 3 RMS=1.82D-08 Max=9.65D-08 NDo= 45 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=1.65D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 48.60 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) Virtual (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 -- -1.09709 -0.95350 -0.92069 -0.78010 -0.74182 Alpha occ. eigenvalues -- -0.66457 -0.59756 -0.56042 -0.53098 -0.51260 Alpha occ. eigenvalues -- -0.49498 -0.45822 -0.44632 -0.43338 -0.36343 Alpha occ. eigenvalues -- -0.30155 Alpha virt. eigenvalues -- 0.00573 0.04777 0.13084 0.14795 0.17006 Alpha virt. eigenvalues -- 0.18143 0.19366 0.20738 0.21192 0.21968 Alpha virt. eigenvalues -- 0.22083 0.22505 0.22867 0.23070 0.23702 Alpha virt. eigenvalues -- 0.25012 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09709 -0.95350 -0.92069 -0.78010 -0.74182 1 1 C 1S 0.35168 0.26185 0.43502 0.05473 0.29181 2 1PX 0.03695 -0.20091 0.06629 -0.29117 -0.03578 3 1PY -0.12181 -0.12465 0.08272 -0.11131 0.11395 4 1PZ 0.01243 0.00132 0.00955 -0.01876 -0.06796 5 2 C 1S 0.34810 0.48094 0.05607 0.28917 -0.20300 6 1PX 0.14883 0.04410 -0.00223 -0.12752 0.10095 7 1PY 0.00621 0.03792 0.22130 0.18391 0.25186 8 1PZ 0.01085 0.01346 -0.01509 -0.02946 -0.10269 9 3 C 1S 0.36438 0.22437 -0.36963 -0.29331 -0.26206 10 1PX 0.07817 -0.12579 -0.11505 -0.10212 0.24048 11 1PY 0.11876 0.10352 0.03402 0.08599 -0.04357 12 1PZ -0.06868 -0.01849 0.05784 0.01533 -0.19222 13 4 C 1S 0.39016 -0.12440 -0.39522 -0.10116 0.39495 14 1PX -0.04699 -0.19330 0.08448 0.25885 0.06066 15 1PY 0.10609 -0.05586 0.02790 0.07282 0.00231 16 1PZ 0.08753 -0.01342 -0.06978 -0.02517 -0.16732 17 5 H 1S 0.09595 0.20055 0.02805 0.20728 -0.15223 18 6 H 1S 0.10647 0.10084 0.22820 0.02879 0.21135 19 7 H 1S 0.11930 0.07934 -0.14958 -0.14527 -0.22630 20 8 H 1S 0.14385 -0.04615 -0.14801 -0.03975 0.28192 21 9 C 1S 0.34891 -0.46172 -0.08133 0.40650 -0.10055 22 1PX -0.11946 -0.00658 0.05022 0.16508 -0.13065 23 1PY 0.01717 -0.04091 0.16971 -0.09434 -0.17689 24 1PZ -0.02724 0.01881 0.02639 0.00752 -0.16125 25 10 H 1S 0.11998 -0.21884 -0.02057 0.26457 -0.06564 26 11 H 1S 0.13502 -0.19539 -0.04077 0.22095 -0.12936 27 12 C 1S 0.34131 -0.28787 0.42220 -0.30077 -0.17265 28 1PX -0.05260 -0.14728 -0.08700 0.08126 -0.20672 29 1PY -0.09150 0.06731 0.11482 -0.18418 -0.00665 30 1PZ -0.01092 -0.00380 -0.00447 0.00669 -0.09263 31 13 H 1S 0.12553 -0.13296 0.21000 -0.17418 -0.15658 32 14 H 1S 0.12953 -0.14269 0.20673 -0.17188 -0.08852 6 7 8 9 10 O O O O O Eigenvalues -- -0.66457 -0.59756 -0.56042 -0.53098 -0.51260 1 1 C 1S 0.26559 0.00643 -0.08111 0.05240 0.04189 2 1PX -0.02576 -0.14593 -0.09580 -0.07949 0.24895 3 1PY 0.17614 0.43927 0.03810 -0.00582 0.07341 4 1PZ 0.05191 -0.07267 0.09200 -0.02145 0.22973 5 2 C 1S -0.24207 0.00839 0.05689 -0.03225 0.00847 6 1PX 0.17647 -0.40183 -0.23635 0.31609 -0.00195 7 1PY 0.13173 -0.04905 0.09689 -0.07776 -0.21852 8 1PZ 0.08972 -0.02800 -0.05457 -0.04968 0.21185 9 3 C 1S 0.17890 0.13587 -0.11837 0.08356 -0.02017 10 1PX 0.13696 -0.02771 0.20386 -0.05766 -0.32892 11 1PY -0.13609 -0.26669 -0.03755 0.06422 0.08741 12 1PZ 0.25794 0.09490 -0.20424 -0.30331 0.18448 13 4 C 1S -0.13757 0.12465 0.13767 -0.05923 0.03090 14 1PX 0.01044 0.02049 -0.10588 -0.34511 0.25696 15 1PY -0.05281 -0.19143 -0.09269 -0.16297 0.04086 16 1PZ 0.33462 -0.09031 0.10140 -0.22410 -0.34071 17 5 H 1S -0.23525 0.27342 0.19657 -0.24337 -0.00406 18 6 H 1S 0.23454 0.32146 -0.00183 0.05027 -0.01477 19 7 H 1S 0.25873 0.20252 -0.18520 -0.15907 0.10407 20 8 H 1S -0.27276 0.12849 0.00260 0.13773 0.25228 21 9 C 1S 0.11770 -0.00327 -0.03941 0.00238 0.00695 22 1PX 0.03980 0.20001 -0.18437 0.51849 0.02613 23 1PY -0.15323 -0.11781 -0.05384 0.07534 -0.15389 24 1PZ 0.22563 -0.08551 0.39464 0.16310 -0.06283 25 10 H 1S 0.00378 0.14733 -0.27337 0.26563 0.04142 26 11 H 1S 0.22087 0.00054 0.21892 0.17601 -0.00090 27 12 C 1S -0.17056 -0.02217 0.05044 -0.07636 -0.01264 28 1PX -0.19221 0.12919 0.06175 0.07513 -0.32191 29 1PY -0.03802 0.28495 0.06737 0.16483 0.02697 30 1PZ 0.10581 -0.07957 0.46016 0.12383 0.35627 31 13 H 1S -0.06390 0.06480 0.33034 0.10957 0.16835 32 14 H 1S -0.19301 0.16777 -0.18321 -0.02203 -0.29295 11 12 13 14 15 O O O O O Eigenvalues -- -0.49498 -0.45822 -0.44632 -0.43338 -0.36343 1 1 C 1S -0.01447 0.02993 0.05430 -0.05978 -0.01921 2 1PX -0.36777 -0.09915 0.15960 -0.28551 -0.01376 3 1PY -0.24111 0.32227 -0.19332 0.14728 0.07799 4 1PZ 0.12444 -0.04004 -0.11813 -0.06151 0.59321 5 2 C 1S -0.03111 -0.08779 -0.01672 0.01694 -0.01595 6 1PX 0.14817 -0.06984 -0.08996 0.24703 -0.12840 7 1PY 0.40642 -0.15246 0.15250 -0.15211 0.10304 8 1PZ 0.10526 -0.00883 -0.11526 0.10672 0.62247 9 3 C 1S 0.00242 0.06451 -0.03738 -0.01383 -0.04261 10 1PX 0.09927 -0.08071 -0.04759 -0.24398 0.18350 11 1PY -0.18562 0.01602 -0.26033 0.25634 0.14479 12 1PZ 0.30244 -0.04808 0.18062 0.08134 -0.01495 13 4 C 1S 0.05467 -0.07226 -0.01889 0.01854 0.04506 14 1PX 0.05164 -0.19157 -0.07833 0.21043 -0.16948 15 1PY -0.05995 0.11485 -0.15210 0.14860 -0.01836 16 1PZ -0.16278 -0.14233 -0.34231 -0.12864 -0.01465 17 5 H 1S -0.14325 0.00223 0.07255 -0.20768 0.05844 18 6 H 1S -0.08706 0.29538 -0.15635 0.18012 -0.00768 19 7 H 1S 0.25286 0.00628 0.20222 -0.01316 -0.10952 20 8 H 1S 0.15122 0.07386 0.27686 0.10949 0.04643 21 9 C 1S -0.06107 0.07292 -0.01633 0.00376 -0.02525 22 1PX -0.00369 -0.14390 0.02144 -0.26240 0.08103 23 1PY 0.16768 0.52592 0.10536 -0.15617 0.07349 24 1PZ -0.17361 -0.00443 0.43167 0.26319 0.08340 25 10 H 1S 0.03257 -0.05546 -0.17319 -0.29641 0.01339 26 11 H 1S -0.17794 -0.09171 0.30644 0.19451 0.05403 27 12 C 1S 0.02476 0.00037 0.05723 -0.06177 -0.00204 28 1PX 0.32780 0.13243 -0.13861 0.31854 -0.00715 29 1PY -0.00574 -0.51110 -0.15796 0.16268 -0.02073 30 1PZ 0.23477 0.10715 -0.23796 -0.14125 -0.21241 31 13 H 1S 0.21629 -0.10668 -0.21441 -0.00078 -0.18101 32 14 H 1S -0.02392 -0.22541 0.07160 0.22503 0.14144 16 17 18 19 20 O V V V V Eigenvalues -- -0.30155 0.00573 0.04777 0.13084 0.14795 1 1 C 1S -0.06501 0.00913 0.01463 0.03229 0.31057 2 1PX 0.05883 -0.10396 0.01509 0.04375 0.51972 3 1PY 0.04840 -0.00759 -0.07788 0.04830 -0.09544 4 1PZ -0.19177 0.38630 -0.57887 -0.00865 0.05086 5 2 C 1S -0.05207 -0.07295 -0.05650 0.06717 0.00256 6 1PX -0.10675 -0.03706 -0.10943 0.04656 0.10913 7 1PY 0.06298 0.10225 0.16503 -0.00137 -0.11938 8 1PZ -0.10051 -0.23054 0.63961 0.01249 0.06343 9 3 C 1S -0.04976 0.09196 0.05909 0.00063 -0.04183 10 1PX 0.37356 -0.24382 -0.17925 0.01270 0.11141 11 1PY 0.41303 -0.41096 -0.21594 -0.05786 -0.18403 12 1PZ 0.34156 -0.25417 -0.16289 -0.01772 -0.03437 13 4 C 1S -0.04768 -0.11963 -0.01243 0.12329 0.02647 14 1PX -0.24998 -0.18490 -0.13568 0.21877 0.12554 15 1PY 0.56183 0.59136 0.20814 0.02505 0.15815 16 1PZ -0.10143 -0.06879 -0.00331 0.08624 0.01188 17 5 H 1S 0.09979 -0.02246 -0.01515 -0.00880 0.17595 18 6 H 1S 0.00053 -0.04616 -0.03736 -0.10894 0.05972 19 7 H 1S 0.11204 0.05568 -0.07780 -0.01111 0.00272 20 8 H 1S 0.11472 -0.01562 -0.02044 -0.00240 -0.00695 21 9 C 1S -0.06181 0.07874 0.04109 0.15864 -0.05563 22 1PX 0.14024 -0.10317 -0.05161 -0.10613 0.15458 23 1PY 0.00159 -0.11041 -0.05172 0.66615 -0.02873 24 1PZ 0.04332 -0.04804 -0.02931 0.06259 0.02892 25 10 H 1S 0.07034 -0.01052 0.00520 -0.00979 -0.12132 26 11 H 1S 0.04439 0.05454 0.02008 0.01924 -0.02865 27 12 C 1S -0.07060 -0.04624 -0.01201 -0.24141 -0.20563 28 1PX -0.05152 -0.06321 -0.03994 -0.15777 0.60741 29 1PY 0.15497 0.12088 0.04275 0.56555 0.00946 30 1PZ 0.03825 -0.02418 0.00684 -0.01831 0.05801 31 13 H 1S 0.05919 -0.00849 0.10380 -0.08073 -0.05420 32 14 H 1S -0.02127 0.05814 -0.07360 -0.07956 -0.06580 21 22 23 24 25 V V V V V Eigenvalues -- 0.17006 0.18143 0.19366 0.20738 0.21192 1 1 C 1S 0.06441 -0.03005 0.08558 0.29222 0.26459 2 1PX 0.27841 -0.02176 0.00870 -0.12961 -0.15283 3 1PY 0.22533 0.12145 -0.11366 -0.24836 -0.21827 4 1PZ 0.02467 -0.00972 -0.03458 0.08330 -0.03080 5 2 C 1S -0.10593 -0.11503 -0.05695 -0.26172 -0.37642 6 1PX -0.05441 -0.11958 -0.05600 -0.24866 -0.16164 7 1PY 0.47637 0.31932 -0.09258 -0.21196 -0.13339 8 1PZ -0.11708 -0.06009 0.01152 -0.06403 0.00392 9 3 C 1S 0.10840 0.20600 -0.08846 -0.08076 0.11244 10 1PX -0.33818 -0.24895 -0.13369 -0.26160 -0.02447 11 1PY 0.34864 0.16912 -0.04184 0.07111 0.16669 12 1PZ -0.00048 -0.13816 0.12681 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1.07755 13 4 C 1S 0.00000 0.00000 1.12244 14 1PX 0.00000 0.00000 0.00000 0.99051 15 1PY 0.00000 0.00000 0.00000 0.00000 0.94942 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05807 17 5 H 1S 0.00000 0.85327 18 6 H 1S 0.00000 0.00000 0.86390 19 7 H 1S 0.00000 0.00000 0.00000 0.84640 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86320 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.09231 22 1PX 0.00000 1.04505 23 1PY 0.00000 0.00000 0.97235 24 1PZ 0.00000 0.00000 0.00000 1.13393 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.86572 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.85603 27 12 C 1S 0.00000 1.09739 28 1PX 0.00000 0.00000 0.99291 29 1PY 0.00000 0.00000 0.00000 1.02448 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.14014 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.86111 32 14 H 1S 0.00000 0.86026 Gross orbital populations: 1 1 1 C 1S 1.12703 2 1PX 0.97467 3 1PY 1.04586 4 1PZ 0.99678 5 2 C 1S 1.11135 6 1PX 1.04553 7 1PY 0.96011 8 1PZ 1.00902 9 3 C 1S 1.11271 10 1PX 1.05481 11 1PY 0.99570 12 1PZ 1.07755 13 4 C 1S 1.12244 14 1PX 0.99051 15 1PY 0.94942 16 1PZ 1.05807 17 5 H 1S 0.85327 18 6 H 1S 0.86390 19 7 H 1S 0.84640 20 8 H 1S 0.86320 21 9 C 1S 1.09231 22 1PX 1.04505 23 1PY 0.97235 24 1PZ 1.13393 25 10 H 1S 0.86572 26 11 H 1S 0.85603 27 12 C 1S 1.09739 28 1PX 0.99291 29 1PY 1.02448 30 1PZ 1.14014 31 13 H 1S 0.86111 32 14 H 1S 0.86026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.144347 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.126005 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.240770 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.120437 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853270 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863897 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863205 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.243626 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865723 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856027 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254931 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.861105 0.000000 14 H 0.000000 0.860262 Mulliken charges: 1 1 C -0.144347 2 C -0.126005 3 C -0.240770 4 C -0.120437 5 H 0.146730 6 H 0.136103 7 H 0.153604 8 H 0.136795 9 C -0.243626 10 H 0.134277 11 H 0.143973 12 C -0.254931 13 H 0.138895 14 H 0.139738 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008244 2 C 0.020725 3 C -0.087166 4 C 0.016358 9 C 0.034624 12 C 0.023703 APT charges: 1 1 C -0.130902 2 C -0.085818 3 C -0.348092 4 C -0.197967 5 H 0.164144 6 H 0.164649 7 H 0.169922 8 H 0.159597 9 C -0.152743 10 H 0.133750 11 H 0.135071 12 C -0.292289 13 H 0.137734 14 H 0.142985 Sum of APT charges = 0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.033746 2 C 0.078327 3 C -0.178170 4 C -0.038370 9 C 0.116077 12 C -0.011570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7579 Y= 1.4604 Z= 0.1604 Tot= 1.6531 N-N= 1.342288070954D+02 E-N=-2.288899621918D+02 KE=-1.960688674304D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.097085 -1.100086 2 O -0.953505 -0.955140 3 O -0.920689 -0.928259 4 O -0.780102 -0.778280 5 O -0.741819 -0.747260 6 O -0.664571 -0.674458 7 O -0.597563 -0.584793 8 O -0.560416 -0.559278 9 O -0.530979 -0.510277 10 O -0.512603 -0.484644 11 O -0.494975 -0.467908 12 O -0.458224 -0.441081 13 O -0.446324 -0.453131 14 O -0.433381 -0.428912 15 O -0.363427 -0.368773 16 O -0.301546 -0.321164 17 V 0.005731 -0.281475 18 V 0.047770 -0.247861 19 V 0.130840 -0.188442 20 V 0.147955 -0.185595 21 V 0.170058 -0.160025 22 V 0.181432 -0.167952 23 V 0.193661 -0.229711 24 V 0.207378 -0.185321 25 V 0.211919 -0.209464 26 V 0.219685 -0.223804 27 V 0.220829 -0.213585 28 V 0.225053 -0.232470 29 V 0.228673 -0.214446 30 V 0.230702 -0.218849 31 V 0.237018 -0.182701 32 V 0.250119 -0.207728 Total kinetic energy from orbitals=-1.960688674304D+01 Exact polarizability: 61.305 3.298 51.241 -10.540 0.155 33.249 Approx polarizability: 43.373 6.114 37.546 -7.803 -1.648 23.382 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 --- -6.7747 -4.2008 -2.7027 0.2208 0.3001 0.5870 Low frequencies --- 165.5822 314.3522 377.0207 Diagonal vibrational polarizability: 6.9548364 3.1686782 5.7972699 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 -- 165.5821 314.3522 377.0207 Red. masses -- 1.6995 2.0604 2.2115 Frc consts -- 0.0275 0.1200 0.1852 IR Inten -- 0.0155 2.6653 5.4337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.09 -0.05 0.05 0.17 0.03 -0.02 0.10 2 6 0.00 0.00 0.05 -0.01 0.03 -0.13 0.01 -0.03 -0.13 3 6 -0.02 -0.05 -0.10 0.05 0.10 -0.01 -0.13 -0.09 0.02 4 6 0.03 0.03 -0.02 0.06 -0.16 0.00 -0.03 0.04 0.18 5 1 -0.01 0.04 0.17 0.01 -0.04 -0.31 0.03 0.03 -0.31 6 1 -0.03 0.02 0.27 -0.06 0.08 0.41 0.00 -0.01 0.26 7 1 -0.08 -0.19 -0.16 0.17 0.48 0.18 -0.47 -0.30 -0.11 8 1 0.10 0.12 -0.02 0.15 -0.48 0.00 -0.12 0.19 0.15 9 6 -0.03 0.00 0.12 -0.02 -0.01 -0.03 0.09 0.06 -0.08 10 1 0.09 -0.08 0.32 -0.04 0.03 -0.06 -0.06 0.05 -0.33 11 1 -0.27 0.07 0.20 0.03 0.03 -0.03 0.36 0.12 -0.13 12 6 0.02 0.01 -0.15 -0.04 -0.01 0.00 0.04 0.03 -0.02 13 1 0.22 0.28 -0.37 0.14 0.03 -0.08 0.15 0.08 -0.08 14 1 -0.12 -0.26 -0.40 -0.17 -0.07 -0.12 -0.09 0.01 -0.11 4 5 6 A A A Frequencies -- 502.6007 521.1166 664.6866 Red. masses -- 4.5100 2.1559 2.8710 Frc consts -- 0.6712 0.3449 0.7473 IR Inten -- 0.9779 5.7472 6.7657 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.07 0.00 0.02 -0.04 0.05 -0.13 0.24 -0.03 2 6 0.24 -0.02 0.02 0.04 -0.08 -0.11 0.16 0.06 0.00 3 6 -0.04 -0.21 0.03 0.08 0.01 0.16 0.10 -0.01 0.07 4 6 -0.07 -0.20 -0.05 -0.12 0.15 -0.09 0.05 -0.08 0.01 5 1 0.24 0.06 -0.07 0.09 -0.19 -0.56 0.17 -0.16 -0.15 6 1 -0.05 0.00 -0.02 0.00 -0.06 -0.03 -0.16 0.21 -0.02 7 1 -0.06 -0.23 0.01 0.23 0.13 0.20 -0.25 -0.50 -0.18 8 1 -0.10 -0.40 -0.04 -0.30 0.35 -0.07 -0.19 0.48 0.01 9 6 -0.27 0.12 -0.04 -0.05 -0.03 0.01 0.01 -0.12 0.00 10 1 -0.21 0.06 0.06 0.03 -0.11 0.17 -0.01 0.03 -0.03 11 1 -0.40 0.14 0.01 -0.25 -0.15 0.04 0.06 -0.10 -0.01 12 6 0.04 0.22 0.03 0.04 0.00 0.01 -0.15 -0.07 -0.02 13 1 0.04 0.14 0.09 0.18 0.10 -0.10 -0.09 -0.14 0.00 14 1 0.15 0.30 0.13 -0.06 -0.11 -0.13 -0.07 -0.15 -0.03 7 8 9 A A A Frequencies -- 750.2791 819.0374 847.4593 Red. masses -- 1.1960 2.3838 1.3862 Frc consts -- 0.3967 0.9422 0.5866 IR Inten -- 55.3529 103.5990 21.7764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.04 0.12 -0.04 -0.04 0.03 0.08 2 6 0.00 -0.02 -0.05 0.13 0.00 0.00 -0.03 0.03 0.09 3 6 0.01 0.02 0.04 -0.08 -0.20 -0.06 -0.04 -0.04 -0.03 4 6 0.00 0.02 0.02 -0.07 0.17 0.03 0.02 0.01 0.02 5 1 -0.02 -0.01 0.23 0.11 -0.03 0.11 0.03 -0.08 -0.58 6 1 -0.08 0.04 0.58 -0.10 0.11 0.16 0.04 -0.01 -0.43 7 1 -0.08 0.03 0.03 0.42 0.54 0.31 0.03 -0.06 -0.03 8 1 -0.08 0.06 0.02 0.19 -0.33 0.02 0.09 -0.19 0.02 9 6 0.01 -0.01 -0.03 0.05 -0.04 0.04 0.07 0.00 -0.06 10 1 0.14 -0.18 0.21 -0.03 -0.02 -0.10 0.22 -0.17 0.24 11 1 -0.26 0.12 0.09 0.22 -0.04 -0.01 -0.26 0.17 0.09 12 6 0.02 0.00 -0.10 -0.05 -0.04 -0.02 0.01 0.00 -0.06 13 1 -0.23 -0.32 0.20 -0.08 -0.09 0.01 0.01 -0.26 0.11 14 1 0.19 0.31 0.24 0.05 -0.10 -0.01 -0.03 0.24 0.10 10 11 12 A A A Frequencies -- 920.6376 924.9028 946.3177 Red. masses -- 3.0903 1.3553 1.3248 Frc consts -- 1.5432 0.6831 0.6990 IR Inten -- 4.4564 23.1861 21.6640 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 -0.02 0.02 -0.02 -0.02 -0.01 -0.01 -0.10 2 6 0.05 0.06 0.04 -0.04 0.03 0.08 -0.02 -0.01 0.09 3 6 0.00 0.00 0.04 0.01 -0.02 -0.05 0.00 0.04 0.03 4 6 0.00 0.04 -0.02 0.00 -0.07 0.00 0.00 0.06 -0.02 5 1 0.08 0.25 -0.28 0.02 -0.01 -0.43 0.03 -0.14 -0.45 6 1 0.38 0.10 0.25 0.01 0.00 0.20 -0.10 0.03 0.50 7 1 -0.03 -0.12 -0.03 0.28 0.18 0.07 -0.05 -0.35 -0.15 8 1 0.01 -0.12 -0.02 0.02 0.56 -0.01 0.15 -0.49 -0.02 9 6 -0.07 0.22 -0.01 -0.05 0.00 0.08 0.01 -0.04 0.01 10 1 0.02 0.49 0.12 -0.22 -0.08 -0.26 -0.04 0.00 -0.07 11 1 -0.08 0.14 0.00 0.30 0.19 0.02 0.08 -0.16 -0.04 12 6 -0.11 -0.30 -0.03 0.01 0.02 -0.06 0.02 0.04 0.02 13 1 -0.18 -0.22 0.00 -0.14 -0.04 0.03 -0.05 0.13 -0.03 14 1 -0.16 -0.16 -0.02 0.15 0.11 0.09 0.11 -0.09 -0.02 13 14 15 A A A Frequencies -- 999.0306 1049.9988 1065.4740 Red. masses -- 1.5816 2.4688 1.2829 Frc consts -- 0.9301 1.6037 0.8581 IR Inten -- 16.4207 1.7496 2.0762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.09 0.14 -0.10 0.08 -0.04 0.02 0.05 2 6 0.03 -0.04 -0.06 0.07 0.00 0.00 -0.03 -0.01 0.00 3 6 0.04 0.07 0.02 -0.01 0.05 0.01 -0.01 -0.01 0.01 4 6 -0.02 0.08 -0.02 0.01 0.04 -0.01 0.01 -0.01 0.00 5 1 0.01 -0.13 0.17 0.08 0.66 -0.10 -0.03 -0.18 0.00 6 1 0.03 -0.03 -0.30 -0.18 -0.23 -0.17 0.00 0.01 -0.12 7 1 0.00 -0.32 -0.16 -0.06 0.01 -0.01 -0.11 0.05 0.03 8 1 0.27 -0.28 -0.03 0.06 -0.08 -0.01 -0.04 -0.02 0.01 9 6 -0.09 0.00 0.08 0.04 -0.16 0.03 -0.02 0.02 0.05 10 1 -0.30 -0.29 -0.34 0.00 0.25 -0.02 -0.01 0.61 0.05 11 1 0.28 0.26 0.04 0.05 -0.18 -0.01 0.08 -0.63 -0.15 12 6 0.03 -0.04 -0.08 -0.20 0.11 -0.09 0.08 0.00 -0.10 13 1 -0.06 -0.21 0.07 -0.41 0.04 0.04 -0.05 -0.13 0.03 14 1 0.14 0.08 0.09 -0.09 0.14 0.01 0.28 0.09 0.09 16 17 18 A A A Frequencies -- 1125.8584 1129.7056 1180.8786 Red. masses -- 1.2305 1.2201 1.2775 Frc consts -- 0.9190 0.9174 1.0496 IR Inten -- 0.3854 1.6035 0.6850 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.06 -0.03 0.02 -0.03 0.04 -0.01 0.00 2 6 0.04 -0.02 0.04 -0.07 0.02 -0.06 -0.01 0.05 -0.02 3 6 -0.01 0.05 -0.03 0.01 -0.05 0.05 -0.01 -0.02 0.01 4 6 0.03 0.04 0.04 -0.01 -0.02 0.01 -0.06 -0.03 -0.05 5 1 0.05 -0.15 0.00 -0.08 0.47 0.04 -0.01 -0.51 0.11 6 1 -0.15 -0.08 0.06 0.07 0.08 0.05 0.54 0.21 0.04 7 1 -0.19 0.16 0.01 0.59 -0.41 -0.07 0.00 -0.06 -0.01 8 1 0.19 0.09 0.02 0.09 -0.01 0.01 -0.13 -0.11 -0.03 9 6 -0.06 -0.03 0.01 0.01 -0.01 0.02 0.06 -0.04 0.06 10 1 -0.10 0.11 -0.06 0.02 0.11 0.04 0.02 0.11 0.01 11 1 -0.04 -0.09 -0.01 0.04 -0.09 -0.01 0.13 0.08 0.06 12 6 -0.02 0.01 0.00 0.02 0.02 -0.01 -0.03 0.04 -0.02 13 1 0.58 -0.41 0.07 0.28 -0.17 0.03 -0.13 0.08 -0.01 14 1 -0.44 0.26 -0.06 -0.19 0.17 -0.02 -0.41 0.32 -0.03 19 20 21 A A A Frequencies -- 1187.2486 1194.1986 1215.5404 Red. masses -- 1.7612 1.1679 1.6254 Frc consts -- 1.4626 0.9813 1.4150 IR Inten -- 10.0608 8.2815 0.7402 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.02 0.00 0.01 0.00 0.04 0.00 0.01 2 6 -0.03 0.02 -0.02 0.01 -0.02 0.00 0.09 -0.01 -0.01 3 6 -0.01 0.01 -0.03 -0.04 0.03 0.01 -0.12 0.12 -0.03 4 6 0.07 0.06 0.13 -0.06 -0.02 -0.06 -0.08 -0.06 0.03 5 1 -0.03 -0.40 0.07 0.00 -0.08 0.02 0.08 -0.36 0.08 6 1 0.35 0.11 -0.01 -0.27 -0.11 0.00 -0.41 -0.19 -0.01 7 1 0.41 -0.14 -0.06 0.04 -0.04 -0.02 0.51 -0.22 -0.11 8 1 0.15 0.11 0.10 -0.16 -0.06 -0.04 0.23 0.17 0.02 9 6 -0.09 -0.09 -0.11 0.05 -0.04 0.02 0.04 0.06 -0.02 10 1 -0.06 0.25 -0.04 0.10 0.52 0.12 0.12 -0.07 0.14 11 1 -0.31 0.09 0.01 0.15 0.59 0.15 -0.01 -0.22 -0.07 12 6 -0.08 0.04 0.01 0.01 0.00 0.01 0.01 -0.04 0.00 13 1 0.06 -0.01 -0.01 0.26 -0.12 0.00 -0.23 0.12 -0.02 14 1 0.37 -0.28 0.03 0.24 -0.12 0.06 -0.17 0.08 -0.03 22 23 24 A A A Frequencies -- 1233.2623 1260.0714 1298.1052 Red. masses -- 1.1907 1.1201 1.2348 Frc consts -- 1.0670 1.0479 1.2260 IR Inten -- 3.0694 21.3825 30.5881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 0.00 0.00 0.04 -0.02 0.00 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.01 3 6 -0.01 -0.03 0.08 0.00 0.00 0.01 0.00 -0.01 0.01 4 6 -0.06 -0.02 -0.05 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 5 1 -0.01 0.04 0.01 0.00 0.00 0.00 -0.01 -0.11 0.02 6 1 0.12 0.06 0.02 0.04 0.01 0.00 0.05 0.00 0.00 7 1 -0.24 0.05 0.09 -0.01 0.01 0.01 -0.02 -0.01 0.00 8 1 0.88 0.25 -0.08 0.06 0.03 -0.01 0.00 -0.01 -0.02 9 6 0.02 -0.02 -0.04 -0.01 0.00 -0.01 -0.03 0.05 0.00 10 1 0.07 0.12 0.06 0.03 0.06 0.07 0.26 -0.34 0.46 11 1 -0.02 0.07 -0.01 0.07 0.06 -0.01 0.56 -0.15 -0.19 12 6 0.00 0.00 0.01 0.06 0.07 0.01 -0.11 0.05 -0.01 13 1 -0.01 0.12 -0.06 -0.36 -0.43 0.40 0.29 -0.18 0.02 14 1 0.07 0.02 0.05 -0.22 -0.47 -0.47 0.25 -0.15 0.04 25 26 27 A A A Frequencies -- 1320.0878 1333.5159 1596.9233 Red. masses -- 1.7770 2.2042 8.0281 Frc consts -- 1.8245 2.3094 12.0623 IR Inten -- 11.3201 3.3173 6.7189 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.01 0.09 0.01 0.01 -0.04 -0.06 -0.01 2 6 -0.06 0.10 -0.03 -0.11 0.19 -0.04 0.03 0.05 0.02 3 6 0.02 -0.06 0.04 0.09 -0.12 0.04 0.46 0.01 -0.28 4 6 -0.03 -0.04 -0.05 0.05 0.05 0.02 -0.51 -0.03 0.28 5 1 -0.06 -0.24 0.05 -0.09 -0.26 0.05 0.07 0.18 -0.05 6 1 -0.29 -0.13 -0.01 -0.63 -0.27 -0.04 0.03 -0.03 -0.01 7 1 -0.03 -0.04 0.03 -0.06 -0.03 0.04 -0.12 -0.03 -0.33 8 1 0.07 -0.02 -0.03 0.06 -0.05 0.01 0.17 -0.16 0.23 9 6 0.13 0.08 0.06 -0.10 -0.06 -0.04 0.04 0.02 -0.02 10 1 -0.20 -0.15 -0.46 0.07 0.07 0.20 0.09 0.19 0.18 11 1 -0.46 -0.18 0.11 0.22 0.13 -0.05 -0.05 -0.03 -0.01 12 6 -0.09 0.03 -0.01 0.06 -0.05 0.01 0.00 0.01 0.01 13 1 0.21 -0.26 0.09 -0.27 0.19 -0.04 0.04 -0.01 -0.01 14 1 0.20 -0.24 -0.04 -0.26 0.16 -0.03 0.06 -0.05 0.01 28 29 30 A A A Frequencies -- 1671.9042 2666.2016 2690.4666 Red. masses -- 8.8434 1.0831 1.0886 Frc consts -- 14.5644 4.5363 4.6426 IR Inten -- 1.1318 13.7860 50.4281 Atom AN X Y Z X Y Z X Y Z 1 6 0.41 0.47 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.30 -0.46 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.07 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.28 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.18 0.21 -0.07 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.11 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.01 0.01 0.03 0.00 0.00 -0.04 0.00 0.00 0.15 9 6 0.01 0.00 0.00 0.01 0.01 -0.03 -0.03 -0.01 0.07 10 1 0.01 -0.01 0.02 -0.24 0.00 0.13 0.54 0.00 -0.29 11 1 -0.01 -0.02 0.00 0.08 -0.08 0.29 -0.18 0.16 -0.60 12 6 -0.05 -0.04 0.00 -0.01 0.00 0.08 0.00 0.00 0.04 13 1 -0.18 0.05 0.05 -0.17 -0.33 -0.51 -0.08 -0.17 -0.26 14 1 -0.22 0.08 -0.09 0.28 0.34 -0.47 0.11 0.15 -0.19 31 32 33 A A A Frequencies -- 2735.2667 2743.1433 2746.8286 Red. masses -- 1.0491 1.0669 1.0675 Frc consts -- 4.6244 4.7303 4.7456 IR Inten -- 30.1449 89.6830 63.9180 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 -0.05 0.01 0.01 -0.05 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 5 1 -0.01 0.00 0.00 0.13 0.00 0.01 0.18 0.00 0.02 6 1 -0.07 0.18 -0.02 -0.24 0.59 -0.08 -0.26 0.65 -0.08 7 1 0.00 -0.02 0.04 0.01 0.08 -0.17 -0.01 -0.04 0.10 8 1 0.00 0.00 -0.07 0.02 0.01 0.67 -0.02 -0.01 -0.59 9 6 0.00 0.01 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 10 1 0.01 0.00 0.00 -0.22 0.00 0.13 0.22 0.00 -0.13 11 1 0.01 -0.01 0.04 -0.02 0.03 -0.10 0.02 -0.03 0.11 12 6 0.03 0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.16 -0.33 -0.58 0.01 0.03 0.04 0.03 0.06 0.11 14 1 -0.28 -0.34 0.54 0.02 0.02 -0.03 0.06 0.08 -0.12 34 35 36 A A A Frequencies -- 2755.6259 2770.5332 2773.3338 Red. masses -- 1.0531 1.0745 1.0785 Frc consts -- 4.7113 4.8596 4.8872 IR Inten -- 38.0425 141.8565 66.3848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 -0.01 3 6 0.00 0.01 -0.02 0.01 0.03 -0.07 0.00 0.00 0.00 4 6 0.01 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 5 1 -0.04 0.00 0.00 -0.04 0.00 0.00 0.97 0.02 0.09 6 1 -0.02 0.04 -0.01 -0.01 0.03 0.00 0.08 -0.19 0.02 7 1 -0.02 -0.12 0.27 -0.07 -0.38 0.84 0.00 -0.02 0.05 8 1 -0.01 -0.01 -0.29 0.01 0.00 0.30 0.00 0.00 0.02 9 6 0.05 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 10 1 -0.54 -0.01 0.33 0.11 0.00 -0.07 -0.03 0.00 0.02 11 1 -0.14 0.16 -0.61 0.04 -0.04 0.17 0.00 0.01 -0.02 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 -0.01 0.01 0.02 0.03 -0.01 -0.02 -0.03 14 1 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.02 -0.02 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 313.45810 389.92655 620.01174 X 0.99980 0.02001 0.00179 Y -0.01999 0.99970 -0.01399 Z -0.00207 0.01395 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27632 0.22213 0.13970 Rotational constants (GHZ): 5.75752 4.62841 2.91082 Zero-point vibrational energy 296059.0 (Joules/Mol) 70.75979 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 238.24 452.28 542.45 723.13 749.77 (Kelvin) 956.33 1079.48 1178.41 1219.30 1324.59 1330.73 1361.54 1437.38 1510.71 1532.98 1619.86 1625.39 1699.02 1708.18 1718.18 1748.89 1774.39 1812.96 1867.68 1899.31 1918.63 2297.61 2405.49 3836.06 3870.98 3935.43 3946.77 3952.07 3964.73 3986.17 3990.20 Zero-point correction= 0.112763 (Hartree/Particle) Thermal correction to Energy= 0.118157 Thermal correction to Enthalpy= 0.119101 Thermal correction to Gibbs Free Energy= 0.084398 Sum of electronic and zero-point Energies= 0.235936 Sum of electronic and thermal Energies= 0.241330 Sum of electronic and thermal Enthalpies= 0.242274 Sum of electronic and thermal Free Energies= 0.207571 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.145 20.904 73.039 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.830 Vibrational 72.367 14.942 8.154 Vibration 1 0.624 1.885 2.485 Vibration 2 0.702 1.646 1.339 Vibration 3 0.748 1.519 1.051 Vibration 4 0.858 1.244 0.652 Vibration 5 0.876 1.203 0.607 Q Log10(Q) Ln(Q) Total Bot 0.151230D-38 -38.820362 -89.387187 Total V=0 0.111395D+14 13.046865 30.041518 Vib (Bot) 0.545018D-51 -51.263589 -118.038776 Vib (Bot) 1 0.121881D+01 0.085936 0.197874 Vib (Bot) 2 0.600005D+00 -0.221845 -0.510817 Vib (Bot) 3 0.480561D+00 -0.318252 -0.732802 Vib (Bot) 4 0.326250D+00 -0.486450 -1.120092 Vib (Bot) 5 0.309429D+00 -0.509439 -1.173027 Vib (V=0) 0.401456D+01 0.603638 1.389928 Vib (V=0) 1 0.181738D+01 0.259446 0.597397 Vib (V=0) 2 0.128103D+01 0.107559 0.247663 Vib (V=0) 3 0.119350D+01 0.076821 0.176888 Vib (V=0) 4 0.109703D+01 0.040217 0.092602 Vib (V=0) 5 0.108800D+01 0.036630 0.084343 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.985434D+05 4.993628 11.498252 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075360 0.000000144 0.000005445 2 6 0.000073319 0.000131358 0.000001710 3 6 0.000040498 -0.000099572 -0.000020156 4 6 0.000017984 0.000040563 -0.000048526 5 1 -0.000010168 -0.000008675 0.000018353 6 1 0.000028065 -0.000033694 -0.000006067 7 1 -0.000008657 0.000011995 0.000009367 8 1 -0.000017445 0.000018065 0.000018660 9 6 -0.000072413 -0.000004339 0.000020856 10 1 0.000013110 0.000010558 -0.000007577 11 1 0.000011805 -0.000007922 0.000014564 12 6 0.000026788 -0.000047077 -0.000028437 13 1 -0.000013818 -0.000016014 0.000019356 14 1 -0.000013707 0.000004610 0.000002453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131358 RMS 0.000037676 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087236 RMS 0.000019359 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 --- 0.00175 0.00760 0.01329 0.01528 0.02118 Eigenvalues --- 0.02272 0.03300 0.03362 0.03599 0.04653 Eigenvalues --- 0.05225 0.05743 0.06286 0.07460 0.07589 Eigenvalues --- 0.09098 0.09192 0.09484 0.09749 0.10507 Eigenvalues --- 0.15077 0.16625 0.23518 0.25063 0.25283 Eigenvalues --- 0.25637 0.26685 0.27194 0.27499 0.27993 Eigenvalues --- 0.29321 0.33558 0.38185 0.40771 0.56730 Eigenvalues --- 0.67763 Angle between quadratic step and forces= 62.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045395 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56526 0.00009 0.00000 0.00015 0.00015 2.56542 R2 2.05517 0.00004 0.00000 0.00015 0.00015 2.05531 R3 2.88866 0.00003 0.00000 -0.00002 -0.00002 2.88864 R4 2.77507 -0.00004 0.00000 -0.00017 -0.00017 2.77491 R5 2.03498 -0.00002 0.00000 -0.00010 -0.00010 2.03488 R6 2.59238 0.00003 0.00000 0.00003 0.00003 2.59241 R7 2.03719 0.00001 0.00000 0.00006 0.00006 2.03725 R8 2.05532 0.00000 0.00000 -0.00013 -0.00013 2.05519 R9 2.81179 0.00004 0.00000 0.00014 0.00014 2.81194 R10 2.07686 -0.00001 0.00000 -0.00006 -0.00006 2.07680 R11 2.08249 0.00002 0.00000 0.00004 0.00004 2.08253 R12 3.00431 0.00003 0.00000 0.00020 0.00020 3.00452 R13 2.08907 0.00002 0.00000 0.00007 0.00007 2.08914 R14 2.09027 0.00000 0.00000 -0.00001 -0.00001 2.09026 A1 2.11859 -0.00002 0.00000 -0.00016 -0.00016 2.11843 A2 2.18436 0.00002 0.00000 0.00012 0.00012 2.18448 A3 1.97983 0.00000 0.00000 0.00002 0.00002 1.97986 A4 1.91005 -0.00003 0.00000 -0.00041 -0.00041 1.90964 A5 2.20026 0.00002 0.00000 0.00015 0.00015 2.20041 A6 2.16840 0.00001 0.00000 0.00020 0.00020 2.16860 A7 1.86958 0.00003 0.00000 0.00027 0.00027 1.86985 A8 2.07960 0.00001 0.00000 0.00006 0.00006 2.07966 A9 2.19709 -0.00002 0.00000 -0.00029 -0.00029 2.19680 A10 2.12244 0.00001 0.00000 0.00041 0.00041 2.12285 A11 1.96240 -0.00001 0.00000 -0.00029 -0.00029 1.96211 A12 2.03262 0.00001 0.00000 0.00025 0.00025 2.03287 A13 2.00551 -0.00001 0.00000 -0.00022 -0.00022 2.00529 A14 2.00098 0.00000 0.00000 -0.00004 -0.00004 2.00094 A15 1.71191 0.00001 0.00000 0.00014 0.00014 1.71204 A16 1.87425 0.00001 0.00000 0.00025 0.00025 1.87450 A17 1.93742 0.00001 0.00000 -0.00001 -0.00001 1.93741 A18 1.93035 -0.00002 0.00000 -0.00016 -0.00016 1.93020 A19 2.03954 -0.00002 0.00000 -0.00003 -0.00003 2.03951 A20 1.89202 0.00002 0.00000 0.00015 0.00015 1.89218 A21 1.88669 0.00001 0.00000 0.00013 0.00013 1.88682 A22 1.89678 -0.00001 0.00000 -0.00017 -0.00017 1.89661 A23 1.87478 0.00000 0.00000 -0.00013 -0.00013 1.87465 A24 1.86701 0.00000 0.00000 0.00005 0.00005 1.86706 D1 -3.02668 0.00002 0.00000 0.00078 0.00078 -3.02590 D2 0.01630 0.00000 0.00000 0.00017 0.00017 0.01647 D3 0.08245 0.00001 0.00000 0.00036 0.00036 0.08280 D4 3.12543 -0.00002 0.00000 -0.00026 -0.00026 3.12516 D5 0.13053 0.00000 0.00000 0.00014 0.00014 0.13067 D6 -2.01882 0.00001 0.00000 0.00026 0.00026 -2.01856 D7 2.24640 0.00000 0.00000 0.00005 0.00005 2.24646 D8 -3.04127 -0.00001 0.00000 -0.00026 -0.00026 -3.04153 D9 1.09256 0.00000 0.00000 -0.00014 -0.00014 1.09242 D10 -0.92539 -0.00002 0.00000 -0.00035 -0.00035 -0.92574 D11 -0.80633 -0.00002 0.00000 -0.00077 -0.00077 -0.80710 D12 1.82801 -0.00001 0.00000 -0.00078 -0.00078 1.82723 D13 2.43168 0.00000 0.00000 -0.00016 -0.00016 2.43152 D14 -1.21716 0.00001 0.00000 -0.00018 -0.00018 -1.21734 D15 -1.01196 0.00001 0.00000 -0.00036 -0.00036 -1.01232 D16 1.52051 0.00003 0.00000 0.00031 0.00031 1.52082 D17 2.68073 -0.00002 0.00000 -0.00050 -0.00050 2.68023 D18 -1.06998 0.00000 0.00000 0.00017 0.00017 -1.06981 D19 3.07521 0.00000 0.00000 0.00055 0.00055 3.07576 D20 0.89114 -0.00001 0.00000 0.00042 0.00042 0.89156 D21 -1.15337 0.00001 0.00000 0.00054 0.00054 -1.15284 D22 -0.64194 0.00001 0.00000 0.00125 0.00125 -0.64068 D23 -2.82600 0.00001 0.00000 0.00112 0.00112 -2.82488 D24 1.41267 0.00003 0.00000 0.00124 0.00124 1.41391 D25 0.33637 0.00000 0.00000 -0.00036 -0.00036 0.33601 D26 2.48327 0.00000 0.00000 -0.00031 -0.00031 2.48295 D27 -1.78576 0.00000 0.00000 -0.00040 -0.00040 -1.78616 D28 2.44259 0.00000 0.00000 -0.00053 -0.00053 2.44205 D29 -1.69370 0.00000 0.00000 -0.00049 -0.00049 -1.69419 D30 0.32046 -0.00001 0.00000 -0.00058 -0.00058 0.31988 D31 -1.76195 0.00000 0.00000 -0.00033 -0.00033 -1.76228 D32 0.38495 0.00001 0.00000 -0.00029 -0.00029 0.38466 D33 2.39911 0.00000 0.00000 -0.00037 -0.00037 2.39874 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001875 0.001800 NO RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-1.216535D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C6H8|JR3915|23-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-3.7993514781,-1.4669785259,-0.2617300449|C,-3.0 753305473,-0.431436541,0.2344492616|C,-3.8608070746,0.2669662591,1.260 0073019|C,-5.1214761212,0.4471762399,0.7499546995|H,-2.0501937094,-0.2 031266914,-0.0034838739|H,-3.3642049413,-2.1800282909,-0.9581259391|H, -3.6144879316,0.1218567882,2.2994424045|H,-5.2887410139,0.9883654937,- 0.1785252713|C,-6.0102299269,-0.7180392171,1.007532399|H,-7.0494584074 ,-0.5902522822,0.6735696359|H,-6.0403424696,-1.0497165834,2.0580096416 |C,-5.2488822914,-1.7835364414,0.106104151|H,-5.2730499297,-2.76270484 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 13:25:39 2018.