Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11200. 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 29-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\hexadiene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.80675 0.87061 0.16915 C 0.68218 0.85397 -0.22802 C 1.38854 2.12542 0.27271 C 0.72448 3.30691 0.2467 C -0.75856 3.34544 -0.17284 C -1.4655 2.19222 -0.26174 H -1.29488 0.04263 -0.30105 H 1.13914 -0.01546 0.19645 H 2.40087 2.08184 0.61649 H 1.23215 4.21258 0.50539 H -1.23241 4.28174 -0.38192 H -2.4784 2.20437 -0.60636 H 0.77125 0.82288 -1.29386 H -0.89795 0.7855 1.23185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5411 estimate D2E/DX2 ! ! R2 R(1,6) 1.5383 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,14) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.5383 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,13) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3556 estimate D2E/DX2 ! ! R9 R(3,9) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.5417 estimate D2E/DX2 ! ! R11 R(4,10) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3556 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(6,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.5385 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.6117 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.722 estimate D2E/DX2 ! ! A4 A(6,1,7) 110.2656 estimate D2E/DX2 ! ! A5 A(6,1,14) 108.0614 estimate D2E/DX2 ! ! A6 A(7,1,14) 109.6334 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.5385 estimate D2E/DX2 ! ! A8 A(1,2,8) 108.6117 estimate D2E/DX2 ! ! A9 A(1,2,13) 109.722 estimate D2E/DX2 ! ! A10 A(3,2,8) 110.2656 estimate D2E/DX2 ! ! A11 A(3,2,13) 108.0614 estimate D2E/DX2 ! ! A12 A(8,2,13) 109.6334 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.2886 estimate D2E/DX2 ! ! A14 A(2,3,9) 120.3553 estimate D2E/DX2 ! ! A15 A(4,3,9) 120.3409 estimate D2E/DX2 ! ! A16 A(3,4,5) 119.8834 estimate D2E/DX2 ! ! A17 A(3,4,10) 120.0436 estimate D2E/DX2 ! ! A18 A(5,4,10) 120.0688 estimate D2E/DX2 ! ! A19 A(4,5,6) 119.8834 estimate D2E/DX2 ! ! A20 A(4,5,11) 120.0688 estimate D2E/DX2 ! ! A21 A(6,5,11) 120.0436 estimate D2E/DX2 ! ! A22 A(1,6,5) 119.2886 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.3553 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.3409 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 51.5413 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 172.6366 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -67.5379 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 172.6366 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -66.2681 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 53.5574 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -67.5379 estimate D2E/DX2 ! ! D8 D(14,1,2,8) 53.5574 estimate D2E/DX2 ! ! D9 D(14,1,2,13) 173.3829 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -37.3331 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 144.0834 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -157.4415 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 23.975 estimate D2E/DX2 ! ! D14 D(14,1,6,5) 82.7473 estimate D2E/DX2 ! ! D15 D(14,1,6,12) -95.8362 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -37.3331 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 144.0834 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -157.4415 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 23.975 estimate D2E/DX2 ! ! D20 D(13,2,3,4) 82.7473 estimate D2E/DX2 ! ! D21 D(13,2,3,9) -95.8362 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 4.9542 estimate D2E/DX2 ! ! D23 D(2,3,4,10) -174.2995 estimate D2E/DX2 ! ! D24 D(9,3,4,5) -176.4621 estimate D2E/DX2 ! ! D25 D(9,3,4,10) 4.2843 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 12.8327 estimate D2E/DX2 ! ! D27 D(3,4,5,11) -167.9138 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -167.9138 estimate D2E/DX2 ! ! D29 D(10,4,5,11) 11.3396 estimate D2E/DX2 ! ! D30 D(4,5,6,1) 4.9542 estimate D2E/DX2 ! ! D31 D(4,5,6,12) -176.4621 estimate D2E/DX2 ! ! D32 D(11,5,6,1) -174.2995 estimate D2E/DX2 ! ! D33 D(11,5,6,12) 4.2843 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 -0.806747 0.870609 0.169145 2 6 0 0.682180 0.853968 -0.228023 3 6 0 1.388543 2.125422 0.272706 4 6 0 0.724477 3.306911 0.246699 5 6 0 -0.758560 3.345443 -0.172840 6 6 0 -1.465496 2.192224 -0.261736 7 1 0 -1.294879 0.042633 -0.301049 8 1 0 1.139144 -0.015462 0.196449 9 1 0 2.400874 2.081836 0.616488 10 1 0 1.232151 4.212584 0.505395 11 1 0 -1.232412 4.281740 -0.381920 12 1 0 -2.478404 2.204369 -0.606365 13 1 0 0.771250 0.822880 -1.293856 14 1 0 -0.897951 0.785497 1.231848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541079 0.000000 3 C 2.530727 1.538270 0.000000 4 C 2.878581 2.498816 1.355572 0.000000 5 C 2.498816 2.878581 2.509386 1.541719 0.000000 6 C 1.538270 2.530727 2.904416 2.509386 1.355572 7 H 1.070000 2.138308 3.444991 3.877285 3.348527 8 H 2.138308 1.070000 2.156710 3.348527 3.877285 9 H 3.457748 2.274812 1.070000 2.108994 3.493103 10 H 3.929245 3.481476 2.105908 1.070000 2.274833 11 H 3.481476 3.929245 3.456536 2.274833 1.070000 12 H 2.274812 3.457748 3.966394 3.493103 2.108994 13 H 2.152377 1.070000 2.128798 2.923338 3.155997 14 H 1.070000 2.152377 2.818405 3.155997 2.923338 6 7 8 9 10 6 C 0.000000 7 H 2.156710 0.000000 8 H 3.444991 2.485025 0.000000 9 H 3.966394 4.319585 2.483355 0.000000 10 H 3.456536 4.942138 4.240338 2.432764 0.000000 11 H 2.105908 4.240338 4.942138 4.363159 2.620339 12 H 1.070000 2.483355 4.319585 5.031674 4.363159 13 H 2.818405 2.421434 1.749050 2.808925 3.865207 14 H 2.128798 1.749050 2.421434 3.597417 4.099999 11 12 13 14 11 H 0.000000 12 H 2.432764 0.000000 13 H 4.099999 3.597417 0.000000 14 H 3.865207 2.808925 3.027674 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.260148 -0.725296 -1.197064 2 6 0 -0.260148 0.725296 -1.197064 3 6 0 0.147156 1.444733 0.100160 4 6 0 0.147156 0.756683 1.268134 5 6 0 -0.147156 -0.756683 1.268134 6 6 0 -0.147156 -1.444733 0.100160 7 1 0 -0.146287 -1.233871 -2.046218 8 1 0 0.146287 1.233871 -2.046218 9 1 0 0.405672 2.482915 0.084431 10 1 0 0.339301 1.265472 2.189608 11 1 0 -0.339301 -1.265472 2.189608 12 1 0 -0.405672 -2.482915 0.084431 13 1 0 -1.328568 0.725679 -1.255195 14 1 0 1.328568 -0.725679 -1.255195 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005125 4.9030843 2.6467008 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.491608671961 -1.370610376453 -2.262123564354 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 -0.491608671961 1.370610376453 -2.262123564354 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 0.278083786652 2.730149156076 0.189274324444 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 0.278083786652 1.429924318965 2.396425384496 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.278083786652 -1.429924318965 2.396425384496 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -0.278083786652 -2.730149156076 0.189274324444 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.276443140981 -2.331677700337 -3.866791192843 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.276443140981 2.331677700337 -3.866791192843 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 0.766608618881 4.692028905325 0.159551501311 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 0.641186070396 2.391394894027 4.137759127705 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 29 - 29 -0.641186070396 -2.391394894027 4.137759127705 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 H12 Shell 12 S 6 bf 30 - 30 -0.766608618881 -4.692028905325 0.159551501311 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.510629312273 1.371335107891 -2.371973888831 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 2.510629312273 -1.371335107891 -2.371973888831 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 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6876461985 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 15 Cut=1.00D-07 Err=3.27D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.432936471688E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07241 -0.94547 -0.94523 -0.80164 -0.74859 Alpha occ. eigenvalues -- -0.63155 -0.63116 -0.55451 -0.52081 -0.51801 Alpha occ. eigenvalues -- -0.48802 -0.47556 -0.43161 -0.41567 -0.40457 Alpha occ. eigenvalues -- -0.33172 Alpha virt. eigenvalues -- 0.02021 0.07225 0.14152 0.14808 0.15846 Alpha virt. eigenvalues -- 0.16761 0.20746 0.21260 0.21685 0.22102 Alpha virt. eigenvalues -- 0.23167 0.23237 0.23601 0.23926 0.24455 Alpha virt. eigenvalues -- 0.24622 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07241 -0.94547 -0.94523 -0.80164 -0.74859 1 1 C 1S 0.41450 -0.35420 -0.21433 0.38182 -0.11253 2 1PX -0.03650 0.01529 0.00577 0.08547 -0.01712 3 1PY 0.06379 -0.07455 0.13270 -0.18644 -0.14645 4 1PZ 0.06792 0.09796 -0.07280 -0.03524 0.15926 5 2 C 1S 0.41450 -0.35420 0.21433 -0.38182 -0.11253 6 1PX 0.03650 -0.01529 0.00577 0.08547 0.01712 7 1PY -0.06379 0.07455 0.13270 -0.18644 0.14645 8 1PZ 0.06792 0.09796 0.07280 0.03524 0.15926 9 3 C 1S 0.34867 0.14233 0.46617 0.01611 0.36116 10 1PX -0.02328 0.02061 -0.00772 0.07250 0.02861 11 1PY -0.11389 -0.02749 -0.00597 -0.00178 0.16341 12 1PZ -0.00823 0.22486 0.05330 0.28258 -0.03705 13 4 C 1S 0.29914 0.43009 0.28676 0.26149 -0.24527 14 1PX -0.01451 -0.01050 0.01391 0.04711 0.02655 15 1PY -0.02504 -0.04062 0.18183 0.15038 0.23252 16 1PZ -0.11795 -0.00735 -0.10916 0.01226 -0.22977 17 5 C 1S 0.29914 0.43009 -0.28676 -0.26149 -0.24527 18 1PX 0.01451 0.01050 0.01391 0.04711 -0.02655 19 1PY 0.02504 0.04062 0.18183 0.15038 -0.23252 20 1PZ -0.11795 -0.00735 0.10916 -0.01226 -0.22977 21 6 C 1S 0.34867 0.14233 -0.46617 -0.01611 0.36116 22 1PX 0.02328 -0.02061 -0.00772 0.07250 -0.02861 23 1PY 0.11389 0.02749 -0.00597 -0.00178 -0.16341 24 1PZ -0.00823 0.22486 -0.05330 -0.28258 -0.03705 25 7 H 1S 0.16295 -0.18999 -0.10489 0.22610 -0.08175 26 8 H 1S 0.16295 -0.18999 0.10489 -0.22610 -0.08175 27 9 H 1S 0.11313 0.05407 0.21570 0.01093 0.27021 28 10 H 1S 0.09001 0.19076 0.13084 0.17192 -0.17029 29 11 H 1S 0.09001 0.19076 -0.13084 -0.17192 -0.17029 30 12 H 1S 0.11313 0.05407 -0.21570 -0.01093 0.27021 31 13 H 1S 0.17703 -0.15798 0.09391 -0.22666 -0.06696 32 14 H 1S 0.17703 -0.15798 -0.09391 0.22666 -0.06696 6 7 8 9 10 O O O O O Eigenvalues -- -0.63155 -0.63116 -0.55451 -0.52081 -0.51801 1 1 C 1S 0.02063 0.14214 -0.08638 -0.00325 0.03799 2 1PX 0.00520 0.31737 0.35388 -0.09535 -0.15687 3 1PY -0.11335 0.05226 0.15966 0.29392 -0.04637 4 1PZ -0.27291 -0.09134 0.20211 -0.27215 0.14930 5 2 C 1S 0.02063 -0.14214 0.08638 -0.00325 -0.03799 6 1PX -0.00520 0.31737 0.35388 0.09535 -0.15687 7 1PY 0.11335 0.05226 0.15966 -0.29392 -0.04637 8 1PZ -0.27291 0.09134 -0.20211 -0.27215 -0.14930 9 3 C 1S 0.01302 0.21473 -0.13249 -0.03501 -0.05288 10 1PX 0.07362 0.10776 0.12525 0.11402 0.08970 11 1PY 0.33566 0.16105 -0.06317 -0.07113 0.46208 12 1PZ 0.02626 -0.15008 -0.07307 0.38034 -0.02916 13 4 C 1S 0.03510 -0.22327 0.11514 -0.01041 -0.05698 14 1PX 0.05912 0.01006 0.14215 0.07073 0.05512 15 1PY 0.19560 -0.10584 0.02545 0.28547 0.01032 16 1PZ 0.30831 -0.14023 0.19853 -0.24910 0.28270 17 5 C 1S 0.03510 0.22327 -0.11514 -0.01041 0.05698 18 1PX -0.05912 0.01006 0.14215 -0.07073 0.05512 19 1PY -0.19560 -0.10584 0.02545 -0.28547 0.01032 20 1PZ 0.30831 0.14023 -0.19853 -0.24910 -0.28270 21 6 C 1S 0.01302 -0.21473 0.13249 -0.03501 0.05288 22 1PX -0.07362 0.10776 0.12525 -0.11402 0.08970 23 1PY -0.33566 0.16105 -0.06317 0.07113 0.46208 24 1PZ 0.02626 0.15008 0.07307 0.38034 0.02916 25 7 H 1S 0.18958 0.02123 -0.30617 0.07903 -0.00934 26 8 H 1S 0.18958 -0.02123 0.30617 0.07903 0.00934 27 9 H 1S 0.22942 0.23186 -0.09343 -0.06269 0.32014 28 10 H 1S 0.25683 -0.22250 0.21089 -0.06346 0.15958 29 11 H 1S 0.25683 0.22250 -0.21089 -0.06346 -0.15958 30 12 H 1S 0.22942 -0.23186 0.09343 -0.06269 -0.32014 31 13 H 1S 0.02643 -0.27801 -0.19474 -0.06030 0.09972 32 14 H 1S 0.02643 0.27801 0.19474 -0.06030 -0.09972 11 12 13 14 15 O O O O O Eigenvalues -- -0.48802 -0.47556 -0.43161 -0.41567 -0.40457 1 1 C 1S 0.07958 -0.02655 0.00676 -0.00745 -0.03011 2 1PX 0.05838 0.47677 -0.05326 0.16376 -0.11238 3 1PY 0.34098 -0.20041 -0.04573 0.34776 -0.04282 4 1PZ 0.29697 -0.05371 0.38125 -0.05625 -0.12347 5 2 C 1S 0.07958 -0.02655 -0.00676 -0.00745 0.03011 6 1PX -0.05838 -0.47677 -0.05326 -0.16376 -0.11238 7 1PY -0.34098 0.20041 -0.04573 -0.34776 -0.04282 8 1PZ 0.29697 -0.05371 -0.38125 -0.05625 0.12347 9 3 C 1S -0.01061 -0.03750 -0.03280 -0.02000 0.02838 10 1PX -0.03012 -0.17572 0.17144 0.08198 0.35674 11 1PY -0.01658 -0.02127 0.04422 0.29528 -0.12814 12 1PZ -0.03853 0.17671 0.34989 0.07481 -0.11375 13 4 C 1S -0.07558 0.00283 -0.02085 0.02393 -0.00005 14 1PX 0.06734 -0.06581 0.07519 -0.06172 0.52194 15 1PY 0.31148 0.14574 -0.00026 -0.33340 -0.11256 16 1PZ 0.21174 -0.08636 -0.29823 -0.03095 -0.03198 17 5 C 1S -0.07558 0.00283 0.02085 0.02393 0.00005 18 1PX -0.06734 0.06581 0.07519 0.06172 0.52194 19 1PY -0.31148 -0.14574 -0.00026 0.33340 -0.11256 20 1PZ 0.21174 -0.08636 0.29823 -0.03095 0.03198 21 6 C 1S -0.01061 -0.03750 0.03280 -0.02000 -0.02838 22 1PX 0.03012 0.17572 0.17144 -0.08198 0.35674 23 1PY 0.01658 0.02127 0.04422 -0.29528 -0.12814 24 1PZ -0.03853 0.17671 -0.34989 0.07481 0.11375 25 7 H 1S -0.27917 -0.04491 -0.21141 -0.15869 0.12331 26 8 H 1S -0.27917 -0.04491 0.21141 -0.15869 -0.12331 27 9 H 1S -0.02407 -0.07863 0.03936 0.25791 -0.01355 28 10 H 1S 0.21666 -0.01638 -0.22515 -0.15023 0.01362 29 11 H 1S 0.21666 -0.01638 0.22515 -0.15023 -0.01362 30 12 H 1S -0.02407 -0.07863 -0.03936 0.25791 0.01355 31 13 H 1S 0.07394 0.35138 0.05353 0.13545 0.10133 32 14 H 1S 0.07394 0.35138 -0.05353 0.13545 -0.10133 16 17 18 19 20 O V V V V Eigenvalues -- -0.33172 0.02021 0.07225 0.14152 0.14808 1 1 C 1S -0.01699 -0.03195 0.01833 0.04266 0.15588 2 1PX 0.13808 -0.00414 -0.01475 -0.04419 -0.12620 3 1PY -0.09087 -0.07166 0.02485 0.49675 -0.16276 4 1PZ 0.02217 0.00244 0.00370 -0.19160 0.39609 5 2 C 1S -0.01699 0.03195 0.01833 -0.04266 0.15588 6 1PX -0.13808 -0.00414 0.01475 -0.04419 0.12620 7 1PY 0.09087 -0.07166 -0.02485 0.49675 0.16276 8 1PZ 0.02217 -0.00244 0.00370 0.19160 0.39609 9 3 C 1S -0.01265 -0.00113 -0.00968 -0.11976 -0.20793 10 1PX 0.49207 0.52352 -0.42158 0.12327 0.09332 11 1PY -0.12370 -0.12847 0.11100 0.15457 0.14679 12 1PZ -0.07680 -0.09589 0.05269 0.17654 0.39569 13 4 C 1S 0.00062 0.00352 0.00547 -0.12141 0.00645 14 1PX 0.42950 -0.42292 0.53496 0.02792 0.00527 15 1PY -0.06188 0.07249 -0.10602 0.29453 -0.01811 16 1PZ -0.03370 0.04958 -0.06276 -0.00765 0.09520 17 5 C 1S 0.00062 -0.00352 0.00547 0.12141 0.00645 18 1PX -0.42950 -0.42292 -0.53496 0.02792 -0.00527 19 1PY 0.06188 0.07249 0.10602 0.29453 0.01811 20 1PZ -0.03370 -0.04958 -0.06276 0.00765 0.09520 21 6 C 1S -0.01265 0.00113 -0.00968 0.11976 -0.20793 22 1PX -0.49207 0.52352 0.42158 0.12327 -0.09332 23 1PY 0.12370 -0.12847 -0.11100 0.15457 -0.14679 24 1PZ -0.07680 0.09589 0.05269 -0.17654 0.39569 25 7 H 1S -0.03543 0.03824 0.01939 0.07590 0.12671 26 8 H 1S -0.03543 -0.03824 0.01939 -0.07590 0.12671 27 9 H 1S -0.01225 0.01566 0.00109 -0.12864 0.03112 28 10 H 1S 0.02343 0.02017 0.00807 -0.05803 -0.13680 29 11 H 1S 0.02343 -0.02017 0.00807 0.05803 -0.13680 30 12 H 1S -0.01225 -0.01566 0.00109 0.12864 0.03112 31 13 H 1S 0.13042 0.07315 -0.06370 0.01242 0.03372 32 14 H 1S 0.13042 -0.07315 -0.06370 -0.01242 0.03372 21 22 23 24 25 V V V V V Eigenvalues -- 0.15846 0.16761 0.20746 0.21260 0.21685 1 1 C 1S -0.21337 -0.20175 -0.08820 -0.02425 -0.08555 2 1PX 0.20782 0.20968 0.08977 0.31196 0.21541 3 1PY -0.37126 -0.02998 0.07459 0.04846 0.10100 4 1PZ -0.11739 -0.31441 -0.04570 0.18949 0.15038 5 2 C 1S 0.21337 0.20175 -0.08820 0.02425 -0.08555 6 1PX 0.20782 0.20968 -0.08977 0.31196 -0.21541 7 1PY -0.37126 -0.02998 -0.07459 0.04846 -0.10100 8 1PZ 0.11739 0.31441 -0.04570 -0.18949 0.15038 9 3 C 1S -0.01944 -0.17760 0.31591 -0.10662 -0.17080 10 1PX -0.01779 0.04002 -0.03196 -0.03361 -0.03348 11 1PY 0.06454 0.04014 -0.26063 0.16277 -0.22542 12 1PZ 0.05943 0.34328 0.20987 -0.18134 0.00151 13 4 C 1S -0.25558 0.12543 -0.16692 0.24498 -0.13437 14 1PX 0.09667 -0.04325 0.03996 0.00982 -0.03994 15 1PY 0.40769 -0.30016 -0.11176 0.03973 -0.05818 16 1PZ 0.00220 0.11266 0.41793 -0.13438 -0.13553 17 5 C 1S 0.25558 -0.12543 -0.16692 -0.24498 -0.13437 18 1PX 0.09667 -0.04325 -0.03996 0.00982 0.03994 19 1PY 0.40769 -0.30016 0.11176 0.03973 0.05818 20 1PZ -0.00220 -0.11266 0.41793 0.13438 -0.13553 21 6 C 1S 0.01944 0.17760 0.31591 0.10662 -0.17080 22 1PX -0.01779 0.04002 0.03196 -0.03361 0.03348 23 1PY 0.06454 0.04014 0.26063 0.16277 0.22542 24 1PZ -0.05943 -0.34328 0.20987 0.18134 0.00151 25 7 H 1S -0.03506 -0.01972 0.10842 0.32347 0.30525 26 8 H 1S 0.03506 0.01972 0.10842 -0.32347 0.30525 27 9 H 1S -0.06225 0.15349 0.00823 -0.05844 0.33661 28 10 H 1S 0.00721 -0.08928 -0.18517 -0.10634 0.24434 29 11 H 1S -0.00721 0.08928 -0.18517 0.10634 0.24434 30 12 H 1S 0.06225 -0.15349 0.00823 0.05844 0.33661 31 13 H 1S 0.07240 0.10327 -0.03154 0.30473 -0.15737 32 14 H 1S -0.07240 -0.10327 -0.03154 -0.30473 -0.15737 26 27 28 29 30 V V V V V Eigenvalues -- 0.22102 0.23167 0.23237 0.23601 0.23926 1 1 C 1S -0.11177 0.06940 -0.08552 -0.18664 -0.11736 2 1PX -0.18277 -0.25656 0.01125 -0.22190 -0.02637 3 1PY -0.09403 -0.15466 0.09713 0.02951 0.04519 4 1PZ -0.14912 -0.15845 0.06307 0.04727 0.18594 5 2 C 1S 0.11177 0.06940 0.08552 -0.18664 0.11736 6 1PX -0.18277 0.25656 0.01125 0.22190 -0.02637 7 1PY -0.09403 0.15466 0.09713 -0.02951 0.04519 8 1PZ 0.14912 -0.15845 -0.06307 0.04727 -0.18594 9 3 C 1S -0.25965 -0.14477 -0.28000 0.15008 0.07840 10 1PX 0.02241 -0.08125 -0.07194 0.00668 -0.04196 11 1PY 0.13003 -0.27841 -0.26036 0.07735 -0.22286 12 1PZ -0.21307 0.09325 -0.01176 0.11705 0.06889 13 4 C 1S 0.32793 -0.07161 -0.12992 -0.25793 0.02584 14 1PX 0.01262 0.01188 0.00265 -0.04044 0.05987 15 1PY 0.15866 -0.02477 0.08467 -0.19522 0.13821 16 1PZ -0.12257 0.02913 -0.21896 -0.10907 0.39353 17 5 C 1S -0.32793 -0.07161 0.12992 -0.25793 -0.02584 18 1PX 0.01262 -0.01188 0.00265 0.04044 0.05987 19 1PY 0.15866 0.02477 0.08467 0.19522 0.13821 20 1PZ 0.12257 0.02913 0.21896 -0.10907 -0.39353 21 6 C 1S 0.25965 -0.14477 0.28000 0.15008 -0.07840 22 1PX 0.02241 0.08125 -0.07194 -0.00668 -0.04196 23 1PY 0.13003 0.27841 -0.26036 -0.07735 -0.22286 24 1PZ 0.21307 0.09325 0.01176 0.11705 -0.06889 25 7 H 1S -0.13465 -0.31348 0.15062 0.08339 0.20402 26 8 H 1S 0.13465 -0.31348 -0.15062 0.08339 -0.20402 27 9 H 1S 0.07491 0.35658 0.42547 -0.17125 0.13906 28 10 H 1S -0.23064 0.03298 0.22216 0.34351 -0.36845 29 11 H 1S 0.23064 0.03298 -0.22216 0.34351 0.36845 30 12 H 1S -0.07491 0.35658 -0.42547 -0.17125 -0.13906 31 13 H 1S -0.26069 0.18259 -0.05080 0.31324 -0.10797 32 14 H 1S 0.26069 0.18259 0.05080 0.31324 0.10797 31 32 V V Eigenvalues -- 0.24455 0.24622 1 1 C 1S 0.39367 -0.32072 2 1PX 0.07721 -0.16356 3 1PY 0.00585 0.12805 4 1PZ -0.12384 0.09057 5 2 C 1S -0.39367 -0.32072 6 1PX 0.07721 0.16356 7 1PY 0.00585 -0.12805 8 1PZ 0.12384 0.09057 9 3 C 1S -0.06701 -0.09209 10 1PX -0.05410 -0.06269 11 1PY -0.17637 -0.05026 12 1PZ -0.09127 -0.18072 13 4 C 1S 0.04112 0.20027 14 1PX 0.03824 0.04636 15 1PY 0.13554 0.15649 16 1PZ 0.08873 0.05452 17 5 C 1S -0.04112 0.20027 18 1PX 0.03824 -0.04636 19 1PY 0.13554 -0.15649 20 1PZ -0.08873 0.05452 21 6 C 1S 0.06701 -0.09209 22 1PX -0.05410 0.06269 23 1PY -0.17637 0.05026 24 1PZ 0.09127 -0.18072 25 7 H 1S -0.29628 0.23560 26 8 H 1S 0.29628 0.23560 27 9 H 1S 0.18172 0.10223 28 10 H 1S -0.14693 -0.23310 29 11 H 1S 0.14693 -0.23310 30 12 H 1S -0.18172 0.10223 31 13 H 1S 0.32411 0.32890 32 14 H 1S -0.32411 0.32890 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.07908 2 1PX 0.02645 1.12191 3 1PY -0.01866 0.02325 1.00521 4 1PZ -0.04088 0.03131 0.04087 1.04294 5 2 C 1S 0.19194 -0.14557 0.40844 0.02444 1.07908 6 1PX 0.14557 -0.02843 0.26650 0.00570 -0.02645 7 1PY -0.40844 0.26650 -0.65855 -0.01953 0.01866 8 1PZ 0.02444 -0.00570 0.01953 0.08847 -0.04088 9 3 C 1S -0.00103 -0.00934 -0.00655 -0.00795 0.21849 10 1PX 0.00387 0.01481 0.02102 0.01769 -0.10676 11 1PY 0.00221 -0.00448 0.00869 -0.01019 -0.20042 12 1PZ -0.00091 0.00317 0.01300 0.01247 -0.34545 13 4 C 1S -0.02374 0.01183 -0.00512 -0.02033 -0.00132 14 1PX -0.02596 0.00306 -0.05269 0.00190 0.00987 15 1PY 0.02077 -0.01001 -0.01047 0.02790 0.00084 16 1PZ 0.01473 -0.00750 0.01962 -0.00051 0.01202 17 5 C 1S -0.00132 -0.00395 -0.00358 -0.00883 -0.02374 18 1PX -0.00987 -0.05786 0.00446 -0.01153 0.02596 19 1PY -0.00084 0.01145 0.00638 0.01856 -0.02077 20 1PZ 0.01202 -0.01269 -0.01837 0.02787 0.01473 21 6 C 1S 0.21849 -0.13806 -0.21320 0.41125 -0.00103 22 1PX 0.10676 0.07072 -0.08576 0.17505 -0.00387 23 1PY 0.20042 -0.12301 -0.08906 0.30894 -0.00221 24 1PZ -0.34545 0.20438 0.31259 -0.50027 -0.00091 25 7 H 1S 0.52246 -0.33323 -0.39782 -0.65506 -0.00866 26 8 H 1S -0.00866 0.00286 -0.00172 -0.00959 0.52246 27 9 H 1S 0.02506 -0.01440 0.05051 0.00218 -0.02215 28 10 H 1S 0.00939 -0.00341 0.00230 0.00544 0.04185 29 11 H 1S 0.04185 -0.02297 -0.03637 0.07077 0.00939 30 12 H 1S -0.02215 0.01798 0.01963 -0.03114 0.02506 31 13 H 1S 0.00536 0.00867 -0.00023 0.00682 0.51842 32 14 H 1S 0.51842 0.83211 0.00902 -0.03306 0.00536 6 7 8 9 10 6 1PX 1.12191 7 1PY 0.02325 1.00521 8 1PZ -0.03131 -0.04087 1.04294 9 3 C 1S 0.13806 0.21320 0.41125 1.12330 10 1PX 0.07072 -0.08576 -0.17505 0.01007 0.99633 11 1PY -0.12301 -0.08906 -0.30894 0.05901 0.00722 12 1PZ -0.20438 -0.31259 -0.50027 -0.02055 -0.00189 13 4 C 1S 0.00395 0.00358 -0.00883 0.31271 -0.00254 14 1PX -0.05786 0.00446 0.01153 -0.00223 0.91070 15 1PY 0.01145 0.00638 -0.01856 0.23611 -0.15483 16 1PZ 0.01269 0.01837 0.02787 -0.44711 -0.09140 17 5 C 1S -0.01183 0.00512 -0.02033 -0.00086 0.00385 18 1PX 0.00306 -0.05269 -0.00190 0.00223 -0.00577 19 1PY -0.01001 -0.01047 -0.02790 -0.00669 0.00287 20 1PZ 0.00750 -0.01962 -0.00051 0.00559 0.01137 21 6 C 1S 0.00934 0.00655 -0.00795 -0.02035 -0.00541 22 1PX 0.01481 0.02102 -0.01769 0.00541 -0.20706 23 1PY -0.00448 0.00869 0.01019 -0.01654 0.04348 24 1PZ -0.00317 -0.01300 0.01247 0.00469 -0.04806 25 7 H 1S -0.00286 0.00172 -0.00959 0.03803 -0.02635 26 8 H 1S 0.33323 0.39782 -0.65506 -0.00515 0.02146 27 9 H 1S -0.01798 -0.01963 -0.03114 0.58480 0.17730 28 10 H 1S 0.02297 0.03637 0.07077 -0.01800 -0.00266 29 11 H 1S 0.00341 -0.00230 0.00544 0.03248 0.01948 30 12 H 1S 0.01440 -0.05051 0.00218 0.00764 0.00514 31 13 H 1S -0.83211 -0.00902 -0.03306 0.00254 -0.04030 32 14 H 1S -0.00867 0.00023 0.00682 -0.00577 0.02864 11 12 13 14 15 11 1PY 1.04646 12 1PZ -0.00975 0.97664 13 4 C 1S -0.27584 0.42819 1.11929 14 1PX -0.19118 -0.11822 0.01035 1.02101 15 1PY -0.02514 0.33671 0.01641 -0.00386 0.97928 16 1PZ 0.35539 -0.41346 0.06099 0.01201 0.02654 17 5 C 1S 0.01477 -0.00639 0.24971 -0.09242 -0.45338 18 1PX 0.00873 -0.01183 0.09242 0.19434 -0.18027 19 1PY 0.02185 -0.02223 0.45338 -0.18027 -0.65808 20 1PZ 0.00722 0.00562 -0.00373 0.00267 -0.00739 21 6 C 1S 0.01654 0.00469 -0.00086 -0.00223 0.00669 22 1PX 0.04348 0.04806 -0.00385 -0.00577 0.00287 23 1PY 0.00098 -0.00546 -0.01477 0.00873 0.02185 24 1PZ 0.00546 -0.01043 -0.00639 0.01183 0.02223 25 7 H 1S -0.02410 -0.04513 0.00810 0.01364 -0.00632 26 8 H 1S 0.00182 -0.00418 0.03216 -0.04168 0.02981 27 9 H 1S 0.76867 -0.03349 -0.01917 0.00514 -0.00129 28 10 H 1S 0.01738 -0.00931 0.58488 0.14900 0.34998 29 11 H 1S -0.02979 0.03647 -0.02326 0.00247 0.03505 30 12 H 1S -0.00470 -0.00386 0.04832 -0.01926 -0.07635 31 13 H 1S 0.00879 0.00764 0.00444 0.09336 -0.01510 32 14 H 1S -0.00254 0.00283 0.00243 0.00313 -0.00338 16 17 18 19 20 16 1PZ 1.03854 17 5 C 1S -0.00373 1.11929 18 1PX -0.00267 -0.01035 1.02101 19 1PY 0.00739 -0.01641 -0.00386 0.97928 20 1PZ 0.07445 0.06099 -0.01201 -0.02654 1.03854 21 6 C 1S 0.00559 0.31271 0.00223 -0.23611 -0.44711 22 1PX -0.01137 0.00254 0.91070 -0.15483 0.09140 23 1PY -0.00722 0.27584 -0.19118 -0.02514 -0.35539 24 1PZ 0.00562 0.42819 0.11822 -0.33671 -0.41346 25 7 H 1S -0.00495 0.03216 0.04168 -0.02981 -0.03266 26 8 H 1S -0.03266 0.00810 -0.01364 0.00632 -0.00495 27 9 H 1S 0.01874 0.04832 0.01926 0.07635 -0.00016 28 10 H 1S 0.69193 -0.02326 -0.00247 -0.03505 0.00106 29 11 H 1S 0.00106 0.58488 -0.14900 -0.34998 0.69193 30 12 H 1S -0.00016 -0.01917 -0.00514 0.00129 0.01874 31 13 H 1S -0.01632 0.00243 -0.00313 0.00338 -0.00144 32 14 H 1S -0.00144 0.00444 -0.09336 0.01510 -0.01632 21 22 23 24 25 21 6 C 1S 1.12330 22 1PX -0.01007 0.99633 23 1PY -0.05901 0.00722 1.04646 24 1PZ -0.02055 0.00189 0.00975 0.97664 25 7 H 1S -0.00515 -0.02146 -0.00182 -0.00418 0.86841 26 8 H 1S 0.03803 0.02635 0.02410 -0.04513 0.00322 27 9 H 1S 0.00764 -0.00514 0.00470 -0.00386 -0.01048 28 10 H 1S 0.03248 -0.01948 0.02979 0.03647 0.00585 29 11 H 1S -0.01800 0.00266 -0.01738 -0.00931 -0.00873 30 12 H 1S 0.58480 -0.17730 -0.76867 -0.03349 -0.01204 31 13 H 1S -0.00577 -0.02864 0.00254 0.00283 -0.01017 32 14 H 1S 0.00254 0.04030 -0.00879 0.00764 0.01835 26 27 28 29 30 26 8 H 1S 0.86841 27 9 H 1S -0.01204 0.86418 28 10 H 1S -0.00873 -0.00946 0.86162 29 11 H 1S 0.00585 -0.01286 -0.00639 0.86162 30 12 H 1S -0.01048 0.01074 -0.01286 -0.00946 0.86418 31 13 H 1S 0.01835 0.02268 0.00027 0.00288 0.00598 32 14 H 1S -0.01017 0.00598 0.00288 0.00027 0.02268 31 32 31 13 H 1S 0.85579 32 14 H 1S 0.06185 0.85579 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.07908 2 1PX 0.00000 1.12191 3 1PY 0.00000 0.00000 1.00521 4 1PZ 0.00000 0.00000 0.00000 1.04294 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.07908 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 1.12191 7 1PY 0.00000 1.00521 8 1PZ 0.00000 0.00000 1.04294 9 3 C 1S 0.00000 0.00000 0.00000 1.12330 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99633 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 1.04646 12 1PZ 0.00000 0.97664 13 4 C 1S 0.00000 0.00000 1.11929 14 1PX 0.00000 0.00000 0.00000 1.02101 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97928 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 1.03854 17 5 C 1S 0.00000 1.11929 18 1PX 0.00000 0.00000 1.02101 19 1PY 0.00000 0.00000 0.00000 0.97928 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.03854 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 6 C 1S 1.12330 22 1PX 0.00000 0.99633 23 1PY 0.00000 0.00000 1.04646 24 1PZ 0.00000 0.00000 0.00000 0.97664 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86841 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 8 H 1S 0.86841 27 9 H 1S 0.00000 0.86418 28 10 H 1S 0.00000 0.00000 0.86162 29 11 H 1S 0.00000 0.00000 0.00000 0.86162 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86418 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 0.85579 32 14 H 1S 0.00000 0.85579 Gross orbital populations: 1 1 1 C 1S 1.07908 2 1PX 1.12191 3 1PY 1.00521 4 1PZ 1.04294 5 2 C 1S 1.07908 6 1PX 1.12191 7 1PY 1.00521 8 1PZ 1.04294 9 3 C 1S 1.12330 10 1PX 0.99633 11 1PY 1.04646 12 1PZ 0.97664 13 4 C 1S 1.11929 14 1PX 1.02101 15 1PY 0.97928 16 1PZ 1.03854 17 5 C 1S 1.11929 18 1PX 1.02101 19 1PY 0.97928 20 1PZ 1.03854 21 6 C 1S 1.12330 22 1PX 0.99633 23 1PY 1.04646 24 1PZ 0.97664 25 7 H 1S 0.86841 26 8 H 1S 0.86841 27 9 H 1S 0.86418 28 10 H 1S 0.86162 29 11 H 1S 0.86162 30 12 H 1S 0.86418 31 13 H 1S 0.85579 32 14 H 1S 0.85579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.249137 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.249137 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142737 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158133 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.158133 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142737 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.868412 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868412 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.864176 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861620 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861620 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864176 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 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.855786 0.000000 14 H 0.000000 0.855786 Mulliken charges: 1 1 C -0.249137 2 C -0.249137 3 C -0.142737 4 C -0.158133 5 C -0.158133 6 C -0.142737 7 H 0.131588 8 H 0.131588 9 H 0.135824 10 H 0.138380 11 H 0.138380 12 H 0.135824 13 H 0.144214 14 H 0.144214 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026666 2 C 0.026666 3 C -0.006913 4 C -0.019753 5 C -0.019753 6 C -0.006913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5001 Tot= 0.5001 N-N= 1.326876461985D+02 E-N=-2.257783416517D+02 KE=-1.967734357541D+01 Symmetry A KE=-1.112883657781D+01 Symmetry B KE=-8.548506997602D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.072407 -1.082190 2 O -0.945468 -0.952201 3 O -0.945226 -0.944908 4 O -0.801640 -0.800886 5 O -0.748586 -0.745836 6 O -0.631551 -0.614814 7 O -0.631161 -0.644585 8 O -0.554511 -0.562978 9 O -0.520807 -0.458908 10 O -0.518009 -0.502322 11 O -0.488017 -0.481266 12 O -0.475559 -0.469785 13 O -0.431610 -0.414354 14 O -0.415672 -0.414097 15 O -0.404569 -0.404221 16 O -0.331716 -0.345321 17 V 0.020207 -0.265282 18 V 0.072247 -0.229286 19 V 0.141516 -0.178113 20 V 0.148078 -0.187827 21 V 0.158463 -0.186541 22 V 0.167609 -0.184144 23 V 0.207465 -0.165406 24 V 0.212603 -0.209827 25 V 0.216848 -0.227946 26 V 0.221017 -0.204726 27 V 0.231674 -0.203912 28 V 0.232374 -0.213313 29 V 0.236009 -0.218032 30 V 0.239259 -0.180509 31 V 0.244553 -0.220745 32 V 0.246220 -0.207125 Total kinetic energy from orbitals=-1.967734357541D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002288347 0.031311477 -0.022727598 2 6 0.003413019 0.029937947 0.024377439 3 6 -0.029112132 0.007398472 -0.010225172 4 6 -0.035476949 -0.020827934 -0.013186530 5 6 0.034675941 -0.022794837 0.012011488 6 6 0.029353833 0.005764501 0.010579736 7 1 -0.010458552 -0.014279025 -0.005515351 8 1 0.009922226 -0.014929195 0.004728586 9 1 0.005823138 -0.006601647 -0.000920765 10 1 -0.004776306 0.008304943 0.001702477 11 1 0.005079441 0.008203710 -0.001257793 12 1 -0.006062309 -0.006423558 0.000569912 13 1 0.003727241 -0.002081922 -0.019365453 14 1 -0.003820243 -0.002982931 0.019229024 ------------------------------------------------------------------- Cartesian Forces: Max 0.035476949 RMS 0.015864393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049585669 RMS 0.009263759 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 --- 0.00486 0.00806 0.00863 0.01275 0.01415 Eigenvalues --- 0.01531 0.01913 0.03927 0.04399 0.05485 Eigenvalues --- 0.06019 0.08724 0.08831 0.08883 0.11651 Eigenvalues --- 0.15994 0.15994 0.15999 0.15999 0.19776 Eigenvalues --- 0.20096 0.22000 0.27127 0.27745 0.27880 Eigenvalues --- 0.28518 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.50949 Eigenvalues --- 0.52783 RFO step: Lambda=-2.00288676D-02 EMin= 4.85561633D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04147647 RMS(Int)= 0.00064573 Iteration 2 RMS(Cart)= 0.00072112 RMS(Int)= 0.00011484 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00011484 ClnCor: largest displacement from symmetrization is 2.00D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91222 0.00117 0.00000 0.00948 0.00942 2.92164 R2 2.90691 -0.02102 0.00000 -0.06580 -0.06588 2.84103 R3 2.02201 0.01824 0.00000 0.04650 0.04650 2.06851 R4 2.02201 0.01966 0.00000 0.05011 0.05011 2.07212 R5 2.90691 -0.02102 0.00000 -0.06580 -0.06588 2.84103 R6 2.02201 0.01824 0.00000 0.04650 0.04650 2.06851 R7 2.02201 0.01966 0.00000 0.05011 0.05011 2.07212 R8 2.56166 -0.01571 0.00000 -0.02976 -0.02971 2.53195 R9 2.02201 0.00548 0.00000 0.01397 0.01397 2.03598 R10 2.91343 -0.04959 0.00000 -0.16907 -0.16895 2.74448 R11 2.02201 0.00517 0.00000 0.01319 0.01319 2.03520 R12 2.56166 -0.01571 0.00000 -0.02976 -0.02971 2.53195 R13 2.02201 0.00517 0.00000 0.01319 0.01319 2.03520 R14 2.02201 0.00548 0.00000 0.01397 0.01397 2.03598 A1 1.92926 -0.00592 0.00000 -0.01292 -0.01330 1.91596 A2 1.89563 0.00355 0.00000 0.02651 0.02659 1.92222 A3 1.91501 0.00239 0.00000 0.00536 0.00533 1.92034 A4 1.92450 0.00263 0.00000 0.00821 0.00831 1.93281 A5 1.88603 -0.00021 0.00000 -0.00925 -0.00913 1.87689 A6 1.91346 -0.00248 0.00000 -0.01835 -0.01846 1.89500 A7 1.92926 -0.00592 0.00000 -0.01292 -0.01330 1.91596 A8 1.89563 0.00355 0.00000 0.02651 0.02659 1.92222 A9 1.91501 0.00239 0.00000 0.00536 0.00533 1.92034 A10 1.92450 0.00263 0.00000 0.00821 0.00831 1.93281 A11 1.88603 -0.00021 0.00000 -0.00925 -0.00913 1.87689 A12 1.91346 -0.00248 0.00000 -0.01835 -0.01846 1.89500 A13 2.08198 0.00262 0.00000 0.01684 0.01680 2.09878 A14 2.10060 -0.00816 0.00000 -0.04634 -0.04632 2.05427 A15 2.10034 0.00552 0.00000 0.02955 0.02957 2.12991 A16 2.09236 0.00317 0.00000 0.00738 0.00752 2.09988 A17 2.09516 0.00651 0.00000 0.04138 0.04132 2.13647 A18 2.09560 -0.00968 0.00000 -0.04875 -0.04882 2.04678 A19 2.09236 0.00317 0.00000 0.00738 0.00752 2.09988 A20 2.09560 -0.00968 0.00000 -0.04875 -0.04882 2.04678 A21 2.09516 0.00651 0.00000 0.04138 0.04132 2.13647 A22 2.08198 0.00262 0.00000 0.01684 0.01680 2.09878 A23 2.10060 -0.00816 0.00000 -0.04634 -0.04632 2.05427 A24 2.10034 0.00552 0.00000 0.02955 0.02957 2.12991 D1 0.89957 -0.00407 0.00000 -0.04336 -0.04334 0.85623 D2 3.01308 -0.00222 0.00000 -0.02425 -0.02428 2.98879 D3 -1.17876 -0.00166 0.00000 -0.02733 -0.02726 -1.20601 D4 3.01308 -0.00222 0.00000 -0.02425 -0.02428 2.98879 D5 -1.15660 -0.00036 0.00000 -0.00513 -0.00523 -1.16183 D6 0.93475 0.00020 0.00000 -0.00821 -0.00820 0.92655 D7 -1.17876 -0.00166 0.00000 -0.02733 -0.02726 -1.20601 D8 0.93475 0.00020 0.00000 -0.00821 -0.00820 0.92655 D9 3.02610 0.00076 0.00000 -0.01129 -0.01117 3.01493 D10 -0.65159 0.00056 0.00000 0.02849 0.02849 -0.62310 D11 2.51473 0.00148 0.00000 0.02566 0.02559 2.54032 D12 -2.74787 -0.00176 0.00000 -0.00156 -0.00148 -2.74935 D13 0.41844 -0.00083 0.00000 -0.00439 -0.00438 0.41407 D14 1.44421 -0.00016 0.00000 0.02162 0.02167 1.46589 D15 -1.67266 0.00076 0.00000 0.01879 0.01877 -1.65388 D16 -0.65159 0.00056 0.00000 0.02849 0.02849 -0.62310 D17 2.51473 0.00148 0.00000 0.02566 0.02559 2.54032 D18 -2.74787 -0.00176 0.00000 -0.00156 -0.00148 -2.74935 D19 0.41844 -0.00083 0.00000 -0.00439 -0.00438 0.41407 D20 1.44421 -0.00016 0.00000 0.02162 0.02167 1.46589 D21 -1.67266 0.00076 0.00000 0.01879 0.01877 -1.65388 D22 0.08647 0.00009 0.00000 -0.02081 -0.02099 0.06547 D23 -3.04210 0.00082 0.00000 -0.02200 -0.02228 -3.06438 D24 -3.07984 -0.00103 0.00000 -0.01908 -0.01907 -3.09891 D25 0.07477 -0.00030 0.00000 -0.02027 -0.02036 0.05442 D26 0.22397 0.00282 0.00000 0.02692 0.02671 0.25069 D27 -2.93065 0.00222 0.00000 0.02879 0.02860 -2.90205 D28 -2.93065 0.00222 0.00000 0.02879 0.02860 -2.90205 D29 0.19791 0.00161 0.00000 0.03067 0.03048 0.22839 D30 0.08647 0.00009 0.00000 -0.02081 -0.02099 0.06547 D31 -3.07984 -0.00103 0.00000 -0.01908 -0.01907 -3.09891 D32 -3.04210 0.00082 0.00000 -0.02200 -0.02228 -3.06438 D33 0.07477 -0.00030 0.00000 -0.02027 -0.02036 0.05442 Item Value Threshold Converged? Maximum Force 0.049586 0.000450 NO RMS Force 0.009264 0.000300 NO Maximum Displacement 0.172854 0.001800 NO RMS Displacement 0.041740 0.001200 NO Predicted change in Energy=-1.084583D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810791 0.883799 0.162970 2 6 0 0.686699 0.866648 -0.221151 3 6 0 1.348684 2.129388 0.255821 4 6 0 0.680043 3.290335 0.237939 5 6 0 -0.714773 3.326801 -0.165029 6 6 0 -1.425535 2.193811 -0.244701 7 1 0 -1.331406 0.046588 -0.312641 8 1 0 1.175779 -0.013479 0.208201 9 1 0 2.371969 2.064279 0.586618 10 1 0 1.141119 4.226206 0.505223 11 1 0 -1.140941 4.291984 -0.381105 12 1 0 -2.450193 2.184182 -0.577511 13 1 0 0.794230 0.828814 -1.311728 14 1 0 -0.920715 0.791300 1.250036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546065 0.000000 3 C 2.494684 1.503409 0.000000 4 C 2.831894 2.466792 1.339849 0.000000 5 C 2.466792 2.831894 2.422553 1.452317 0.000000 6 C 1.503409 2.494684 2.819745 2.422553 1.339849 7 H 1.094608 2.180278 3.441523 3.856288 3.340931 8 H 2.180278 1.094608 2.150359 3.340931 3.856288 9 H 3.420961 2.219673 1.077395 2.118349 3.418612 10 H 3.885714 3.467094 2.121775 1.076980 2.168525 11 H 3.467094 3.885714 3.358679 2.168525 1.076980 12 H 2.219673 3.420961 3.889590 3.418612 2.118349 13 H 2.180332 1.096519 2.110953 2.910943 3.135593 14 H 1.096519 2.180332 2.815869 3.135593 2.910943 6 7 8 9 10 6 C 0.000000 7 H 2.150359 0.000000 8 H 3.441523 2.561418 0.000000 9 H 3.889590 4.312161 2.427169 0.000000 10 H 3.358679 4.924579 4.250217 2.489085 0.000000 11 H 2.121775 4.250217 4.924579 4.270795 2.449020 12 H 1.077395 2.427169 4.312161 4.962139 4.270795 13 H 2.815869 2.475556 1.779107 2.760317 3.868321 14 H 2.110953 1.779107 2.475556 3.591988 4.074860 11 12 13 14 11 H 0.000000 12 H 2.489085 0.000000 13 H 4.074860 3.591988 0.000000 14 H 3.868321 2.760317 3.083031 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717780 -0.287004 -1.183690 2 6 0 0.717780 0.287004 -1.183690 3 6 0 1.408159 -0.069497 0.103369 4 6 0 0.717780 -0.109992 1.250946 5 6 0 -0.717780 0.109992 1.250946 6 6 0 -1.408159 0.069497 0.103369 7 1 0 -1.277047 0.096781 -2.042815 8 1 0 1.277047 -0.096781 -2.042815 9 1 0 2.466696 -0.266677 0.065980 10 1 0 1.189047 -0.292560 2.201978 11 1 0 -1.189047 0.292560 2.201978 12 1 0 -2.466696 0.266677 0.065980 13 1 0 0.684745 1.381084 -1.248892 14 1 0 -0.684745 -1.381084 -1.248892 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1449107 5.0900626 2.7407604 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.6933298872 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\hexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.723300 0.000000 0.000000 0.690534 Ang= 87.34 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 15 Cut=1.00D-07 Err=4.44D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.334489226669E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003879185 0.004106710 -0.010336045 2 6 -0.003736130 0.003684059 0.010545901 3 6 0.002247478 -0.000985044 -0.000125778 4 6 0.005855599 0.002346480 0.001559347 5 6 -0.005764032 0.002640230 -0.001425023 6 6 -0.002282225 -0.000907272 0.000074806 7 1 -0.002007897 -0.005020116 -0.000526983 8 1 0.001821859 -0.005111477 0.000254074 9 1 0.004530140 -0.002036488 -0.000428312 10 1 0.002283744 0.005039689 0.002813798 11 1 -0.002094542 0.005264195 -0.002536248 12 1 -0.004602221 -0.001889024 0.000322573 13 1 0.000848889 -0.003396425 -0.007013666 14 1 -0.000979847 -0.003735517 0.006821557 ------------------------------------------------------------------- Cartesian Forces: Max 0.010545901 RMS 0.004031737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013176343 RMS 0.003182690 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= -9.84D-03 DEPred=-1.08D-02 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 5.0454D-01 8.6445D-01 Trust test= 9.08D-01 RLast= 2.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00474 0.00823 0.00891 0.01319 0.01486 Eigenvalues --- 0.01559 0.01961 0.03922 0.04204 0.05453 Eigenvalues --- 0.05993 0.08602 0.08804 0.08958 0.11604 Eigenvalues --- 0.15352 0.15995 0.15999 0.16105 0.20072 Eigenvalues --- 0.20210 0.22000 0.27376 0.27741 0.27799 Eigenvalues --- 0.31015 0.36179 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39037 0.50846 Eigenvalues --- 0.57830 RFO step: Lambda=-2.95274373D-03 EMin= 4.73852965D-03 Quartic linear search produced a step of -0.05534. Iteration 1 RMS(Cart)= 0.03756101 RMS(Int)= 0.00085831 Iteration 2 RMS(Cart)= 0.00092983 RMS(Int)= 0.00026264 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00026264 ClnCor: largest displacement from symmetrization is 2.98D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92164 0.00043 -0.00052 0.00372 0.00297 2.92461 R2 2.84103 0.00491 0.00365 0.00416 0.00769 2.84873 R3 2.06851 0.00502 -0.00257 0.02070 0.01812 2.08663 R4 2.07212 0.00718 -0.00277 0.02671 0.02394 2.09606 R5 2.84103 0.00491 0.00365 0.00416 0.00769 2.84873 R6 2.06851 0.00502 -0.00257 0.02070 0.01812 2.08663 R7 2.07212 0.00718 -0.00277 0.02671 0.02394 2.09606 R8 2.53195 0.00888 0.00164 0.01017 0.01194 2.54389 R9 2.03598 0.00429 -0.00077 0.01319 0.01241 2.04840 R10 2.74448 0.01318 0.00935 0.01315 0.02274 2.76722 R11 2.03520 0.00606 -0.00073 0.01746 0.01673 2.05193 R12 2.53195 0.00888 0.00164 0.01017 0.01194 2.54389 R13 2.03520 0.00606 -0.00073 0.01746 0.01673 2.05193 R14 2.03598 0.00429 -0.00077 0.01319 0.01241 2.04840 A1 1.91596 0.00227 0.00074 0.02307 0.02267 1.93863 A2 1.92222 -0.00044 -0.00147 0.00012 -0.00138 1.92084 A3 1.92034 -0.00146 -0.00030 -0.01063 -0.01088 1.90946 A4 1.93281 0.00017 -0.00046 0.01132 0.01107 1.94388 A5 1.87689 0.00040 0.00051 0.00449 0.00530 1.88220 A6 1.89500 -0.00099 0.00102 -0.02902 -0.02823 1.86677 A7 1.91596 0.00227 0.00074 0.02307 0.02267 1.93863 A8 1.92222 -0.00044 -0.00147 0.00012 -0.00138 1.92084 A9 1.92034 -0.00146 -0.00030 -0.01063 -0.01088 1.90946 A10 1.93281 0.00017 -0.00046 0.01132 0.01107 1.94388 A11 1.87689 0.00040 0.00051 0.00449 0.00530 1.88220 A12 1.89500 -0.00099 0.00102 -0.02902 -0.02823 1.86677 A13 2.09878 0.00019 -0.00093 0.01049 0.00897 2.10775 A14 2.05427 -0.00220 0.00256 -0.02433 -0.02147 2.03280 A15 2.12991 0.00202 -0.00164 0.01387 0.01253 2.14244 A16 2.09988 -0.00170 -0.00042 0.00117 0.00044 2.10032 A17 2.13647 0.00078 -0.00229 0.00741 0.00520 2.14167 A18 2.04678 0.00092 0.00270 -0.00839 -0.00561 2.04117 A19 2.09988 -0.00170 -0.00042 0.00117 0.00044 2.10032 A20 2.04678 0.00092 0.00270 -0.00839 -0.00561 2.04117 A21 2.13647 0.00078 -0.00229 0.00741 0.00520 2.14167 A22 2.09878 0.00019 -0.00093 0.01049 0.00897 2.10775 A23 2.05427 -0.00220 0.00256 -0.02433 -0.02147 2.03280 A24 2.12991 0.00202 -0.00164 0.01387 0.01253 2.14244 D1 0.85623 -0.00057 0.00240 -0.08299 -0.08087 0.77536 D2 2.98879 0.00086 0.00134 -0.05353 -0.05243 2.93636 D3 -1.20601 -0.00155 0.00151 -0.09604 -0.09450 -1.30052 D4 2.98879 0.00086 0.00134 -0.05353 -0.05243 2.93636 D5 -1.16183 0.00229 0.00029 -0.02408 -0.02400 -1.18583 D6 0.92655 -0.00013 0.00045 -0.06659 -0.06607 0.86048 D7 -1.20601 -0.00155 0.00151 -0.09604 -0.09450 -1.30052 D8 0.92655 -0.00013 0.00045 -0.06659 -0.06607 0.86048 D9 3.01493 -0.00254 0.00062 -0.10910 -0.10814 2.90679 D10 -0.62310 0.00119 -0.00158 0.06637 0.06496 -0.55814 D11 2.54032 0.00088 -0.00142 0.06497 0.06369 2.60400 D12 -2.74935 0.00011 0.00008 0.04333 0.04341 -2.70594 D13 0.41407 -0.00021 0.00024 0.04193 0.04214 0.45620 D14 1.46589 0.00097 -0.00120 0.06934 0.06816 1.53404 D15 -1.65388 0.00065 -0.00104 0.06794 0.06688 -1.58700 D16 -0.62310 0.00119 -0.00158 0.06637 0.06496 -0.55814 D17 2.54032 0.00088 -0.00142 0.06497 0.06369 2.60400 D18 -2.74935 0.00011 0.00008 0.04333 0.04341 -2.70594 D19 0.41407 -0.00021 0.00024 0.04193 0.04214 0.45620 D20 1.46589 0.00097 -0.00120 0.06934 0.06816 1.53404 D21 -1.65388 0.00065 -0.00104 0.06794 0.06688 -1.58700 D22 0.06547 -0.00059 0.00116 -0.02241 -0.02122 0.04425 D23 -3.06438 -0.00121 0.00123 -0.04211 -0.04094 -3.10533 D24 -3.09891 -0.00031 0.00106 -0.02143 -0.02030 -3.11921 D25 0.05442 -0.00094 0.00113 -0.04113 -0.04002 0.01440 D26 0.25069 -0.00079 -0.00148 -0.00398 -0.00547 0.24522 D27 -2.90205 -0.00020 -0.00158 0.01483 0.01321 -2.88884 D28 -2.90205 -0.00020 -0.00158 0.01483 0.01321 -2.88884 D29 0.22839 0.00039 -0.00169 0.03364 0.03190 0.26029 D30 0.06547 -0.00059 0.00116 -0.02241 -0.02122 0.04425 D31 -3.09891 -0.00031 0.00106 -0.02143 -0.02030 -3.11921 D32 -3.06438 -0.00121 0.00123 -0.04211 -0.04094 -3.10533 D33 0.05442 -0.00094 0.00113 -0.04113 -0.04002 0.01440 Item Value Threshold Converged? Maximum Force 0.013176 0.000450 NO RMS Force 0.003183 0.000300 NO Maximum Displacement 0.113702 0.001800 NO RMS Displacement 0.037419 0.001200 NO Predicted change in Energy=-1.619859D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817741 0.882969 0.137229 2 6 0 0.693588 0.864180 -0.195499 3 6 0 1.360946 2.143083 0.242153 4 6 0 0.688893 3.309434 0.230472 5 6 0 -0.722923 3.345783 -0.156536 6 6 0 -1.437300 2.207191 -0.230304 7 1 0 -1.327667 0.045350 -0.370336 8 1 0 1.171941 -0.017682 0.265749 9 1 0 2.400146 2.068010 0.541160 10 1 0 1.147707 4.253783 0.507471 11 1 0 -1.146510 4.319865 -0.381859 12 1 0 -2.478259 2.186492 -0.531891 13 1 0 0.828287 0.768645 -1.292324 14 1 0 -0.956938 0.733552 1.227457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547636 0.000000 3 C 2.519043 1.507481 0.000000 4 C 2.857687 2.482084 1.346168 0.000000 5 C 2.482084 2.857687 2.438843 1.464351 0.000000 6 C 1.507481 2.519043 2.838575 2.438843 1.346168 7 H 1.104198 2.187813 3.464718 3.883521 3.362184 8 H 2.187813 1.104198 2.169144 3.362184 3.883521 9 H 3.452866 2.214546 1.083964 2.136832 3.445729 10 H 3.919496 3.491389 2.137971 1.085832 2.182802 11 H 3.491389 3.919496 3.378625 2.182802 1.085832 12 H 2.214546 3.452866 3.916698 3.445729 2.136832 13 H 2.183140 1.109187 2.127775 2.965459 3.215261 14 H 1.109187 2.183140 2.886206 3.215261 2.965459 6 7 8 9 10 6 C 0.000000 7 H 2.169144 0.000000 8 H 3.464718 2.580042 0.000000 9 H 3.916698 4.338038 2.436073 0.000000 10 H 3.378625 4.960739 4.278368 2.519394 0.000000 11 H 2.137971 4.278368 4.960739 4.301347 2.461444 12 H 1.083964 2.436073 4.338038 4.996430 4.301347 13 H 2.886206 2.453846 1.778764 2.742400 3.935413 14 H 2.127775 1.778764 2.453846 3.677199 4.164124 11 12 13 14 11 H 0.000000 12 H 2.519394 0.000000 13 H 4.164124 3.677199 0.000000 14 H 3.935413 2.742400 3.088293 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725932 -0.267987 -1.192373 2 6 0 0.725932 0.267987 -1.192373 3 6 0 1.418632 -0.043141 0.109880 4 6 0 0.725932 -0.095411 1.262964 5 6 0 -0.725932 0.095411 1.262964 6 6 0 -1.418632 0.043141 0.109880 7 1 0 -1.281892 0.144592 -2.052571 8 1 0 1.281892 -0.144592 -2.052571 9 1 0 2.490295 -0.198771 0.061969 10 1 0 1.197486 -0.284083 2.222689 11 1 0 -1.197486 0.284083 2.222689 12 1 0 -2.490295 0.198771 0.061969 13 1 0 0.711816 1.370294 -1.314914 14 1 0 -0.711816 -1.370294 -1.314914 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0855545 5.0231016 2.6892975 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0874005342 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\hexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.000000 -0.004592 Ang= -0.53 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=2.91D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.317283180622E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003669155 0.003242377 -0.003206232 2 6 -0.003550904 0.003197551 0.003379701 3 6 -0.003108458 0.001575615 -0.000392818 4 6 0.002606911 -0.003683541 0.000851472 5 6 -0.002739446 -0.003534262 -0.001045894 6 6 0.003163777 0.001437096 0.000473969 7 1 0.000124094 0.000201199 0.000019233 8 1 -0.000116610 0.000206359 -0.000008255 9 1 0.000667241 -0.000080148 -0.000795481 10 1 0.000533828 0.000104048 0.000301807 11 1 -0.000529353 0.000139653 -0.000295242 12 1 -0.000670518 -0.000098310 0.000790674 13 1 0.000538558 -0.001342487 -0.000841223 14 1 -0.000588276 -0.001365151 0.000768289 ------------------------------------------------------------------- Cartesian Forces: Max 0.003683541 RMS 0.001851280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004145464 RMS 0.000991090 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.72D-03 DEPred=-1.62D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 8.4853D-01 9.9935D-01 Trust test= 1.06D+00 RLast= 3.33D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00372 0.00812 0.00906 0.01329 0.01499 Eigenvalues --- 0.01512 0.01963 0.03745 0.03962 0.05430 Eigenvalues --- 0.05641 0.08817 0.09009 0.09210 0.11839 Eigenvalues --- 0.15159 0.15996 0.16000 0.16208 0.20357 Eigenvalues --- 0.20591 0.21999 0.26186 0.27824 0.27914 Eigenvalues --- 0.32192 0.36089 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37364 0.38457 0.50941 Eigenvalues --- 0.66501 RFO step: Lambda=-7.31285866D-04 EMin= 3.72425407D-03 Quartic linear search produced a step of 0.21790. Iteration 1 RMS(Cart)= 0.04164620 RMS(Int)= 0.00104645 Iteration 2 RMS(Cart)= 0.00116328 RMS(Int)= 0.00027517 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00027516 ClnCor: largest displacement from symmetrization is 4.56D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92461 -0.00415 0.00065 -0.01557 -0.01518 2.90943 R2 2.84873 -0.00233 0.00168 -0.01169 -0.01013 2.83859 R3 2.08663 -0.00022 0.00395 0.00060 0.00455 2.09118 R4 2.09606 0.00101 0.00522 0.00469 0.00990 2.10596 R5 2.84873 -0.00233 0.00168 -0.01169 -0.01013 2.83859 R6 2.08663 -0.00022 0.00395 0.00060 0.00455 2.09118 R7 2.09606 0.00101 0.00522 0.00469 0.00990 2.10596 R8 2.54389 -0.00390 0.00260 -0.01062 -0.00788 2.53601 R9 2.04840 0.00043 0.00271 0.00168 0.00439 2.05278 R10 2.76722 0.00165 0.00496 -0.00089 0.00433 2.77155 R11 2.05193 0.00039 0.00365 0.00148 0.00512 2.05705 R12 2.54389 -0.00390 0.00260 -0.01062 -0.00788 2.53601 R13 2.05193 0.00039 0.00365 0.00148 0.00512 2.05705 R14 2.04840 0.00043 0.00271 0.00168 0.00439 2.05278 A1 1.93863 0.00054 0.00494 0.01544 0.01920 1.95783 A2 1.92084 -0.00006 -0.00030 -0.00571 -0.00577 1.91507 A3 1.90946 -0.00018 -0.00237 0.00129 -0.00104 1.90843 A4 1.94388 -0.00019 0.00241 -0.00540 -0.00259 1.94129 A5 1.88220 0.00015 0.00116 0.00425 0.00558 1.88778 A6 1.86677 -0.00030 -0.00615 -0.01056 -0.01690 1.84986 A7 1.93863 0.00054 0.00494 0.01544 0.01920 1.95783 A8 1.92084 -0.00006 -0.00030 -0.00571 -0.00577 1.91507 A9 1.90946 -0.00018 -0.00237 0.00129 -0.00104 1.90843 A10 1.94388 -0.00019 0.00241 -0.00540 -0.00259 1.94129 A11 1.88220 0.00015 0.00116 0.00425 0.00558 1.88778 A12 1.86677 -0.00030 -0.00615 -0.01056 -0.01690 1.84986 A13 2.10775 -0.00015 0.00195 0.00526 0.00650 2.11425 A14 2.03280 -0.00014 -0.00468 -0.00539 -0.00979 2.02301 A15 2.14244 0.00029 0.00273 -0.00021 0.00280 2.14525 A16 2.10032 -0.00026 0.00010 0.00151 0.00131 2.10163 A17 2.14167 -0.00035 0.00113 -0.00291 -0.00166 2.14001 A18 2.04117 0.00061 -0.00122 0.00148 0.00037 2.04154 A19 2.10032 -0.00026 0.00010 0.00151 0.00131 2.10163 A20 2.04117 0.00061 -0.00122 0.00148 0.00037 2.04154 A21 2.14167 -0.00035 0.00113 -0.00291 -0.00166 2.14001 A22 2.10775 -0.00015 0.00195 0.00526 0.00650 2.11425 A23 2.03280 -0.00014 -0.00468 -0.00539 -0.00979 2.02301 A24 2.14244 0.00029 0.00273 -0.00021 0.00280 2.14525 D1 0.77536 -0.00003 -0.01762 -0.05898 -0.07681 0.69855 D2 2.93636 0.00007 -0.01143 -0.05916 -0.07079 2.86557 D3 -1.30052 -0.00043 -0.02059 -0.07455 -0.09513 -1.39565 D4 2.93636 0.00007 -0.01143 -0.05916 -0.07079 2.86557 D5 -1.18583 0.00017 -0.00523 -0.05934 -0.06478 -1.25060 D6 0.86048 -0.00033 -0.01440 -0.07474 -0.08912 0.77137 D7 -1.30052 -0.00043 -0.02059 -0.07455 -0.09513 -1.39565 D8 0.86048 -0.00033 -0.01440 -0.07474 -0.08912 0.77137 D9 2.90679 -0.00083 -0.02356 -0.09013 -0.11346 2.79334 D10 -0.55814 0.00030 0.01416 0.04500 0.05926 -0.49888 D11 2.60400 0.00038 0.01388 0.06315 0.07705 2.68106 D12 -2.70594 0.00011 0.00946 0.04515 0.05471 -2.65123 D13 0.45620 0.00020 0.00918 0.06329 0.07250 0.52870 D14 1.53404 0.00049 0.01485 0.05840 0.07327 1.60731 D15 -1.58700 0.00058 0.01457 0.07655 0.09106 -1.49595 D16 -0.55814 0.00030 0.01416 0.04500 0.05926 -0.49888 D17 2.60400 0.00038 0.01388 0.06315 0.07705 2.68106 D18 -2.70594 0.00011 0.00946 0.04515 0.05471 -2.65123 D19 0.45620 0.00020 0.00918 0.06329 0.07250 0.52870 D20 1.53404 0.00049 0.01485 0.05840 0.07327 1.60731 D21 -1.58700 0.00058 0.01457 0.07655 0.09106 -1.49595 D22 0.04425 -0.00018 -0.00462 -0.00858 -0.01315 0.03110 D23 -3.10533 -0.00014 -0.00892 0.00260 -0.00631 -3.11164 D24 -3.11921 -0.00027 -0.00442 -0.02795 -0.03236 3.13161 D25 0.01440 -0.00024 -0.00872 -0.01677 -0.02552 -0.01112 D26 0.24522 -0.00004 -0.00119 -0.01300 -0.01421 0.23100 D27 -2.88884 -0.00007 0.00288 -0.02354 -0.02067 -2.90951 D28 -2.88884 -0.00007 0.00288 -0.02354 -0.02067 -2.90951 D29 0.26029 -0.00010 0.00695 -0.03407 -0.02712 0.23317 D30 0.04425 -0.00018 -0.00462 -0.00858 -0.01315 0.03110 D31 -3.11921 -0.00027 -0.00442 -0.02795 -0.03236 3.13161 D32 -3.10533 -0.00014 -0.00892 0.00260 -0.00631 -3.11164 D33 0.01440 -0.00024 -0.00872 -0.01677 -0.02552 -0.01112 Item Value Threshold Converged? Maximum Force 0.004145 0.000450 NO RMS Force 0.000991 0.000300 NO Maximum Displacement 0.140253 0.001800 NO RMS Displacement 0.041592 0.001200 NO Predicted change in Energy=-4.454040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818941 0.887443 0.110766 2 6 0 0.694926 0.867177 -0.168834 3 6 0 1.362635 2.151855 0.231326 4 6 0 0.692742 3.314651 0.220983 5 6 0 -0.726588 3.350619 -0.146776 6 6 0 -1.438677 2.215423 -0.219019 7 1 0 -1.312151 0.066411 -0.443512 8 1 0 1.157135 -0.000035 0.339968 9 1 0 2.415641 2.079556 0.488174 10 1 0 1.159853 4.263168 0.479921 11 1 0 -1.158332 4.328193 -0.353832 12 1 0 -2.493372 2.195730 -0.478344 13 1 0 0.866964 0.711107 -1.258785 14 1 0 -0.997667 0.679359 1.190907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539604 0.000000 3 C 2.524390 1.502119 0.000000 4 C 2.861585 2.478324 1.341997 0.000000 5 C 2.478324 2.861585 2.438206 1.466642 0.000000 6 C 1.502119 2.524390 2.837992 2.438206 1.341997 7 H 1.106605 2.178309 3.458173 3.874560 3.349173 8 H 2.178309 1.106605 2.164408 3.349173 3.874560 9 H 3.467865 2.205081 1.086287 2.136639 3.448531 10 H 3.930320 3.488523 2.135548 1.088543 2.187271 11 H 3.488523 3.930320 3.381439 2.187271 1.088543 12 H 2.205081 3.467865 3.921013 3.448531 2.136639 13 H 2.179230 1.114427 2.131168 2.999751 3.277651 14 H 1.114427 2.179230 2.942799 3.277651 2.999751 6 7 8 9 10 6 C 0.000000 7 H 2.164408 0.000000 8 H 3.458173 2.591453 0.000000 9 H 3.921013 4.337882 2.435261 0.000000 10 H 3.381439 4.957449 4.265500 2.518974 0.000000 11 H 2.135548 4.265500 4.957449 4.305650 2.464417 12 H 1.086287 2.435261 4.337882 5.004603 4.305650 13 H 2.942799 2.414300 1.773678 2.706089 3.965605 14 H 2.131168 1.773678 2.414300 3.755670 4.243121 11 12 13 14 11 H 0.000000 12 H 2.518974 0.000000 13 H 4.243121 3.755670 0.000000 14 H 3.965605 2.706089 3.078774 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728965 -0.247396 -1.192561 2 6 0 0.728965 0.247396 -1.192561 3 6 0 1.418838 -0.021170 0.114461 4 6 0 0.728965 -0.079811 1.264067 5 6 0 -0.728965 0.079811 1.264067 6 6 0 -1.418838 0.021170 0.114461 7 1 0 -1.278603 0.209958 -2.037132 8 1 0 1.278603 -0.209958 -2.037132 9 1 0 2.499184 -0.124867 0.068441 10 1 0 1.207460 -0.245721 2.227625 11 1 0 -1.207460 0.245721 2.227625 12 1 0 -2.499184 0.124867 0.068441 13 1 0 0.745720 1.346705 -1.374736 14 1 0 -0.745720 -1.346705 -1.374736 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0896324 5.0345617 2.6774298 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0719212855 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\hexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 -0.004061 Ang= -0.47 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=2.64D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.312517902694E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000180005 -0.001252280 0.000914661 2 6 -0.000224920 -0.001193795 -0.000980550 3 6 0.001034552 -0.000739301 -0.000688114 4 6 -0.000170216 0.001691142 -0.000107591 5 6 0.000232036 0.001675517 0.000198277 6 6 -0.001061656 -0.000736810 0.000648352 7 1 -0.000074694 0.000659406 -0.000127238 8 1 0.000098709 0.000648418 0.000162466 9 1 -0.000164001 0.000382266 0.000159081 10 1 -0.000319516 -0.000798999 -0.000118588 11 1 0.000289872 -0.000815406 0.000075102 12 1 0.000178071 0.000383999 -0.000138441 13 1 0.000339128 0.000013761 0.001038886 14 1 -0.000337368 0.000082081 -0.001036304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691142 RMS 0.000691170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000965643 RMS 0.000362221 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -4.77D-04 DEPred=-4.45D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 1.4270D+00 1.1143D+00 Trust test= 1.07D+00 RLast= 3.71D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00803 0.00912 0.01328 0.01497 Eigenvalues --- 0.01621 0.01958 0.03630 0.03847 0.05383 Eigenvalues --- 0.05676 0.09128 0.09196 0.09440 0.12013 Eigenvalues --- 0.15568 0.15986 0.16000 0.16213 0.20612 Eigenvalues --- 0.20866 0.21998 0.27844 0.27975 0.28996 Eigenvalues --- 0.31995 0.36190 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37446 0.39143 0.51000 Eigenvalues --- 0.69568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.82650127D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22394 -0.22394 Iteration 1 RMS(Cart)= 0.03560303 RMS(Int)= 0.00069398 Iteration 2 RMS(Cart)= 0.00077516 RMS(Int)= 0.00022911 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00022911 ClnCor: largest displacement from symmetrization is 5.15D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90943 0.00069 -0.00340 0.00381 0.00019 2.90962 R2 2.83859 0.00056 -0.00227 0.00247 0.00012 2.83871 R3 2.09118 -0.00039 0.00102 -0.00128 -0.00026 2.09092 R4 2.10596 -0.00097 0.00222 -0.00302 -0.00080 2.10516 R5 2.83859 0.00056 -0.00227 0.00247 0.00012 2.83871 R6 2.09118 -0.00039 0.00102 -0.00128 -0.00026 2.09092 R7 2.10596 -0.00097 0.00222 -0.00302 -0.00080 2.10516 R8 2.53601 0.00096 -0.00176 0.00122 -0.00043 2.53558 R9 2.05278 -0.00015 0.00098 -0.00045 0.00053 2.05331 R10 2.77155 -0.00018 0.00097 -0.00293 -0.00175 2.76980 R11 2.05705 -0.00086 0.00115 -0.00284 -0.00169 2.05536 R12 2.53601 0.00096 -0.00176 0.00122 -0.00043 2.53558 R13 2.05705 -0.00086 0.00115 -0.00284 -0.00169 2.05536 R14 2.05278 -0.00015 0.00098 -0.00045 0.00053 2.05331 A1 1.95783 0.00000 0.00430 0.00942 0.01277 1.97060 A2 1.91507 0.00021 -0.00129 -0.00095 -0.00188 1.91319 A3 1.90843 0.00033 -0.00023 0.00412 0.00401 1.91244 A4 1.94129 -0.00016 -0.00058 -0.00758 -0.00786 1.93344 A5 1.88778 -0.00034 0.00125 -0.00341 -0.00200 1.88577 A6 1.84986 -0.00004 -0.00379 -0.00210 -0.00603 1.84384 A7 1.95783 0.00000 0.00430 0.00942 0.01277 1.97060 A8 1.91507 0.00021 -0.00129 -0.00095 -0.00188 1.91319 A9 1.90843 0.00033 -0.00023 0.00412 0.00401 1.91244 A10 1.94129 -0.00016 -0.00058 -0.00758 -0.00786 1.93344 A11 1.88778 -0.00034 0.00125 -0.00341 -0.00200 1.88577 A12 1.84986 -0.00004 -0.00379 -0.00210 -0.00603 1.84384 A13 2.11425 0.00006 0.00146 0.00593 0.00684 2.12109 A14 2.02301 0.00038 -0.00219 0.00021 -0.00175 2.02126 A15 2.14525 -0.00043 0.00063 -0.00567 -0.00481 2.14044 A16 2.10163 0.00003 0.00029 0.00250 0.00254 2.10417 A17 2.14001 -0.00010 -0.00037 -0.00186 -0.00213 2.13788 A18 2.04154 0.00007 0.00008 -0.00064 -0.00045 2.04109 A19 2.10163 0.00003 0.00029 0.00250 0.00254 2.10417 A20 2.04154 0.00007 0.00008 -0.00064 -0.00045 2.04109 A21 2.14001 -0.00010 -0.00037 -0.00186 -0.00213 2.13788 A22 2.11425 0.00006 0.00146 0.00593 0.00684 2.12109 A23 2.02301 0.00038 -0.00219 0.00021 -0.00175 2.02126 A24 2.14525 -0.00043 0.00063 -0.00567 -0.00481 2.14044 D1 0.69855 -0.00033 -0.01720 -0.05482 -0.07208 0.62647 D2 2.86557 -0.00038 -0.01585 -0.05863 -0.07457 2.79100 D3 -1.39565 -0.00012 -0.02130 -0.05934 -0.08061 -1.47626 D4 2.86557 -0.00038 -0.01585 -0.05863 -0.07457 2.79100 D5 -1.25060 -0.00043 -0.01451 -0.06243 -0.07705 -1.32766 D6 0.77137 -0.00018 -0.01996 -0.06315 -0.08310 0.68827 D7 -1.39565 -0.00012 -0.02130 -0.05934 -0.08061 -1.47626 D8 0.77137 -0.00018 -0.01996 -0.06315 -0.08310 0.68827 D9 2.79334 0.00008 -0.02541 -0.06387 -0.08914 2.70420 D10 -0.49888 0.00017 0.01327 0.03751 0.05090 -0.44798 D11 2.68106 0.00002 0.01726 0.02448 0.04180 2.72285 D12 -2.65123 0.00002 0.01225 0.03747 0.04990 -2.60134 D13 0.52870 -0.00014 0.01624 0.02445 0.04079 0.56949 D14 1.60731 0.00036 0.01641 0.04623 0.06261 1.66992 D15 -1.49595 0.00021 0.02039 0.03321 0.05351 -1.44244 D16 -0.49888 0.00017 0.01327 0.03751 0.05090 -0.44798 D17 2.68106 0.00002 0.01726 0.02448 0.04180 2.72285 D18 -2.65123 0.00002 0.01225 0.03747 0.04990 -2.60134 D19 0.52870 -0.00014 0.01624 0.02445 0.04079 0.56949 D20 1.60731 0.00036 0.01641 0.04623 0.06261 1.66992 D21 -1.49595 0.00021 0.02039 0.03321 0.05351 -1.44244 D22 0.03110 0.00006 -0.00294 0.00008 -0.00283 0.02827 D23 -3.11164 -0.00011 -0.00141 -0.01104 -0.01246 -3.12409 D24 3.13161 0.00024 -0.00725 0.01419 0.00700 3.13861 D25 -0.01112 0.00007 -0.00572 0.00306 -0.00263 -0.01376 D26 0.23100 -0.00019 -0.00318 -0.02123 -0.02447 0.20654 D27 -2.90951 -0.00003 -0.00463 -0.01071 -0.01535 -2.92486 D28 -2.90951 -0.00003 -0.00463 -0.01071 -0.01535 -2.92486 D29 0.23317 0.00013 -0.00607 -0.00020 -0.00624 0.22693 D30 0.03110 0.00006 -0.00294 0.00008 -0.00283 0.02827 D31 3.13161 0.00024 -0.00725 0.01419 0.00700 3.13861 D32 -3.11164 -0.00011 -0.00141 -0.01104 -0.01246 -3.12409 D33 -0.01112 0.00007 -0.00572 0.00306 -0.00263 -0.01376 Item Value Threshold Converged? Maximum Force 0.000966 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.118191 0.001800 NO RMS Displacement 0.035545 0.001200 NO Predicted change in Energy=-1.330797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822192 0.884894 0.092395 2 6 0 0.698062 0.863525 -0.150630 3 6 0 1.366638 2.158530 0.213395 4 6 0 0.696480 3.320920 0.204536 5 6 0 -0.730110 3.356127 -0.130012 6 6 0 -1.442450 2.221266 -0.200751 7 1 0 -1.305118 0.088506 -0.504949 8 1 0 1.150857 0.018965 0.402512 9 1 0 2.424338 2.093707 0.453597 10 1 0 1.168753 4.269489 0.449803 11 1 0 -1.167023 4.333207 -0.323409 12 1 0 -2.501578 2.208309 -0.443048 13 1 0 0.901138 0.660946 -1.227072 14 1 0 -1.033626 0.632265 1.156575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539705 0.000000 3 C 2.535304 1.502181 0.000000 4 C 2.872833 2.482930 1.341769 0.000000 5 C 2.482930 2.872833 2.438959 1.465715 0.000000 6 C 1.502181 2.535304 2.840146 2.438959 1.341769 7 H 1.106468 2.176908 3.455329 3.867592 3.338946 8 H 2.176908 1.106468 2.158718 3.338946 3.867592 9 H 3.483052 2.204193 1.086567 2.133911 3.447440 10 H 3.942980 3.490367 2.133354 1.087649 2.185428 11 H 3.490367 3.942980 3.381837 2.185428 1.087649 12 H 2.204193 3.483052 3.923836 3.447440 2.133911 13 H 2.181975 1.114004 2.129412 3.027681 3.335943 14 H 1.114004 2.181975 2.996722 3.335943 3.027681 6 7 8 9 10 6 C 0.000000 7 H 2.158718 0.000000 8 H 3.455329 2.619186 0.000000 9 H 3.923836 4.341484 2.434937 0.000000 10 H 3.381837 4.950981 4.250825 2.512078 0.000000 11 H 2.133354 4.250825 4.950981 4.303135 2.461253 12 H 1.086567 2.434937 4.341484 5.008168 4.303135 13 H 2.996722 2.390966 1.769193 2.682832 3.988122 14 H 2.129412 1.769193 2.390966 3.819359 4.310383 11 12 13 14 11 H 0.000000 12 H 2.512078 0.000000 13 H 4.310383 3.819359 0.000000 14 H 3.988122 2.682832 3.070165 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731057 -0.241305 -1.197721 2 6 0 0.731057 0.241305 -1.197721 3 6 0 1.419937 0.019686 0.118666 4 6 0 0.731057 -0.051336 1.267902 5 6 0 -0.731057 0.051336 1.267902 6 6 0 -1.419937 -0.019686 0.118666 7 1 0 -1.285107 0.252058 -2.018631 8 1 0 1.285107 -0.252058 -2.018631 9 1 0 2.503593 -0.049618 0.079756 10 1 0 1.215020 -0.195367 2.231238 11 1 0 -1.215020 0.195367 2.231238 12 1 0 -2.503593 0.049618 0.079756 13 1 0 0.764315 1.331278 -1.425446 14 1 0 -0.764315 -1.331278 -1.425446 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0837338 5.0211735 2.6592479 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9756034592 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\hexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.000000 0.000000 -0.009868 Ang= -1.13 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=1.71D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.310927688891E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000333390 -0.000588442 0.001156245 2 6 0.000312721 -0.000537199 -0.001186566 3 6 0.000284843 -0.000930538 0.000002311 4 6 -0.000484859 0.001044638 0.000657627 5 6 0.000523505 0.001060023 -0.000600935 6 6 -0.000318786 -0.000917988 -0.000052104 7 1 -0.000047973 0.000206438 -0.000438838 8 1 0.000055080 0.000180623 0.000449264 9 1 -0.000033319 0.000148952 -0.000103355 10 1 -0.000017009 -0.000210860 -0.000352362 11 1 0.000008914 -0.000229999 0.000340486 12 1 0.000038659 0.000141852 0.000111188 13 1 -0.000183344 0.000300415 0.000725316 14 1 0.000194958 0.000332085 -0.000708279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186566 RMS 0.000515961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000856929 RMS 0.000227074 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.59D-04 DEPred=-1.33D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 1.8740D+00 8.9925D-01 Trust test= 1.19D+00 RLast= 3.00D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00145 0.00798 0.01003 0.01322 0.01521 Eigenvalues --- 0.01705 0.01956 0.03565 0.03848 0.05342 Eigenvalues --- 0.05549 0.09332 0.09408 0.09511 0.12119 Eigenvalues --- 0.15432 0.15992 0.15999 0.16211 0.20846 Eigenvalues --- 0.21075 0.21998 0.27865 0.28077 0.29059 Eigenvalues --- 0.31666 0.36179 0.37204 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37557 0.38792 0.51062 Eigenvalues --- 0.68879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.80744621D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33325 -0.27544 -0.05781 Iteration 1 RMS(Cart)= 0.02390122 RMS(Int)= 0.00031120 Iteration 2 RMS(Cart)= 0.00033184 RMS(Int)= 0.00015439 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015439 ClnCor: largest displacement from symmetrization is 1.01D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90962 0.00017 -0.00081 0.00151 0.00053 2.91015 R2 2.83871 0.00004 -0.00055 0.00065 0.00005 2.83876 R3 2.09092 0.00011 0.00018 0.00032 0.00049 2.09142 R4 2.10516 -0.00079 0.00031 -0.00296 -0.00265 2.10251 R5 2.83871 0.00004 -0.00055 0.00065 0.00005 2.83876 R6 2.09092 0.00011 0.00018 0.00032 0.00049 2.09142 R7 2.10516 -0.00079 0.00031 -0.00296 -0.00265 2.10251 R8 2.53558 0.00086 -0.00060 0.00214 0.00161 2.53719 R9 2.05331 -0.00006 0.00043 -0.00034 0.00009 2.05341 R10 2.76980 -0.00018 -0.00033 -0.00146 -0.00165 2.76815 R11 2.05536 -0.00027 -0.00027 -0.00097 -0.00124 2.05412 R12 2.53558 0.00086 -0.00060 0.00214 0.00161 2.53719 R13 2.05536 -0.00027 -0.00027 -0.00097 -0.00124 2.05412 R14 2.05331 -0.00006 0.00043 -0.00034 0.00009 2.05341 A1 1.97060 -0.00001 0.00536 0.00158 0.00630 1.97689 A2 1.91319 0.00004 -0.00096 -0.00080 -0.00151 1.91168 A3 1.91244 0.00000 0.00128 -0.00018 0.00119 1.91363 A4 1.93344 -0.00013 -0.00277 -0.00360 -0.00617 1.92726 A5 1.88577 -0.00007 -0.00035 -0.00100 -0.00121 1.88457 A6 1.84384 0.00017 -0.00299 0.00421 0.00113 1.84497 A7 1.97060 -0.00001 0.00536 0.00158 0.00630 1.97689 A8 1.91319 0.00004 -0.00096 -0.00080 -0.00151 1.91168 A9 1.91244 0.00000 0.00128 -0.00018 0.00119 1.91363 A10 1.93344 -0.00013 -0.00277 -0.00360 -0.00617 1.92726 A11 1.88577 -0.00007 -0.00035 -0.00100 -0.00121 1.88457 A12 1.84384 0.00017 -0.00299 0.00421 0.00113 1.84497 A13 2.12109 0.00015 0.00266 0.00236 0.00467 2.12576 A14 2.02126 0.00006 -0.00115 -0.00017 -0.00116 2.02011 A15 2.14044 -0.00021 -0.00144 -0.00241 -0.00369 2.13675 A16 2.10417 -0.00013 0.00092 -0.00016 0.00059 2.10476 A17 2.13788 0.00003 -0.00081 -0.00004 -0.00080 2.13708 A18 2.04109 0.00010 -0.00013 0.00035 0.00026 2.04135 A19 2.10417 -0.00013 0.00092 -0.00016 0.00059 2.10476 A20 2.04109 0.00010 -0.00013 0.00035 0.00026 2.04135 A21 2.13788 0.00003 -0.00081 -0.00004 -0.00080 2.13708 A22 2.12109 0.00015 0.00266 0.00236 0.00467 2.12576 A23 2.02126 0.00006 -0.00115 -0.00017 -0.00116 2.02011 A24 2.14044 -0.00021 -0.00144 -0.00241 -0.00369 2.13675 D1 0.62647 -0.00004 -0.02846 -0.01363 -0.04212 0.58435 D2 2.79100 -0.00018 -0.02894 -0.01780 -0.04679 2.74421 D3 -1.47626 0.00005 -0.03236 -0.01329 -0.04561 -1.52187 D4 2.79100 -0.00018 -0.02894 -0.01780 -0.04679 2.74421 D5 -1.32766 -0.00032 -0.02942 -0.02196 -0.05145 -1.37911 D6 0.68827 -0.00009 -0.03284 -0.01745 -0.05028 0.63799 D7 -1.47626 0.00005 -0.03236 -0.01329 -0.04561 -1.52187 D8 0.68827 -0.00009 -0.03284 -0.01745 -0.05028 0.63799 D9 2.70420 0.00014 -0.03626 -0.01294 -0.04910 2.65510 D10 -0.44798 0.00002 0.02039 0.00953 0.03000 -0.41797 D11 2.72285 0.00006 0.01838 0.01761 0.03605 2.75890 D12 -2.60134 0.00007 0.01979 0.01216 0.03206 -2.56927 D13 0.56949 0.00011 0.01779 0.02023 0.03811 0.60760 D14 1.66992 -0.00004 0.02510 0.00963 0.03471 1.70463 D15 -1.44244 0.00001 0.02310 0.01770 0.04075 -1.40169 D16 -0.44798 0.00002 0.02039 0.00953 0.03000 -0.41797 D17 2.72285 0.00006 0.01838 0.01761 0.03605 2.75890 D18 -2.60134 0.00007 0.01979 0.01216 0.03206 -2.56927 D19 0.56949 0.00011 0.01779 0.02023 0.03811 0.60760 D20 1.66992 -0.00004 0.02510 0.00963 0.03471 1.70463 D21 -1.44244 0.00001 0.02310 0.01770 0.04075 -1.40169 D22 0.02827 -0.00005 -0.00170 -0.00123 -0.00292 0.02536 D23 -3.12409 0.00011 -0.00452 0.01556 0.01103 -3.11306 D24 3.13861 -0.00010 0.00046 -0.00982 -0.00931 3.12930 D25 -0.01376 0.00007 -0.00235 0.00697 0.00464 -0.00912 D26 0.20654 0.00005 -0.00898 -0.00347 -0.01247 0.19406 D27 -2.92486 -0.00011 -0.00631 -0.01935 -0.02567 -2.95053 D28 -2.92486 -0.00011 -0.00631 -0.01935 -0.02567 -2.95053 D29 0.22693 -0.00026 -0.00365 -0.03524 -0.03887 0.18806 D30 0.02827 -0.00005 -0.00170 -0.00123 -0.00292 0.02536 D31 3.13861 -0.00010 0.00046 -0.00982 -0.00931 3.12930 D32 -3.12409 0.00011 -0.00452 0.01556 0.01103 -3.11306 D33 -0.01376 0.00007 -0.00235 0.00697 0.00464 -0.00912 Item Value Threshold Converged? Maximum Force 0.000857 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.079846 0.001800 NO RMS Displacement 0.023877 0.001200 NO Predicted change in Energy=-4.208000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824310 0.882296 0.079585 2 6 0 0.700071 0.860165 -0.137981 3 6 0 1.367694 2.160857 0.207131 4 6 0 0.697683 3.324315 0.197702 5 6 0 -0.731194 3.359191 -0.123004 6 6 0 -1.443426 2.223290 -0.194369 7 1 0 -1.298770 0.102703 -0.546492 8 1 0 1.144993 0.031129 0.444765 9 1 0 2.429618 2.101805 0.429762 10 1 0 1.176141 4.274625 0.420293 11 1 0 -1.174247 4.337015 -0.293658 12 1 0 -2.506581 2.215301 -0.418806 13 1 0 0.922441 0.632281 -1.204049 14 1 0 -1.055944 0.605682 1.132063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539987 0.000000 3 C 2.540840 1.502206 0.000000 4 C 2.879908 2.486910 1.342623 0.000000 5 C 2.486910 2.879908 2.439329 1.464841 0.000000 6 C 1.502206 2.540840 2.840333 2.439329 1.342623 7 H 1.106729 2.176234 3.451663 3.862439 3.332597 8 H 2.176234 1.106729 2.154485 3.332597 3.862439 9 H 3.492545 2.203482 1.086616 2.132599 3.446346 10 H 3.952946 3.492399 2.133107 1.086995 2.184289 11 H 3.492399 3.952946 3.383476 2.184289 1.086995 12 H 2.203482 3.492545 3.924890 3.446346 2.132599 13 H 2.182055 1.112600 2.127492 3.043430 3.367374 14 H 1.112600 2.182055 3.024581 3.367374 3.043430 6 7 8 9 10 6 C 0.000000 7 H 2.154485 0.000000 8 H 3.451663 2.638123 0.000000 9 H 3.924890 4.341700 2.436838 0.000000 10 H 3.383476 4.946190 4.243681 2.508475 0.000000 11 H 2.133107 4.243681 4.946190 4.302016 2.457222 12 H 1.086616 2.436838 4.341700 5.009891 4.302016 13 H 3.024581 2.376261 1.769039 2.664660 3.996188 14 H 2.127492 1.769039 2.376261 3.857558 4.353156 11 12 13 14 11 H 0.000000 12 H 2.508475 0.000000 13 H 4.353156 3.857558 0.000000 14 H 3.996188 2.664660 3.061394 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731655 -0.239939 -1.201253 2 6 0 0.731655 0.239939 -1.201253 3 6 0 1.419384 0.047143 0.120292 4 6 0 0.731655 -0.033475 1.270581 5 6 0 -0.731655 0.033475 1.270581 6 6 0 -1.419384 -0.047143 0.120292 7 1 0 -1.290011 0.275308 -2.005995 8 1 0 1.290011 -0.275308 -2.005995 9 1 0 2.504916 0.012082 0.086753 10 1 0 1.219801 -0.146872 2.235161 11 1 0 -1.219801 0.146872 2.235161 12 1 0 -2.504916 -0.012082 0.086753 13 1 0 0.770126 1.322853 -1.453636 14 1 0 -0.770126 -1.322853 -1.453636 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0828132 5.0105498 2.6487549 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9200435106 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\hexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000000 0.000000 -0.007764 Ang= -0.89 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=1.63D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.310540304089E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000371430 0.000071978 0.000251114 2 6 0.000374069 0.000071713 -0.000247243 3 6 -0.000355136 0.000221112 -0.000303590 4 6 0.000230627 -0.000307182 -0.000581637 5 6 -0.000242316 -0.000329371 0.000564490 6 6 0.000362708 0.000191277 0.000314699 7 1 0.000006661 -0.000081526 -0.000327010 8 1 -0.000009970 -0.000098707 0.000322155 9 1 -0.000008196 -0.000055883 0.000183938 10 1 0.000055658 0.000001025 0.000179558 11 1 -0.000055405 0.000012728 -0.000179188 12 1 0.000006323 -0.000046166 -0.000186687 13 1 -0.000188801 0.000174450 0.000137442 14 1 0.000195210 0.000174550 -0.000128041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581637 RMS 0.000242034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359362 RMS 0.000117291 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.87D-05 DEPred=-4.21D-05 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 1.8740D+00 5.9432D-01 Trust test= 9.21D-01 RLast= 1.98D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00112 0.00796 0.01041 0.01317 0.01518 Eigenvalues --- 0.01955 0.01957 0.03541 0.03869 0.05328 Eigenvalues --- 0.05353 0.09392 0.09501 0.09733 0.12165 Eigenvalues --- 0.15482 0.15989 0.16000 0.16253 0.20984 Eigenvalues --- 0.21173 0.21998 0.27877 0.28216 0.29384 Eigenvalues --- 0.31609 0.36111 0.37111 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37469 0.38978 0.51093 Eigenvalues --- 0.70394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.97886690D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80571 0.42159 -0.24197 0.01467 Iteration 1 RMS(Cart)= 0.00453214 RMS(Int)= 0.00006938 Iteration 2 RMS(Cart)= 0.00001440 RMS(Int)= 0.00006824 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006824 ClnCor: largest displacement from symmetrization is 2.12D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91015 -0.00002 0.00016 -0.00024 -0.00014 2.91001 R2 2.83876 -0.00025 0.00017 -0.00090 -0.00075 2.83800 R3 2.09142 0.00024 -0.00022 0.00083 0.00061 2.09203 R4 2.10251 -0.00021 0.00019 -0.00090 -0.00071 2.10180 R5 2.83876 -0.00025 0.00017 -0.00090 -0.00075 2.83800 R6 2.09142 0.00024 -0.00022 0.00083 0.00061 2.09203 R7 2.10251 -0.00021 0.00019 -0.00090 -0.00071 2.10180 R8 2.53719 -0.00036 -0.00030 -0.00018 -0.00045 2.53674 R9 2.05341 0.00003 0.00004 0.00009 0.00012 2.05353 R10 2.76815 0.00003 -0.00014 0.00000 -0.00008 2.76807 R11 2.05412 0.00006 -0.00022 0.00027 0.00005 2.05418 R12 2.53719 -0.00036 -0.00030 -0.00018 -0.00045 2.53674 R13 2.05412 0.00006 -0.00022 0.00027 0.00005 2.05418 R14 2.05341 0.00003 0.00004 0.00009 0.00012 2.05353 A1 1.97689 -0.00001 0.00140 0.00023 0.00135 1.97825 A2 1.91168 -0.00008 -0.00005 -0.00117 -0.00111 1.91057 A3 1.91363 -0.00007 0.00069 -0.00145 -0.00071 1.91292 A4 1.92726 0.00005 -0.00055 -0.00061 -0.00107 1.92619 A5 1.88457 -0.00002 -0.00030 0.00008 -0.00016 1.88441 A6 1.84497 0.00014 -0.00134 0.00312 0.00174 1.84670 A7 1.97689 -0.00001 0.00140 0.00023 0.00135 1.97825 A8 1.91168 -0.00008 -0.00005 -0.00117 -0.00111 1.91057 A9 1.91363 -0.00007 0.00069 -0.00145 -0.00071 1.91292 A10 1.92726 0.00005 -0.00055 -0.00061 -0.00107 1.92619 A11 1.88457 -0.00002 -0.00030 0.00008 -0.00016 1.88441 A12 1.84497 0.00014 -0.00134 0.00312 0.00174 1.84670 A13 2.12576 0.00004 0.00055 0.00089 0.00129 2.12705 A14 2.02011 -0.00005 -0.00003 -0.00071 -0.00066 2.01945 A15 2.13675 0.00001 -0.00042 -0.00017 -0.00051 2.13624 A16 2.10476 0.00000 0.00044 -0.00024 0.00013 2.10488 A17 2.13708 -0.00007 -0.00030 -0.00032 -0.00058 2.13650 A18 2.04135 0.00008 -0.00016 0.00056 0.00045 2.04179 A19 2.10476 0.00000 0.00044 -0.00024 0.00013 2.10488 A20 2.04135 0.00008 -0.00016 0.00056 0.00045 2.04179 A21 2.13708 -0.00007 -0.00030 -0.00032 -0.00058 2.13650 A22 2.12576 0.00004 0.00055 0.00089 0.00129 2.12705 A23 2.02011 -0.00005 -0.00003 -0.00071 -0.00066 2.01945 A24 2.13675 0.00001 -0.00042 -0.00017 -0.00051 2.13624 D1 0.58435 -0.00010 -0.00708 -0.00297 -0.01005 0.57430 D2 2.74421 -0.00010 -0.00682 -0.00448 -0.01132 2.73290 D3 -1.52187 -0.00002 -0.00807 -0.00220 -0.01025 -1.53212 D4 2.74421 -0.00010 -0.00682 -0.00448 -0.01132 2.73290 D5 -1.37911 -0.00010 -0.00657 -0.00598 -0.01258 -1.39169 D6 0.63799 -0.00002 -0.00781 -0.00371 -0.01151 0.62648 D7 -1.52187 -0.00002 -0.00807 -0.00220 -0.01025 -1.53212 D8 0.63799 -0.00002 -0.00781 -0.00371 -0.01151 0.62648 D9 2.65510 0.00007 -0.00906 -0.00143 -0.01045 2.64465 D10 -0.41797 0.00004 0.00487 0.00107 0.00599 -0.41199 D11 2.75890 -0.00004 0.00137 0.00074 0.00213 2.76102 D12 -2.56927 0.00011 0.00431 0.00289 0.00726 -2.56201 D13 0.60760 0.00003 0.00081 0.00256 0.00340 0.61100 D14 1.70463 -0.00007 0.00641 -0.00056 0.00585 1.71048 D15 -1.40169 -0.00015 0.00291 -0.00089 0.00199 -1.39970 D16 -0.41797 0.00004 0.00487 0.00107 0.00599 -0.41199 D17 2.75890 -0.00004 0.00137 0.00074 0.00213 2.76102 D18 -2.56927 0.00011 0.00431 0.00289 0.00726 -2.56201 D19 0.60760 0.00003 0.00081 0.00256 0.00340 0.61100 D20 1.70463 -0.00007 0.00641 -0.00056 0.00585 1.71048 D21 -1.40169 -0.00015 0.00291 -0.00089 0.00199 -1.39970 D22 0.02536 0.00010 0.00012 0.00250 0.00263 0.02799 D23 -3.11306 -0.00008 -0.00488 0.00065 -0.00424 -3.11730 D24 3.12930 0.00018 0.00387 0.00285 0.00675 3.13605 D25 -0.00912 0.00000 -0.00113 0.00100 -0.00012 -0.00924 D26 0.19406 -0.00015 -0.00293 -0.00445 -0.00740 0.18666 D27 -2.95053 0.00002 0.00180 -0.00270 -0.00090 -2.95143 D28 -2.95053 0.00002 0.00180 -0.00270 -0.00090 -2.95143 D29 0.18806 0.00019 0.00653 -0.00094 0.00560 0.19366 D30 0.02536 0.00010 0.00012 0.00250 0.00263 0.02799 D31 3.12930 0.00018 0.00387 0.00285 0.00675 3.13605 D32 -3.11306 -0.00008 -0.00488 0.00065 -0.00424 -3.11730 D33 -0.00912 0.00000 -0.00113 0.00100 -0.00012 -0.00924 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.016853 0.001800 NO RMS Displacement 0.004531 0.001200 NO Predicted change in Energy=-8.085868D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824561 0.882119 0.077560 2 6 0 0.700313 0.859870 -0.135969 3 6 0 1.367860 2.161568 0.203718 4 6 0 0.698536 3.325143 0.193846 5 6 0 -0.732020 3.359841 -0.119108 6 6 0 -1.443570 2.223822 -0.190923 7 1 0 -1.297081 0.106315 -0.555226 8 1 0 1.143429 0.034326 0.453683 9 1 0 2.429756 2.102588 0.426823 10 1 0 1.177907 4.274977 0.416640 11 1 0 -1.176003 4.337234 -0.289990 12 1 0 -2.506693 2.215930 -0.415830 13 1 0 0.924718 0.626606 -1.200050 14 1 0 -1.058424 0.600317 1.127767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539912 0.000000 3 C 2.541578 1.501807 0.000000 4 C 2.881269 2.487237 1.342385 0.000000 5 C 2.487237 2.881269 2.439174 1.464798 0.000000 6 C 1.501807 2.541578 2.839675 2.439174 1.342385 7 H 1.107053 2.175593 3.449924 3.860628 3.330904 8 H 2.175593 1.107053 2.153605 3.330904 3.860628 9 H 3.493151 2.202738 1.086681 2.132144 3.446092 10 H 3.954282 3.492339 2.132584 1.087024 2.184565 11 H 3.492339 3.954282 3.383565 2.184565 1.087024 12 H 2.202738 3.493151 3.924151 3.446092 2.132144 13 H 2.181181 1.112222 2.126746 3.045686 3.373987 14 H 1.112222 2.181181 3.029559 3.373987 3.045686 6 7 8 9 10 6 C 0.000000 7 H 2.153605 0.000000 8 H 3.449924 2.641812 0.000000 9 H 3.924151 4.340373 2.435789 0.000000 10 H 3.383565 4.944475 4.240954 2.507290 0.000000 11 H 2.132584 4.240954 4.944475 4.302204 2.458474 12 H 1.086681 2.435789 4.340373 5.009135 4.302204 13 H 3.029559 2.371264 1.770159 2.662776 3.998551 14 H 2.126746 1.770159 2.371264 3.862064 4.360046 11 12 13 14 11 H 0.000000 12 H 2.507290 0.000000 13 H 4.360046 3.862064 0.000000 14 H 3.998551 2.662776 3.058149 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731853 -0.239215 -1.201745 2 6 0 0.731853 0.239215 -1.201745 3 6 0 1.418851 0.052916 0.120658 4 6 0 0.731853 -0.028289 1.271065 5 6 0 -0.731853 0.028289 1.271065 6 6 0 -1.418851 -0.052916 0.120658 7 1 0 -1.290424 0.282132 -2.002845 8 1 0 1.290424 -0.282132 -2.002845 9 1 0 2.504494 0.019197 0.087204 10 1 0 1.221133 -0.140921 2.235191 11 1 0 -1.221133 0.140921 2.235191 12 1 0 -2.504494 -0.019197 0.087204 13 1 0 0.770990 1.320471 -1.459415 14 1 0 -0.770990 -1.320471 -1.459415 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0841163 5.0098181 2.6474083 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9200491724 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\hexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001338 Ang= -0.15 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=2.27D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.310470859754E-01 A.U. after 9 cycles NFock= 8 Conv=0.66D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000363719 -0.000045193 0.000177741 2 6 0.000361991 -0.000048875 -0.000180275 3 6 -0.000122401 0.000159852 -0.000030048 4 6 -0.000045700 -0.000130374 0.000084313 5 6 0.000040969 -0.000127236 -0.000091252 6 6 0.000128153 0.000153405 0.000038486 7 1 -0.000009700 -0.000063211 -0.000155725 8 1 0.000007221 -0.000071813 0.000152088 9 1 0.000069391 -0.000027071 0.000006697 10 1 0.000047216 0.000058278 -0.000015136 11 1 -0.000045061 0.000059072 0.000018297 12 1 -0.000070331 -0.000024107 -0.000008076 13 1 -0.000069075 0.000055009 -0.000001776 14 1 0.000071045 0.000052263 0.000004665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363719 RMS 0.000115706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258918 RMS 0.000050418 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -6.94D-06 DEPred=-8.09D-06 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 4.05D-02 DXNew= 1.8740D+00 1.2144D-01 Trust test= 8.59D-01 RLast= 4.05D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00796 0.01038 0.01317 0.01508 Eigenvalues --- 0.01954 0.02377 0.03539 0.03972 0.05087 Eigenvalues --- 0.05329 0.09399 0.09572 0.09600 0.12172 Eigenvalues --- 0.15523 0.15991 0.16000 0.16187 0.21015 Eigenvalues --- 0.21173 0.21999 0.27882 0.27999 0.29555 Eigenvalues --- 0.32487 0.36281 0.36591 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37311 0.39090 0.51101 Eigenvalues --- 0.70479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.15055721D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16587 -0.06915 -0.11867 0.02160 0.00035 Iteration 1 RMS(Cart)= 0.00257203 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 ClnCor: largest displacement from symmetrization is 2.40D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91001 0.00026 0.00003 0.00108 0.00111 2.91112 R2 2.83800 0.00004 -0.00012 0.00019 0.00007 2.83808 R3 2.09203 0.00014 0.00015 0.00036 0.00051 2.09254 R4 2.10180 -0.00002 -0.00036 0.00011 -0.00025 2.10155 R5 2.83800 0.00004 -0.00012 0.00019 0.00007 2.83808 R6 2.09203 0.00014 0.00015 0.00036 0.00051 2.09254 R7 2.10180 -0.00002 -0.00036 0.00011 -0.00025 2.10155 R8 2.53674 -0.00007 0.00009 -0.00033 -0.00023 2.53651 R9 2.05353 0.00007 0.00002 0.00023 0.00025 2.05378 R10 2.76807 0.00000 -0.00014 -0.00004 -0.00017 2.76790 R11 2.05418 0.00007 -0.00008 0.00023 0.00016 2.05433 R12 2.53674 -0.00007 0.00009 -0.00033 -0.00023 2.53651 R13 2.05418 0.00007 -0.00008 0.00023 0.00016 2.05433 R14 2.05353 0.00007 0.00002 0.00023 0.00025 2.05378 A1 1.97825 -0.00005 0.00055 -0.00006 0.00049 1.97873 A2 1.91057 -0.00002 -0.00029 -0.00037 -0.00065 1.90992 A3 1.91292 -0.00003 -0.00009 -0.00035 -0.00044 1.91248 A4 1.92619 0.00002 -0.00060 0.00008 -0.00053 1.92567 A5 1.88441 0.00002 -0.00010 0.00010 0.00000 1.88441 A6 1.84670 0.00005 0.00054 0.00065 0.00119 1.84789 A7 1.97825 -0.00005 0.00055 -0.00006 0.00049 1.97873 A8 1.91057 -0.00002 -0.00029 -0.00037 -0.00065 1.90992 A9 1.91292 -0.00003 -0.00009 -0.00035 -0.00044 1.91248 A10 1.92619 0.00002 -0.00060 0.00008 -0.00053 1.92567 A11 1.88441 0.00002 -0.00010 0.00010 0.00000 1.88441 A12 1.84670 0.00005 0.00054 0.00065 0.00119 1.84789 A13 2.12705 0.00002 0.00051 0.00014 0.00065 2.12770 A14 2.01945 -0.00003 -0.00018 -0.00026 -0.00044 2.01901 A15 2.13624 0.00001 -0.00034 0.00015 -0.00019 2.13605 A16 2.10488 0.00003 0.00002 0.00010 0.00012 2.10501 A17 2.13650 -0.00002 -0.00013 -0.00014 -0.00026 2.13624 A18 2.04179 0.00000 0.00011 0.00003 0.00014 2.04194 A19 2.10488 0.00003 0.00002 0.00010 0.00012 2.10501 A20 2.04179 0.00000 0.00011 0.00003 0.00014 2.04194 A21 2.13650 -0.00002 -0.00013 -0.00014 -0.00026 2.13624 A22 2.12705 0.00002 0.00051 0.00014 0.00065 2.12770 A23 2.01945 -0.00003 -0.00018 -0.00026 -0.00044 2.01901 A24 2.13624 0.00001 -0.00034 0.00015 -0.00019 2.13605 D1 0.57430 -0.00002 -0.00413 -0.00095 -0.00508 0.56922 D2 2.73290 -0.00003 -0.00474 -0.00117 -0.00591 2.72699 D3 -1.53212 0.00001 -0.00431 -0.00079 -0.00510 -1.53722 D4 2.73290 -0.00003 -0.00474 -0.00117 -0.00591 2.72699 D5 -1.39169 -0.00004 -0.00535 -0.00139 -0.00674 -1.39843 D6 0.62648 0.00000 -0.00492 -0.00101 -0.00593 0.62055 D7 -1.53212 0.00001 -0.00431 -0.00079 -0.00510 -1.53722 D8 0.62648 0.00000 -0.00492 -0.00101 -0.00593 0.62055 D9 2.64465 0.00003 -0.00449 -0.00063 -0.00512 2.63953 D10 -0.41199 0.00001 0.00276 0.00102 0.00378 -0.40821 D11 2.76102 0.00001 0.00289 0.00024 0.00314 2.76416 D12 -2.56201 0.00004 0.00319 0.00149 0.00468 -2.55733 D13 0.61100 0.00005 0.00333 0.00071 0.00404 0.61504 D14 1.71048 -0.00004 0.00293 0.00061 0.00354 1.71402 D15 -1.39970 -0.00004 0.00306 -0.00017 0.00290 -1.39680 D16 -0.41199 0.00001 0.00276 0.00102 0.00378 -0.40821 D17 2.76102 0.00001 0.00289 0.00024 0.00314 2.76416 D18 -2.56201 0.00004 0.00319 0.00149 0.00468 -2.55733 D19 0.61100 0.00005 0.00333 0.00071 0.00404 0.61504 D20 1.71048 -0.00004 0.00293 0.00061 0.00354 1.71402 D21 -1.39970 -0.00004 0.00306 -0.00017 0.00290 -1.39680 D22 0.02799 -0.00001 0.00022 -0.00108 -0.00086 0.02713 D23 -3.11730 0.00002 0.00064 -0.00023 0.00040 -3.11690 D24 3.13605 -0.00001 0.00008 -0.00025 -0.00018 3.13587 D25 -0.00924 0.00002 0.00050 0.00059 0.00108 -0.00815 D26 0.18666 0.00003 -0.00189 0.00119 -0.00070 0.18596 D27 -2.95143 0.00001 -0.00229 0.00039 -0.00189 -2.95333 D28 -2.95143 0.00001 -0.00229 0.00039 -0.00189 -2.95333 D29 0.19366 -0.00002 -0.00268 -0.00040 -0.00309 0.19057 D30 0.02799 -0.00001 0.00022 -0.00108 -0.00086 0.02713 D31 3.13605 -0.00001 0.00008 -0.00025 -0.00018 3.13587 D32 -3.11730 0.00002 0.00064 -0.00023 0.00040 -3.11690 D33 -0.00924 0.00002 0.00050 0.00059 0.00108 -0.00815 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.009697 0.001800 NO RMS Displacement 0.002572 0.001200 NO Predicted change in Energy=-7.745941D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825038 0.881813 0.076301 2 6 0 0.700777 0.859480 -0.134729 3 6 0 1.368034 2.161991 0.202572 4 6 0 0.698672 3.325405 0.193041 5 6 0 -0.732146 3.360064 -0.118290 6 6 0 -1.443729 2.224189 -0.189755 7 1 0 -1.296314 0.107970 -0.560275 8 1 0 1.142718 0.035733 0.458814 9 1 0 2.430352 2.103386 0.424410 10 1 0 1.178755 4.275426 0.413905 11 1 0 -1.176836 4.337566 -0.287234 12 1 0 -2.507261 2.216618 -0.413376 13 1 0 0.926510 0.623556 -1.197805 14 1 0 -1.060324 0.597460 1.125363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540501 0.000000 3 C 2.542512 1.501845 0.000000 4 C 2.882093 2.487614 1.342263 0.000000 5 C 2.487614 2.882093 2.439076 1.464708 0.000000 6 C 1.501845 2.542512 2.839684 2.439076 1.342263 7 H 1.107323 2.175828 3.449593 3.859966 3.330128 8 H 2.175828 1.107323 2.153462 3.330128 3.859966 9 H 3.494421 2.202582 1.086814 2.132036 3.446035 10 H 3.955474 3.492585 2.132392 1.087107 2.184642 11 H 3.492585 3.955474 3.383696 2.184642 1.087107 12 H 2.202582 3.494421 3.924321 3.446035 2.132036 13 H 2.181276 1.112091 2.126684 3.047352 3.377125 14 H 1.112091 2.181276 3.032528 3.377125 3.047352 6 7 8 9 10 6 C 0.000000 7 H 2.153462 0.000000 8 H 3.449593 2.644360 0.000000 9 H 3.924321 4.340429 2.436056 0.000000 10 H 3.383696 4.943954 4.240084 2.506864 0.000000 11 H 2.132392 4.240084 4.943954 4.302302 2.458509 12 H 1.086814 2.436056 4.340429 5.009464 4.302302 13 H 3.032528 2.369223 1.771064 2.661394 3.999675 14 H 2.126684 1.771064 2.369223 3.865742 4.364296 11 12 13 14 11 H 0.000000 12 H 2.506864 0.000000 13 H 4.364296 3.865742 0.000000 14 H 3.999675 2.661394 3.057008 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731908 -0.239992 -1.202159 2 6 0 0.731908 0.239992 -1.202159 3 6 0 1.418664 0.057812 0.120987 4 6 0 0.731908 -0.025544 1.271242 5 6 0 -0.731908 0.025544 1.271242 6 6 0 -1.418664 -0.057812 0.120987 7 1 0 -1.291344 0.283882 -2.001378 8 1 0 1.291344 -0.283882 -2.001378 9 1 0 2.504572 0.028276 0.087881 10 1 0 1.221834 -0.134860 2.235516 11 1 0 -1.221834 0.134860 2.235516 12 1 0 -2.504572 -0.028276 0.087881 13 1 0 0.769751 1.320534 -1.462436 14 1 0 -0.769751 -1.320534 -1.462436 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833700 5.0087323 2.6462434 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9114244021 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\hexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001416 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=1.32D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.310462333588E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000090069 -0.000000046 0.000026737 2 6 0.000090033 -0.000001912 -0.000026790 3 6 -0.000038675 -0.000026270 0.000032084 4 6 -0.000028195 -0.000004720 -0.000023574 5 6 0.000027980 -0.000007013 0.000023258 6 6 0.000037717 -0.000025907 -0.000033489 7 1 0.000026640 0.000006862 -0.000015974 8 1 -0.000026386 0.000006965 0.000016346 9 1 0.000030631 -0.000023366 -0.000011132 10 1 0.000009080 0.000038677 0.000010307 11 1 -0.000007645 0.000039483 -0.000008202 12 1 -0.000031479 -0.000022792 0.000009888 13 1 -0.000029017 0.000010517 0.000001676 14 1 0.000029385 0.000009521 -0.000001137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090069 RMS 0.000029821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039904 RMS 0.000015358 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.53D-07 DEPred=-7.75D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.21D-02 DXMaxT set to 1.11D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00112 0.00796 0.01063 0.01316 0.01574 Eigenvalues --- 0.01954 0.02376 0.03540 0.03852 0.04680 Eigenvalues --- 0.05331 0.09073 0.09400 0.09575 0.12174 Eigenvalues --- 0.15373 0.15992 0.16000 0.16242 0.21034 Eigenvalues --- 0.21187 0.21999 0.27535 0.27883 0.29835 Eigenvalues --- 0.32294 0.35811 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37322 0.38025 0.38912 0.51105 Eigenvalues --- 0.70983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.92267426D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04104 0.02838 -0.04684 -0.04650 0.02392 Iteration 1 RMS(Cart)= 0.00029946 RMS(Int)= 0.00000822 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000822 ClnCor: largest displacement from symmetrization is 3.96D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91112 0.00001 0.00004 0.00011 0.00016 2.91129 R2 2.83808 -0.00002 -0.00005 -0.00003 -0.00008 2.83800 R3 2.09254 -0.00001 0.00008 -0.00005 0.00004 2.09257 R4 2.10155 -0.00001 -0.00010 0.00004 -0.00006 2.10148 R5 2.83808 -0.00002 -0.00005 -0.00003 -0.00008 2.83800 R6 2.09254 -0.00001 0.00008 -0.00005 0.00004 2.09257 R7 2.10155 -0.00001 -0.00010 0.00004 -0.00006 2.10148 R8 2.53651 0.00004 0.00001 0.00005 0.00005 2.53656 R9 2.05378 0.00003 0.00001 0.00010 0.00010 2.05388 R10 2.76790 0.00000 -0.00001 -0.00003 -0.00004 2.76785 R11 2.05433 0.00004 0.00002 0.00010 0.00012 2.05445 R12 2.53651 0.00004 0.00001 0.00005 0.00005 2.53656 R13 2.05433 0.00004 0.00002 0.00010 0.00012 2.05445 R14 2.05378 0.00003 0.00001 0.00010 0.00010 2.05388 A1 1.97873 0.00000 -0.00005 0.00003 0.00001 1.97875 A2 1.90992 -0.00002 -0.00009 -0.00017 -0.00028 1.90964 A3 1.91248 -0.00002 -0.00014 -0.00007 -0.00021 1.91227 A4 1.92567 0.00001 -0.00005 0.00004 -0.00001 1.92565 A5 1.88441 0.00001 0.00001 0.00011 0.00011 1.88452 A6 1.84789 0.00002 0.00034 0.00007 0.00041 1.84830 A7 1.97873 0.00000 -0.00005 0.00003 0.00001 1.97875 A8 1.90992 -0.00002 -0.00009 -0.00017 -0.00028 1.90964 A9 1.91248 -0.00002 -0.00014 -0.00007 -0.00021 1.91227 A10 1.92567 0.00001 -0.00005 0.00004 -0.00001 1.92565 A11 1.88441 0.00001 0.00001 0.00011 0.00011 1.88452 A12 1.84789 0.00002 0.00034 0.00007 0.00041 1.84830 A13 2.12770 0.00000 0.00006 0.00000 0.00008 2.12778 A14 2.01901 -0.00003 -0.00005 -0.00015 -0.00021 2.01880 A15 2.13605 0.00002 -0.00001 0.00014 0.00012 2.13617 A16 2.10501 -0.00001 -0.00003 0.00003 0.00000 2.10501 A17 2.13624 0.00001 -0.00002 0.00006 0.00004 2.13627 A18 2.04194 -0.00001 0.00005 -0.00009 -0.00004 2.04190 A19 2.10501 -0.00001 -0.00003 0.00003 0.00000 2.10501 A20 2.04194 -0.00001 0.00005 -0.00009 -0.00004 2.04190 A21 2.13624 0.00001 -0.00002 0.00006 0.00004 2.13627 A22 2.12770 0.00000 0.00006 0.00000 0.00008 2.12778 A23 2.01901 -0.00003 -0.00005 -0.00015 -0.00021 2.01880 A24 2.13605 0.00002 -0.00001 0.00014 0.00012 2.13617 D1 0.56922 0.00001 -0.00013 -0.00019 -0.00033 0.56889 D2 2.72699 0.00000 -0.00030 -0.00025 -0.00055 2.72644 D3 -1.53722 0.00000 -0.00002 -0.00031 -0.00033 -1.53755 D4 2.72699 0.00000 -0.00030 -0.00025 -0.00055 2.72644 D5 -1.39843 0.00000 -0.00047 -0.00030 -0.00077 -1.39920 D6 0.62055 0.00000 -0.00019 -0.00036 -0.00055 0.62000 D7 -1.53722 0.00000 -0.00002 -0.00031 -0.00033 -1.53755 D8 0.62055 0.00000 -0.00019 -0.00036 -0.00055 0.62000 D9 2.63953 0.00000 0.00009 -0.00042 -0.00034 2.63919 D10 -0.40821 0.00000 0.00003 0.00008 0.00010 -0.40810 D11 2.76416 0.00000 0.00009 0.00047 0.00056 2.76472 D12 -2.55733 0.00001 0.00023 0.00025 0.00047 -2.55686 D13 0.61504 0.00002 0.00029 0.00065 0.00093 0.61597 D14 1.71402 -0.00002 -0.00016 0.00009 -0.00007 1.71395 D15 -1.39680 -0.00001 -0.00010 0.00048 0.00038 -1.39641 D16 -0.40821 0.00000 0.00003 0.00008 0.00010 -0.40810 D17 2.76416 0.00000 0.00009 0.00047 0.00056 2.76472 D18 -2.55733 0.00001 0.00023 0.00025 0.00047 -2.55686 D19 0.61504 0.00002 0.00029 0.00065 0.00093 0.61597 D20 1.71402 -0.00002 -0.00016 0.00009 -0.00007 1.71395 D21 -1.39680 -0.00001 -0.00010 0.00048 0.00038 -1.39641 D22 0.02713 0.00000 0.00015 0.00018 0.00032 0.02745 D23 -3.11690 0.00000 0.00027 -0.00014 0.00013 -3.11677 D24 3.13587 0.00000 0.00008 -0.00025 -0.00017 3.13571 D25 -0.00815 -0.00001 0.00020 -0.00057 -0.00037 -0.00852 D26 0.18596 0.00000 -0.00024 -0.00031 -0.00055 0.18541 D27 -2.95333 0.00000 -0.00035 0.00000 -0.00036 -2.95368 D28 -2.95333 0.00000 -0.00035 0.00000 -0.00036 -2.95368 D29 0.19057 0.00000 -0.00047 0.00030 -0.00017 0.19040 D30 0.02713 0.00000 0.00015 0.00018 0.00032 0.02745 D31 3.13587 0.00000 0.00008 -0.00025 -0.00017 3.13571 D32 -3.11690 0.00000 0.00027 -0.00014 0.00013 -3.11677 D33 -0.00815 -0.00001 0.00020 -0.00057 -0.00037 -0.00852 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001221 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-6.395815D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5405 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5018 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1073 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1121 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5018 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1073 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1121 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3423 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4647 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0871 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3423 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0871 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3731 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.4303 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5769 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.3325 -DE/DX = 0.0 ! ! A5 A(6,1,14) 107.9687 -DE/DX = 0.0 ! ! A6 A(7,1,14) 105.8765 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3731 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.4303 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.5769 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.3325 -DE/DX = 0.0 ! ! A11 A(3,2,13) 107.9687 -DE/DX = 0.0 ! ! A12 A(8,2,13) 105.8765 -DE/DX = 0.0 ! ! A13 A(2,3,4) 121.9082 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.6806 -DE/DX = 0.0 ! ! A15 A(4,3,9) 122.3867 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.6081 -DE/DX = 0.0 ! ! A17 A(3,4,10) 122.3974 -DE/DX = 0.0 ! ! A18 A(5,4,10) 116.9944 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.6081 -DE/DX = 0.0 ! ! A20 A(4,5,11) 116.9944 -DE/DX = 0.0 ! ! A21 A(6,5,11) 122.3974 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9082 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.6806 -DE/DX = 0.0 ! ! A24 A(5,6,12) 122.3867 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 32.6138 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 156.2448 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -88.0761 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 156.2448 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -80.1243 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 35.5549 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -88.0761 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 35.5549 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) 151.234 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -23.3887 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 158.3748 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -146.5245 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 35.239 -DE/DX = 0.0 ! ! D14 D(14,1,6,5) 98.2059 -DE/DX = 0.0 ! ! D15 D(14,1,6,12) -80.0306 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -23.3887 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 158.3748 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -146.5245 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 35.239 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) 98.2059 -DE/DX = 0.0 ! ! D21 D(13,2,3,9) -80.0306 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 1.5544 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) -178.585 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) 179.6723 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) -0.4671 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 10.6547 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -169.2132 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -169.2132 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 10.919 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 1.5544 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 179.6723 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -178.585 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.4671 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825038 0.881813 0.076301 2 6 0 0.700777 0.859480 -0.134729 3 6 0 1.368034 2.161991 0.202572 4 6 0 0.698672 3.325405 0.193041 5 6 0 -0.732146 3.360064 -0.118290 6 6 0 -1.443729 2.224189 -0.189755 7 1 0 -1.296314 0.107970 -0.560275 8 1 0 1.142718 0.035733 0.458814 9 1 0 2.430352 2.103386 0.424410 10 1 0 1.178755 4.275426 0.413905 11 1 0 -1.176836 4.337566 -0.287234 12 1 0 -2.507261 2.216618 -0.413376 13 1 0 0.926510 0.623556 -1.197805 14 1 0 -1.060324 0.597460 1.125363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540501 0.000000 3 C 2.542512 1.501845 0.000000 4 C 2.882093 2.487614 1.342263 0.000000 5 C 2.487614 2.882093 2.439076 1.464708 0.000000 6 C 1.501845 2.542512 2.839684 2.439076 1.342263 7 H 1.107323 2.175828 3.449593 3.859966 3.330128 8 H 2.175828 1.107323 2.153462 3.330128 3.859966 9 H 3.494421 2.202582 1.086814 2.132036 3.446035 10 H 3.955474 3.492585 2.132392 1.087107 2.184642 11 H 3.492585 3.955474 3.383696 2.184642 1.087107 12 H 2.202582 3.494421 3.924321 3.446035 2.132036 13 H 2.181276 1.112091 2.126684 3.047352 3.377125 14 H 1.112091 2.181276 3.032528 3.377125 3.047352 6 7 8 9 10 6 C 0.000000 7 H 2.153462 0.000000 8 H 3.449593 2.644360 0.000000 9 H 3.924321 4.340429 2.436056 0.000000 10 H 3.383696 4.943954 4.240084 2.506864 0.000000 11 H 2.132392 4.240084 4.943954 4.302302 2.458509 12 H 1.086814 2.436056 4.340429 5.009464 4.302302 13 H 3.032528 2.369223 1.771064 2.661394 3.999675 14 H 2.126684 1.771064 2.369223 3.865742 4.364296 11 12 13 14 11 H 0.000000 12 H 2.506864 0.000000 13 H 4.364296 3.865742 0.000000 14 H 3.999675 2.661394 3.057008 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731908 -0.239992 -1.202159 2 6 0 0.731908 0.239992 -1.202159 3 6 0 1.418664 0.057812 0.120987 4 6 0 0.731908 -0.025544 1.271242 5 6 0 -0.731908 0.025544 1.271242 6 6 0 -1.418664 -0.057812 0.120987 7 1 0 -1.291344 0.283882 -2.001378 8 1 0 1.291344 -0.283882 -2.001378 9 1 0 2.504572 0.028276 0.087881 10 1 0 1.221834 -0.134860 2.235516 11 1 0 -1.221834 0.134860 2.235516 12 1 0 -2.504572 -0.028276 0.087881 13 1 0 0.769751 1.320534 -1.462436 14 1 0 -0.769751 -1.320534 -1.462436 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833700 5.0087323 2.6462434 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07516 -0.95093 -0.94718 -0.79636 -0.75835 Alpha occ. eigenvalues -- -0.63246 -0.60666 -0.55674 -0.53173 -0.51212 Alpha occ. eigenvalues -- -0.48652 -0.46494 -0.42932 -0.41363 -0.41196 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07995 0.14678 0.15497 0.17007 Alpha virt. eigenvalues -- 0.18073 0.20111 0.21097 0.21259 0.22118 Alpha virt. eigenvalues -- 0.22421 0.22951 0.23263 0.23622 0.24157 Alpha virt. eigenvalues -- 0.24177 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07516 -0.95093 -0.94718 -0.79636 -0.75835 1 1 C 1S 0.37217 -0.39238 -0.22978 0.36237 -0.14255 2 1PX 0.05230 -0.07129 0.13996 -0.18582 -0.16069 3 1PY 0.02783 -0.01991 0.01041 -0.07029 -0.00692 4 1PZ 0.08400 0.07807 -0.08284 -0.03391 0.18516 5 2 C 1S 0.37217 -0.39238 0.22978 -0.36237 -0.14255 6 1PX -0.05230 0.07129 0.13996 -0.18582 0.16069 7 1PY -0.02783 0.01991 0.01041 -0.07029 0.00692 8 1PZ 0.08400 0.07807 0.08284 0.03391 0.18516 9 3 C 1S 0.36472 0.07070 0.47015 0.02806 0.36306 10 1PX -0.12175 -0.02795 -0.00439 -0.00840 0.14879 11 1PY 0.00225 -0.01804 0.00691 -0.05068 0.00038 12 1PZ 0.00570 0.23048 0.03380 0.31089 -0.01525 13 4 C 1S 0.34937 0.41089 0.26874 0.28002 -0.21039 14 1PX -0.04551 -0.07161 0.18236 0.17682 0.24214 15 1PY 0.00928 0.00274 0.01128 -0.01660 0.00808 16 1PZ -0.12157 0.01926 -0.11018 0.00449 -0.23640 17 5 C 1S 0.34937 0.41089 -0.26874 -0.28002 -0.21039 18 1PX 0.04551 0.07161 0.18236 0.17682 -0.24214 19 1PY -0.00928 -0.00274 0.01128 -0.01660 -0.00808 20 1PZ -0.12157 0.01926 0.11018 -0.00449 -0.23640 21 6 C 1S 0.36472 0.07070 -0.47015 -0.02806 0.36306 22 1PX 0.12175 0.02795 -0.00439 -0.00840 -0.14879 23 1PY -0.00225 0.01804 0.00691 -0.05068 -0.00038 24 1PZ 0.00570 0.23048 -0.03380 -0.31089 -0.01525 25 7 H 1S 0.13627 -0.19304 -0.10724 0.21094 -0.09705 26 8 H 1S 0.13627 -0.19304 0.10724 -0.21094 -0.09705 27 9 H 1S 0.11486 0.01533 0.21443 0.00149 0.25551 28 10 H 1S 0.10397 0.18168 0.11469 0.17472 -0.15800 29 11 H 1S 0.10397 0.18168 -0.11469 -0.17472 -0.15800 30 12 H 1S 0.11486 0.01533 -0.21443 -0.00149 0.25551 31 13 H 1S 0.14652 -0.17433 0.10006 -0.20736 -0.08262 32 14 H 1S 0.14652 -0.17433 -0.10006 0.20736 -0.08262 6 7 8 9 10 O O O O O Eigenvalues -- -0.63246 -0.60666 -0.55674 -0.53173 -0.51212 1 1 C 1S 0.01648 -0.15888 0.09251 0.00270 0.04648 2 1PX -0.14337 -0.03750 -0.15876 0.27734 -0.02675 3 1PY -0.02351 0.30797 0.37887 0.07304 0.11545 4 1PZ -0.23738 0.13191 -0.17383 -0.28006 0.16777 5 2 C 1S 0.01648 0.15888 -0.09251 0.00270 -0.04648 6 1PX 0.14337 -0.03750 -0.15876 -0.27734 -0.02675 7 1PY 0.02351 0.30797 0.37887 -0.07304 0.11545 8 1PZ -0.23738 -0.13191 0.17383 -0.28006 -0.16777 9 3 C 1S 0.03057 -0.20402 0.12596 -0.02748 -0.06120 10 1PX 0.34855 -0.18541 0.05776 -0.03773 0.46724 11 1PY -0.00478 0.08909 0.17005 -0.08290 0.00248 12 1PZ 0.01832 0.12279 0.03429 0.40124 -0.02330 13 4 C 1S 0.04091 0.20927 -0.11552 -0.00198 -0.03968 14 1PX 0.19058 0.10156 -0.05062 0.33308 0.02013 15 1PY -0.02101 0.03338 0.15136 -0.01668 -0.04384 16 1PZ 0.32151 0.14094 -0.16124 -0.22056 0.29782 17 5 C 1S 0.04091 -0.20927 0.11552 -0.00198 0.03968 18 1PX -0.19058 0.10156 -0.05062 -0.33308 0.02013 19 1PY 0.02101 0.03338 0.15136 0.01668 -0.04384 20 1PZ 0.32151 -0.14094 0.16124 -0.22056 -0.29782 21 6 C 1S 0.03057 0.20402 -0.12596 -0.02748 0.06120 22 1PX -0.34855 -0.18541 0.05776 0.03773 0.46724 23 1PY 0.00478 0.08909 0.17005 0.08290 0.00248 24 1PZ 0.01832 -0.12279 -0.03429 0.40124 0.02330 25 7 H 1S 0.16299 -0.02876 0.31708 0.07118 -0.01687 26 8 H 1S 0.16299 0.02876 -0.31708 0.07118 0.01687 27 9 H 1S 0.24140 -0.23265 0.10323 -0.05354 0.31623 28 10 H 1S 0.26171 0.21557 -0.18703 -0.03741 0.18066 29 11 H 1S 0.26171 -0.21557 0.18703 -0.03741 -0.18066 30 12 H 1S 0.24140 0.23265 -0.10323 -0.05354 -0.31623 31 13 H 1S 0.06598 0.29253 0.17941 -0.00794 0.08672 32 14 H 1S 0.06598 -0.29253 -0.17941 -0.00794 -0.08672 11 12 13 14 15 O O O O O Eigenvalues -- -0.48652 -0.46494 -0.42932 -0.41363 -0.41196 1 1 C 1S 0.08634 0.00593 0.01228 -0.00235 0.01453 2 1PX 0.36318 0.05483 -0.03102 0.38840 0.05535 3 1PY 0.07311 0.48814 0.01500 -0.08274 -0.14872 4 1PZ 0.30843 -0.02571 0.38985 -0.05545 0.04389 5 2 C 1S 0.08634 0.00593 -0.01228 -0.00235 -0.01453 6 1PX -0.36318 -0.05483 -0.03102 -0.38840 0.05535 7 1PY -0.07311 -0.48814 0.01500 0.08274 -0.14872 8 1PZ 0.30843 -0.02571 -0.38985 -0.05545 -0.04389 9 3 C 1S 0.01145 0.02641 -0.02618 -0.00306 -0.02366 10 1PX -0.03091 0.05650 0.09107 0.30883 0.02953 11 1PY -0.00443 -0.21746 -0.06623 0.02622 0.37547 12 1PZ -0.09287 -0.09886 0.36450 0.05662 0.03212 13 4 C 1S -0.06573 0.00492 -0.03303 0.01170 0.01105 14 1PX 0.27557 -0.13737 0.01280 -0.33065 0.02559 15 1PY -0.03003 -0.09913 0.02269 0.03677 0.54470 16 1PZ 0.23787 0.00995 -0.29558 -0.02733 0.07482 17 5 C 1S -0.06573 0.00492 0.03303 0.01170 -0.01105 18 1PX -0.27557 0.13737 0.01280 0.33065 0.02559 19 1PY 0.03003 0.09913 0.02269 -0.03677 0.54470 20 1PZ 0.23787 0.00995 0.29558 -0.02733 -0.07482 21 6 C 1S 0.01145 0.02641 0.02618 -0.00306 0.02366 22 1PX 0.03091 -0.05650 0.09107 -0.30883 0.02953 23 1PY 0.00443 0.21746 -0.06623 -0.02622 0.37547 24 1PZ -0.09287 -0.09886 -0.36450 0.05662 -0.03212 25 7 H 1S -0.23847 0.17612 -0.20890 -0.16666 -0.10613 26 8 H 1S -0.23847 0.17612 0.20890 -0.16666 0.10613 27 9 H 1S -0.01807 0.07126 0.05368 0.27224 0.00080 28 10 H 1S 0.22437 -0.03021 -0.24244 -0.14809 0.02755 29 11 H 1S 0.22437 -0.03021 0.24244 -0.14809 -0.02755 30 12 H 1S -0.01807 0.07126 -0.05368 0.27224 -0.00080 31 13 H 1S -0.07182 -0.36227 0.07756 0.06754 -0.11895 32 14 H 1S -0.07182 -0.36227 -0.07756 0.06754 0.11895 16 17 18 19 20 O V V V V Eigenvalues -- -0.32409 0.02134 0.07995 0.14678 0.15497 1 1 C 1S 0.01282 0.02398 -0.00911 0.11213 0.13866 2 1PX 0.02761 0.04942 -0.01972 0.56677 -0.13104 3 1PY 0.16908 -0.00942 -0.00449 0.11949 0.06886 4 1PZ -0.01437 0.00089 0.00357 -0.12509 0.41393 5 2 C 1S 0.01282 -0.02398 -0.00911 -0.11213 0.13866 6 1PX -0.02761 0.04942 0.01972 0.56677 0.13104 7 1PY -0.16908 -0.00942 0.00449 0.11949 -0.06886 8 1PZ -0.01437 -0.00089 0.00357 0.12509 0.41393 9 3 C 1S 0.01020 0.00181 0.00820 -0.08869 -0.18861 10 1PX 0.00520 0.01549 -0.01692 0.16966 0.15825 11 1PY 0.50573 0.55238 -0.42759 -0.05787 -0.03659 12 1PZ 0.04692 0.06777 -0.02716 0.11934 0.39927 13 4 C 1S -0.00152 -0.00103 -0.00033 -0.04309 0.01226 14 1PX 0.01580 -0.01321 0.01812 0.20447 -0.01718 15 1PY 0.42173 -0.41699 0.55142 0.01125 -0.02151 16 1PZ 0.03034 -0.04209 0.05691 -0.01188 0.11572 17 5 C 1S -0.00152 0.00103 -0.00033 0.04309 0.01226 18 1PX -0.01580 -0.01321 -0.01812 0.20447 0.01718 19 1PY -0.42173 -0.41699 -0.55142 0.01125 0.02151 20 1PZ 0.03034 0.04209 0.05691 0.01188 0.11572 21 6 C 1S 0.01020 -0.00181 0.00820 0.08869 -0.18861 22 1PX -0.00520 0.01549 0.01692 0.16966 -0.15825 23 1PY -0.50573 0.55238 0.42759 -0.05787 0.03659 24 1PZ 0.04692 -0.06777 -0.02716 -0.11934 0.39927 25 7 H 1S 0.08618 -0.05963 -0.04043 0.08585 0.14295 26 8 H 1S 0.08618 0.05963 -0.04043 -0.08585 0.14295 27 9 H 1S -0.00315 -0.00769 -0.00699 -0.15725 0.00702 28 10 H 1S -0.01081 -0.01361 -0.01827 -0.07496 -0.16268 29 11 H 1S -0.01081 0.01361 -0.01827 0.07496 -0.16268 30 12 H 1S -0.00315 0.00769 -0.00699 0.15725 0.00702 31 13 H 1S -0.15998 -0.08548 0.07690 -0.01976 0.06997 32 14 H 1S -0.15998 0.08548 0.07690 0.01976 0.06997 21 22 23 24 25 V V V V V Eigenvalues -- 0.17007 0.18073 0.20111 0.21097 0.21259 1 1 C 1S -0.25655 0.10138 -0.04427 -0.14689 -0.05367 2 1PX -0.22740 -0.10951 -0.10662 0.14142 0.07241 3 1PY -0.22443 0.10374 0.37581 -0.21061 -0.18349 4 1PZ -0.26877 0.26746 -0.21430 0.00444 0.16322 5 2 C 1S 0.25655 -0.10138 0.04427 -0.14689 -0.05367 6 1PX -0.22740 -0.10951 -0.10662 -0.14142 -0.07241 7 1PY -0.22443 0.10374 0.37581 0.21061 0.18349 8 1PZ 0.26877 -0.26746 0.21430 0.00444 0.16322 9 3 C 1S -0.10624 0.13958 -0.01520 0.23334 -0.28317 10 1PX 0.14769 0.02478 -0.01454 -0.29998 -0.07238 11 1PY 0.00897 0.02712 -0.07306 -0.02622 -0.02494 12 1PZ 0.18762 -0.33433 0.09108 0.13777 -0.07108 13 4 C 1S -0.18611 -0.15563 -0.06279 -0.16964 -0.04893 14 1PX 0.35625 0.42531 0.02464 -0.10068 -0.00890 15 1PY -0.02767 -0.00477 0.01592 -0.02270 0.05714 16 1PZ 0.05144 -0.11385 0.06026 0.31879 -0.29557 17 5 C 1S 0.18611 0.15563 0.06279 -0.16964 -0.04893 18 1PX 0.35625 0.42531 0.02464 0.10068 0.00890 19 1PY -0.02767 -0.00477 0.01592 0.02270 -0.05714 20 1PZ -0.05144 0.11385 -0.06026 0.31879 -0.29557 21 6 C 1S 0.10624 -0.13958 0.01520 0.23334 -0.28317 22 1PX 0.14769 0.02478 -0.01454 0.29998 0.07238 23 1PY 0.00897 0.02712 -0.07306 0.02622 0.02494 24 1PZ -0.18762 0.33433 -0.09108 0.13777 -0.07108 25 7 H 1S 0.00351 0.00053 -0.37032 0.27549 0.26442 26 8 H 1S -0.00351 -0.00053 0.37032 0.27549 0.26442 27 9 H 1S -0.06662 -0.17833 0.02599 0.10768 0.27555 28 10 H 1S -0.08288 0.04910 -0.01345 -0.10482 0.29921 29 11 H 1S 0.08288 -0.04910 0.01345 -0.10482 0.29921 30 12 H 1S 0.06662 0.17833 -0.02599 0.10768 0.27555 31 13 H 1S 0.12328 -0.10256 -0.37284 -0.10203 -0.10957 32 14 H 1S -0.12328 0.10256 0.37284 -0.10203 -0.10957 26 27 28 29 30 V V V V V Eigenvalues -- 0.22118 0.22421 0.22951 0.23263 0.23622 1 1 C 1S -0.18567 -0.14352 0.24036 -0.19640 0.32616 2 1PX -0.01488 -0.05356 -0.14044 0.11296 0.02211 3 1PY 0.03809 0.35052 -0.06802 0.02987 -0.04226 4 1PZ 0.03063 -0.02014 -0.12243 0.10615 -0.17949 5 2 C 1S 0.18567 -0.14352 0.24036 0.19640 -0.32616 6 1PX -0.01488 0.05356 0.14044 0.11296 0.02211 7 1PY 0.03809 -0.35052 0.06802 0.02987 -0.04226 8 1PZ -0.03063 -0.02014 -0.12243 -0.10615 0.17949 9 3 C 1S -0.30303 -0.04379 -0.20075 -0.13991 -0.21834 10 1PX 0.04635 -0.25242 -0.23526 -0.25080 -0.16149 11 1PY 0.01569 0.04781 -0.00464 -0.00264 0.01668 12 1PZ -0.20345 0.09264 0.01874 0.11704 -0.13142 13 4 C 1S 0.37804 -0.15458 0.11184 -0.27867 -0.00620 14 1PX 0.13433 -0.08420 0.10681 0.07809 0.15235 15 1PY -0.00040 -0.02017 -0.01081 0.00686 0.00400 16 1PZ -0.07977 0.01379 0.09907 -0.12227 -0.15800 17 5 C 1S -0.37804 -0.15458 0.11184 0.27867 0.00620 18 1PX 0.13433 0.08420 -0.10681 0.07809 0.15235 19 1PY -0.00040 0.02017 0.01081 0.00686 0.00400 20 1PZ 0.07977 0.01379 0.09907 0.12227 0.15800 21 6 C 1S 0.30303 -0.04379 -0.20075 0.13991 0.21834 22 1PX 0.04635 0.25242 0.23526 -0.25080 -0.16149 23 1PY 0.01569 -0.04781 0.00464 -0.00264 0.01668 24 1PZ 0.20345 0.09264 0.01874 -0.11704 0.13142 25 7 H 1S 0.12813 -0.11018 -0.24852 0.22141 -0.27118 26 8 H 1S -0.12813 -0.11018 -0.24852 -0.22141 0.27118 27 9 H 1S 0.18373 0.25540 0.34782 0.30914 0.26634 28 10 H 1S -0.28624 0.13069 -0.20156 0.26065 0.06311 29 11 H 1S 0.28624 0.13069 -0.20156 -0.26065 -0.06311 30 12 H 1S -0.18373 0.25540 0.34782 -0.30914 -0.26634 31 13 H 1S -0.16696 0.38824 -0.22284 -0.17044 0.26673 32 14 H 1S 0.16696 0.38824 -0.22284 0.17044 -0.26673 31 32 V V Eigenvalues -- 0.24157 0.24177 1 1 C 1S 0.09455 0.23901 2 1PX 0.04823 -0.13028 3 1PY 0.00471 -0.05963 4 1PZ 0.11201 -0.07282 5 2 C 1S -0.09455 0.23901 6 1PX 0.04823 0.13028 7 1PY 0.00471 0.05963 8 1PZ -0.11201 -0.07282 9 3 C 1S 0.13323 0.12266 10 1PX -0.30320 0.01329 11 1PY 0.00135 -0.03491 12 1PZ 0.07106 0.26146 13 4 C 1S -0.06455 -0.30158 14 1PX 0.15373 -0.23061 15 1PY -0.03650 0.01867 16 1PZ 0.43918 -0.05456 17 5 C 1S 0.06455 -0.30158 18 1PX 0.15373 0.23061 19 1PY -0.03650 -0.01867 20 1PZ -0.43918 -0.05456 21 6 C 1S -0.13323 0.12266 22 1PX -0.30320 -0.01329 23 1PY 0.00135 0.03491 24 1PZ -0.07106 0.26146 25 7 H 1S 0.02001 -0.19554 26 8 H 1S -0.02001 -0.19554 27 9 H 1S 0.15616 -0.08244 28 10 H 1S -0.33701 0.32096 29 11 H 1S 0.33701 0.32096 30 12 H 1S -0.15616 -0.08244 31 13 H 1S 0.03247 -0.19166 32 14 H 1S -0.03247 -0.19166 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08233 2 1PX -0.01837 1.00620 3 1PY -0.01564 -0.03101 1.13056 4 1PZ -0.04216 0.03462 -0.01648 1.03795 5 2 C 1S 0.20061 0.41780 0.13778 0.02611 1.08233 6 1PX -0.41780 -0.66433 -0.24485 -0.02181 0.01837 7 1PY -0.13778 -0.24485 -0.01411 -0.00362 0.01564 8 1PZ 0.02611 0.02181 0.00362 0.08721 -0.04216 9 3 C 1S 0.00131 -0.00445 0.00617 -0.00704 0.23052 10 1PX 0.00625 0.01656 0.00417 -0.00776 -0.21786 11 1PY -0.00261 -0.01507 0.02060 -0.01376 0.05186 12 1PZ -0.00095 0.01423 0.00011 0.01102 -0.37060 13 4 C 1S -0.02508 -0.00792 -0.00933 -0.02167 0.00015 14 1PX 0.01492 -0.01838 0.00347 0.02824 0.00365 15 1PY 0.01845 0.03393 0.00057 0.00091 -0.00654 16 1PZ 0.01515 0.01910 0.00703 0.00153 0.01143 17 5 C 1S 0.00015 -0.00300 0.00236 -0.00919 -0.02508 18 1PX -0.00365 0.00789 -0.00235 0.01410 -0.01492 19 1PY 0.00654 0.00608 -0.06785 0.01156 -0.01845 20 1PZ 0.01143 -0.01852 0.00834 0.02709 0.01515 21 6 C 1S 0.23052 -0.20198 0.07069 0.43383 0.00131 22 1PX 0.21786 -0.07640 0.06081 0.33311 -0.00625 23 1PY -0.05186 0.02634 0.13521 -0.08860 0.00261 24 1PZ -0.37060 0.30219 -0.10911 -0.53496 -0.00095 25 7 H 1S 0.51043 -0.41771 0.42521 -0.59281 -0.00993 26 8 H 1S -0.00993 -0.00808 0.00107 -0.00837 0.51043 27 9 H 1S 0.03095 0.05876 0.01745 0.00192 -0.02164 28 10 H 1S 0.00954 0.00280 0.00227 0.00576 0.04463 29 11 H 1S 0.04463 -0.03484 0.01201 0.07567 0.00954 30 12 H 1S -0.02164 0.01080 -0.00968 -0.02836 0.03095 31 13 H 1S 0.00093 -0.00129 -0.01238 0.00278 0.49995 32 14 H 1S 0.49995 -0.00839 -0.82257 -0.18006 0.00093 6 7 8 9 10 6 1PX 1.00620 7 1PY -0.03101 1.13056 8 1PZ -0.03462 0.01648 1.03795 9 3 C 1S 0.20198 -0.07069 0.43383 1.11355 10 1PX -0.07640 0.06081 -0.33311 0.06140 1.05095 11 1PY 0.02634 0.13521 0.08860 -0.00226 0.00048 12 1PZ -0.30219 0.10911 -0.53496 -0.01198 -0.00687 13 4 C 1S 0.00300 -0.00236 -0.00919 0.32142 -0.27061 14 1PX 0.00789 -0.00235 -0.01410 0.25011 -0.06719 15 1PY 0.00608 -0.06785 -0.01156 0.02771 0.00497 16 1PZ 0.01852 -0.00834 0.02709 -0.44507 0.32770 17 5 C 1S 0.00792 0.00933 -0.02167 0.00145 0.01031 18 1PX -0.01838 0.00347 -0.02824 -0.00439 0.01634 19 1PY 0.03393 0.00057 -0.00091 -0.00252 -0.00374 20 1PZ -0.01910 -0.00703 0.00153 0.00692 0.00991 21 6 C 1S 0.00445 -0.00617 -0.00704 -0.02369 0.01690 22 1PX 0.01656 0.00417 0.00776 -0.01690 0.01015 23 1PY -0.01507 0.02060 0.01376 -0.00666 -0.00082 24 1PZ -0.01423 -0.00011 0.01102 0.00800 -0.00570 25 7 H 1S 0.00808 -0.00107 -0.00837 0.03495 -0.02580 26 8 H 1S 0.41771 -0.42521 -0.59281 -0.00633 0.00497 27 9 H 1S -0.01080 0.00968 -0.02836 0.57190 0.79843 28 10 H 1S 0.03484 -0.01201 0.07567 -0.01907 0.01471 29 11 H 1S -0.00280 -0.00227 0.00576 0.03724 -0.02690 30 12 H 1S -0.05876 -0.01745 0.00192 0.00971 -0.00481 31 13 H 1S 0.00839 0.82257 -0.18006 0.00148 0.00263 32 14 H 1S 0.00129 0.01238 0.00278 0.00301 -0.00338 11 12 13 14 15 11 1PY 0.99165 12 1PZ -0.00254 0.97400 13 4 C 1S -0.03015 0.42637 1.10376 14 1PX 0.00456 0.32715 0.02575 0.99221 15 1PY 0.93986 0.11848 -0.00399 -0.00035 1.02875 16 1PZ 0.12002 -0.40256 0.06271 0.03145 -0.00485 17 5 C 1S -0.00177 -0.00210 0.26151 -0.47299 0.01644 18 1PX 0.00165 -0.01959 0.47299 -0.67771 0.03316 19 1PY -0.00972 0.00671 -0.01644 0.03316 0.26548 20 1PZ -0.01022 0.00875 -0.01144 0.00223 -0.00475 21 6 C 1S 0.00666 0.00800 0.00145 0.00439 0.00252 22 1PX -0.00082 0.00570 -0.01031 0.01634 -0.00374 23 1PY -0.25230 -0.04102 0.00177 0.00165 -0.00972 24 1PZ 0.04102 -0.01992 -0.00210 0.01959 -0.00671 25 7 H 1S 0.02584 -0.04242 0.00739 -0.00302 -0.00846 26 8 H 1S -0.02966 -0.00296 0.03140 0.02482 0.06949 27 9 H 1S -0.02149 -0.02392 -0.01901 -0.00706 -0.00161 28 10 H 1S 0.00233 -0.01105 0.57199 0.36121 -0.07914 29 11 H 1S -0.02244 0.04272 -0.01845 0.02357 0.00539 30 12 H 1S -0.00454 -0.00354 0.04852 -0.07740 0.00623 31 13 H 1S 0.04386 0.00432 0.01127 0.00552 -0.10660 32 14 H 1S -0.02888 -0.00935 0.00326 -0.00211 -0.00523 16 17 18 19 20 16 1PZ 1.04218 17 5 C 1S -0.01144 1.10376 18 1PX -0.00223 -0.02575 0.99221 19 1PY 0.00475 0.00399 -0.00035 1.02875 20 1PZ 0.08343 0.06271 -0.03145 0.00485 1.04218 21 6 C 1S 0.00692 0.32142 -0.25011 -0.02771 -0.44507 22 1PX -0.00991 0.27061 -0.06719 0.00497 -0.32770 23 1PY 0.01022 0.03015 0.00456 0.93986 -0.12002 24 1PZ 0.00875 0.42637 -0.32715 -0.11848 -0.40256 25 7 H 1S -0.00416 0.03140 -0.02482 -0.06949 -0.02961 26 8 H 1S -0.02961 0.00739 0.00302 0.00846 -0.00416 27 9 H 1S 0.01909 0.04852 0.07740 -0.00623 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0.00000 0.00000 0.99221 19 1PY 0.00000 0.00000 0.00000 1.02875 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04218 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 6 C 1S 1.11355 22 1PX 0.00000 1.05095 23 1PY 0.00000 0.00000 0.99165 24 1PZ 0.00000 0.00000 0.00000 0.97400 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86505 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 8 H 1S 0.86505 27 9 H 1S 0.00000 0.86606 28 10 H 1S 0.00000 0.00000 0.85857 29 11 H 1S 0.00000 0.00000 0.00000 0.85857 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86606 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 0.85623 32 14 H 1S 0.00000 0.85623 Gross orbital populations: 1 1 1 C 1S 1.08233 2 1PX 1.00620 3 1PY 1.13056 4 1PZ 1.03795 5 2 C 1S 1.08233 6 1PX 1.00620 7 1PY 1.13056 8 1PZ 1.03795 9 3 C 1S 1.11355 10 1PX 1.05095 11 1PY 0.99165 12 1PZ 0.97400 13 4 C 1S 1.10376 14 1PX 0.99221 15 1PY 1.02875 16 1PZ 1.04218 17 5 C 1S 1.10376 18 1PX 0.99221 19 1PY 1.02875 20 1PZ 1.04218 21 6 C 1S 1.11355 22 1PX 1.05095 23 1PY 0.99165 24 1PZ 0.97400 25 7 H 1S 0.86505 26 8 H 1S 0.86505 27 9 H 1S 0.86606 28 10 H 1S 0.85857 29 11 H 1S 0.85857 30 12 H 1S 0.86606 31 13 H 1S 0.85623 32 14 H 1S 0.85623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.257042 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257042 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130151 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166901 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166901 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130151 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865049 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865049 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866063 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858568 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858568 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866063 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 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856226 0.000000 14 H 0.000000 0.856226 Mulliken charges: 1 1 C -0.257042 2 C -0.257042 3 C -0.130151 4 C -0.166901 5 C -0.166901 6 C -0.130151 7 H 0.134951 8 H 0.134951 9 H 0.133937 10 H 0.141432 11 H 0.141432 12 H 0.133937 13 H 0.143774 14 H 0.143774 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021683 2 C 0.021683 3 C 0.003786 4 C -0.025469 5 C -0.025469 6 C 0.003786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7507 Tot= 0.7507 N-N= 1.329114244021D+02 E-N=-2.262870495247D+02 KE=-1.967739828532D+01 Symmetry A KE=-1.116127815189D+01 Symmetry B KE=-8.516120133431D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075162 -1.083074 2 O -0.950926 -0.960664 3 O -0.947177 -0.948111 4 O -0.796363 -0.790602 5 O -0.758346 -0.750706 6 O -0.632461 -0.618358 7 O -0.606663 -0.625518 8 O -0.556737 -0.567545 9 O -0.531728 -0.461626 10 O -0.512118 -0.499114 11 O -0.486519 -0.475857 12 O -0.464941 -0.475964 13 O -0.429321 -0.414618 14 O -0.413635 -0.410171 15 O -0.411963 -0.412552 16 O -0.324094 -0.344220 17 V 0.021345 -0.265259 18 V 0.079946 -0.225132 19 V 0.146777 -0.177288 20 V 0.154966 -0.185523 21 V 0.170069 -0.184986 22 V 0.180734 -0.164210 23 V 0.201107 -0.229382 24 V 0.210969 -0.180837 25 V 0.212592 -0.222764 26 V 0.221183 -0.228039 27 V 0.224210 -0.209771 28 V 0.229508 -0.228379 29 V 0.232626 -0.218982 30 V 0.236217 -0.211526 31 V 0.241569 -0.159676 32 V 0.241768 -0.195346 Total kinetic energy from orbitals=-1.967739828532D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C6H8|AP3714|29-Nov-2016|0 ||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop =full||Title Card Required||0,1|C,-0.8250375345,0.8818128017,0.0763014 992|C,0.7007769945,0.8594799627,-0.1347289781|C,1.3680343784,2.1619910 915,0.2025718174|C,0.6986715404,3.3254047071,0.1930410223|C,-0.7321463 513,3.3600637563,-0.1182900875|C,-1.4437290822,2.2241890276,-0.1897554 887|H,-1.2963138113,0.10796977,-0.5602752376|H,1.1427180782,0.03573325 34,0.4588144037|H,2.4303516315,2.1033858097,0.4244099318|H,1.178754574 6,4.2754261512,0.413905462|H,-1.1768358923,4.3375660606,-0.2872339298| H,-2.5072614752,2.2166179969,-0.4133761563|H,0.9265101304,0.62355554,- 1.1978049663|H,-1.0603240775,0.5974602611,1.1253630863||Version=EM64W- G09RevD.01|State=1-A|HF=0.0310462|RMSD=5.979e-009|RMSF=2.982e-005|Dipo le=-0.0054205,-0.2952019,-0.0079517|PG=C02 [X(C6H8)]||@ WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 29 17:40:26 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\hexadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8250375345,0.8818128017,0.0763014992 C,0,0.7007769945,0.8594799627,-0.1347289781 C,0,1.3680343784,2.1619910915,0.2025718174 C,0,0.6986715404,3.3254047071,0.1930410223 C,0,-0.7321463513,3.3600637563,-0.1182900875 C,0,-1.4437290822,2.2241890276,-0.1897554887 H,0,-1.2963138113,0.10796977,-0.5602752376 H,0,1.1427180782,0.0357332534,0.4588144037 H,0,2.4303516315,2.1033858097,0.4244099318 H,0,1.1787545746,4.2754261512,0.413905462 H,0,-1.1768358923,4.3375660606,-0.2872339298 H,0,-2.5072614752,2.2166179969,-0.4133761563 H,0,0.9265101304,0.62355554,-1.1978049663 H,0,-1.0603240775,0.5974602611,1.1253630863 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5405 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5018 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1073 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.1121 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5018 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1073 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.1121 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3423 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4647 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3423 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0871 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0868 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.3731 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.4303 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.5769 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.3325 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 107.9687 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 105.8765 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.3731 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.4303 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 109.5769 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.3325 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 107.9687 calculate D2E/DX2 analytically ! ! A12 A(8,2,13) 105.8765 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 121.9082 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 115.6806 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 122.3867 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.6081 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 122.3974 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 116.9944 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.6081 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 116.9944 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 122.3974 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.9082 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 115.6806 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 122.3867 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 32.6138 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 156.2448 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -88.0761 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 156.2448 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -80.1243 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 35.5549 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -88.0761 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,8) 35.5549 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,13) 151.234 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -23.3887 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 158.3748 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -146.5245 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 35.239 calculate D2E/DX2 analytically ! ! D14 D(14,1,6,5) 98.2059 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,12) -80.0306 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -23.3887 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 158.3748 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -146.5245 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) 35.239 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,4) 98.2059 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,9) -80.0306 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 1.5544 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,10) -178.585 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) 179.6723 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,10) -0.4671 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 10.6547 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -169.2132 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -169.2132 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) 10.919 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 1.5544 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) 179.6723 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) -178.585 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -0.4671 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825038 0.881813 0.076301 2 6 0 0.700777 0.859480 -0.134729 3 6 0 1.368034 2.161991 0.202572 4 6 0 0.698672 3.325405 0.193041 5 6 0 -0.732146 3.360064 -0.118290 6 6 0 -1.443729 2.224189 -0.189755 7 1 0 -1.296314 0.107970 -0.560275 8 1 0 1.142718 0.035733 0.458814 9 1 0 2.430352 2.103386 0.424410 10 1 0 1.178755 4.275426 0.413905 11 1 0 -1.176836 4.337566 -0.287234 12 1 0 -2.507261 2.216618 -0.413376 13 1 0 0.926510 0.623556 -1.197805 14 1 0 -1.060324 0.597460 1.125363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540501 0.000000 3 C 2.542512 1.501845 0.000000 4 C 2.882093 2.487614 1.342263 0.000000 5 C 2.487614 2.882093 2.439076 1.464708 0.000000 6 C 1.501845 2.542512 2.839684 2.439076 1.342263 7 H 1.107323 2.175828 3.449593 3.859966 3.330128 8 H 2.175828 1.107323 2.153462 3.330128 3.859966 9 H 3.494421 2.202582 1.086814 2.132036 3.446035 10 H 3.955474 3.492585 2.132392 1.087107 2.184642 11 H 3.492585 3.955474 3.383696 2.184642 1.087107 12 H 2.202582 3.494421 3.924321 3.446035 2.132036 13 H 2.181276 1.112091 2.126684 3.047352 3.377125 14 H 1.112091 2.181276 3.032528 3.377125 3.047352 6 7 8 9 10 6 C 0.000000 7 H 2.153462 0.000000 8 H 3.449593 2.644360 0.000000 9 H 3.924321 4.340429 2.436056 0.000000 10 H 3.383696 4.943954 4.240084 2.506864 0.000000 11 H 2.132392 4.240084 4.943954 4.302302 2.458509 12 H 1.086814 2.436056 4.340429 5.009464 4.302302 13 H 3.032528 2.369223 1.771064 2.661394 3.999675 14 H 2.126684 1.771064 2.369223 3.865742 4.364296 11 12 13 14 11 H 0.000000 12 H 2.506864 0.000000 13 H 4.364296 3.865742 0.000000 14 H 3.999675 2.661394 3.057008 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731908 -0.239992 -1.202159 2 6 0 0.731908 0.239992 -1.202159 3 6 0 1.418664 0.057812 0.120987 4 6 0 0.731908 -0.025544 1.271242 5 6 0 -0.731908 0.025544 1.271242 6 6 0 -1.418664 -0.057812 0.120987 7 1 0 -1.291344 0.283882 -2.001378 8 1 0 1.291344 -0.283882 -2.001378 9 1 0 2.504572 0.028276 0.087881 10 1 0 1.221834 -0.134860 2.235516 11 1 0 -1.221834 0.134860 2.235516 12 1 0 -2.504572 -0.028276 0.087881 13 1 0 0.769751 1.320534 -1.462436 14 1 0 -0.769751 -1.320534 -1.462436 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833700 5.0087323 2.6462434 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.383105940225 -0.453519005817 -2.271751730740 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.383105940225 0.453519005817 -2.271751730740 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 2.680887097024 0.109248804510 0.228632216312 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.383105940225 -0.048271717386 2.402298953024 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.383105940225 0.048271717386 2.402298953024 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.680887097024 -0.109248804510 0.228632216312 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.440287417132 0.536459324649 -3.782057164047 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.440287417132 -0.536459324649 -3.782057164047 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.732955953696 0.053434677144 0.166071446326 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 2.308932003441 -0.254848833629 4.224512450897 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 29 - 29 -2.308932003441 0.254848833629 4.224512450897 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 H12 Shell 12 S 6 bf 30 - 30 -4.732955953696 -0.053434677144 0.166071446326 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 1.454618129673 2.495446860413 -2.763603364749 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 -1.454618129673 -2.495446860413 -2.763603364749 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 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9114244021 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\hexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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) = 0.310462333591E-01 A.U. after 2 cycles NFock= 1 Conv=0.67D-09 -V/T= 1.0016 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=876953. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. LinEq1: Iter= 0 NonCon= 24 RMS=2.98D-01 Max=3.16D+00 NDo= 24 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=4.16D-02 Max=2.10D-01 NDo= 24 LinEq1: Iter= 2 NonCon= 24 RMS=8.14D-03 Max=4.90D-02 NDo= 24 LinEq1: Iter= 3 NonCon= 24 RMS=1.03D-03 Max=6.80D-03 NDo= 24 LinEq1: Iter= 4 NonCon= 24 RMS=8.44D-05 Max=4.05D-04 NDo= 24 LinEq1: Iter= 5 NonCon= 24 RMS=1.34D-05 Max=6.08D-05 NDo= 24 LinEq1: Iter= 6 NonCon= 24 RMS=1.68D-06 Max=6.34D-06 NDo= 24 LinEq1: Iter= 7 NonCon= 14 RMS=2.16D-07 Max=1.13D-06 NDo= 24 LinEq1: Iter= 8 NonCon= 2 RMS=2.65D-08 Max=1.11D-07 NDo= 24 LinEq1: Iter= 9 NonCon= 0 RMS=3.11D-09 Max=1.18D-08 NDo= 24 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.27 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) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07516 -0.95093 -0.94718 -0.79636 -0.75835 Alpha occ. eigenvalues -- -0.63246 -0.60666 -0.55674 -0.53173 -0.51212 Alpha occ. eigenvalues -- -0.48652 -0.46494 -0.42932 -0.41363 -0.41196 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07995 0.14678 0.15497 0.17007 Alpha virt. eigenvalues -- 0.18073 0.20111 0.21097 0.21259 0.22118 Alpha virt. eigenvalues -- 0.22421 0.22951 0.23263 0.23622 0.24157 Alpha virt. eigenvalues -- 0.24177 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07516 -0.95093 -0.94718 -0.79636 -0.75835 1 1 C 1S 0.37217 -0.39238 -0.22978 0.36237 -0.14255 2 1PX 0.05230 -0.07129 0.13996 -0.18582 -0.16069 3 1PY 0.02783 -0.01991 0.01041 -0.07029 -0.00692 4 1PZ 0.08400 0.07807 -0.08284 -0.03391 0.18516 5 2 C 1S 0.37217 -0.39238 0.22978 -0.36237 -0.14255 6 1PX -0.05230 0.07129 0.13996 -0.18582 0.16069 7 1PY -0.02783 0.01991 0.01041 -0.07029 0.00692 8 1PZ 0.08400 0.07807 0.08284 0.03391 0.18516 9 3 C 1S 0.36472 0.07070 0.47015 0.02806 0.36306 10 1PX -0.12175 -0.02795 -0.00439 -0.00840 0.14879 11 1PY 0.00225 -0.01804 0.00691 -0.05068 0.00038 12 1PZ 0.00570 0.23048 0.03380 0.31089 -0.01525 13 4 C 1S 0.34937 0.41089 0.26874 0.28002 -0.21039 14 1PX -0.04551 -0.07161 0.18236 0.17682 0.24214 15 1PY 0.00928 0.00274 0.01128 -0.01660 0.00808 16 1PZ -0.12157 0.01926 -0.11018 0.00449 -0.23640 17 5 C 1S 0.34937 0.41089 -0.26874 -0.28002 -0.21039 18 1PX 0.04551 0.07161 0.18236 0.17682 -0.24214 19 1PY -0.00928 -0.00274 0.01128 -0.01660 -0.00808 20 1PZ -0.12157 0.01926 0.11018 -0.00449 -0.23640 21 6 C 1S 0.36472 0.07070 -0.47015 -0.02806 0.36306 22 1PX 0.12175 0.02795 -0.00439 -0.00840 -0.14879 23 1PY -0.00225 0.01804 0.00691 -0.05068 -0.00038 24 1PZ 0.00570 0.23048 -0.03380 -0.31089 -0.01525 25 7 H 1S 0.13627 -0.19304 -0.10724 0.21094 -0.09705 26 8 H 1S 0.13627 -0.19304 0.10724 -0.21094 -0.09705 27 9 H 1S 0.11486 0.01533 0.21443 0.00149 0.25551 28 10 H 1S 0.10397 0.18168 0.11469 0.17472 -0.15800 29 11 H 1S 0.10397 0.18168 -0.11469 -0.17472 -0.15800 30 12 H 1S 0.11486 0.01533 -0.21443 -0.00149 0.25551 31 13 H 1S 0.14652 -0.17433 0.10006 -0.20736 -0.08262 32 14 H 1S 0.14652 -0.17433 -0.10006 0.20736 -0.08262 6 7 8 9 10 O O O O O Eigenvalues -- -0.63246 -0.60666 -0.55674 -0.53173 -0.51212 1 1 C 1S 0.01648 -0.15888 0.09251 0.00270 0.04648 2 1PX -0.14337 -0.03750 -0.15876 0.27734 -0.02675 3 1PY -0.02351 0.30797 0.37887 0.07304 0.11545 4 1PZ -0.23738 0.13191 -0.17383 -0.28006 0.16777 5 2 C 1S 0.01648 0.15888 -0.09251 0.00270 -0.04648 6 1PX 0.14337 -0.03750 -0.15876 -0.27734 -0.02675 7 1PY 0.02351 0.30797 0.37887 -0.07304 0.11545 8 1PZ -0.23738 -0.13191 0.17383 -0.28006 -0.16777 9 3 C 1S 0.03057 -0.20402 0.12596 -0.02748 -0.06120 10 1PX 0.34855 -0.18541 0.05776 -0.03773 0.46724 11 1PY -0.00478 0.08909 0.17005 -0.08290 0.00248 12 1PZ 0.01832 0.12279 0.03429 0.40124 -0.02330 13 4 C 1S 0.04091 0.20927 -0.11552 -0.00198 -0.03968 14 1PX 0.19058 0.10156 -0.05062 0.33308 0.02013 15 1PY -0.02101 0.03338 0.15136 -0.01668 -0.04384 16 1PZ 0.32151 0.14094 -0.16124 -0.22056 0.29782 17 5 C 1S 0.04091 -0.20927 0.11552 -0.00198 0.03968 18 1PX -0.19058 0.10156 -0.05062 -0.33308 0.02013 19 1PY 0.02101 0.03338 0.15136 0.01668 -0.04384 20 1PZ 0.32151 -0.14094 0.16124 -0.22056 -0.29782 21 6 C 1S 0.03057 0.20402 -0.12596 -0.02748 0.06120 22 1PX -0.34855 -0.18541 0.05776 0.03773 0.46724 23 1PY 0.00478 0.08909 0.17005 0.08290 0.00248 24 1PZ 0.01832 -0.12279 -0.03429 0.40124 0.02330 25 7 H 1S 0.16299 -0.02876 0.31708 0.07118 -0.01687 26 8 H 1S 0.16299 0.02876 -0.31708 0.07118 0.01687 27 9 H 1S 0.24140 -0.23265 0.10323 -0.05354 0.31623 28 10 H 1S 0.26171 0.21557 -0.18703 -0.03741 0.18066 29 11 H 1S 0.26171 -0.21557 0.18703 -0.03741 -0.18066 30 12 H 1S 0.24140 0.23265 -0.10323 -0.05354 -0.31623 31 13 H 1S 0.06598 0.29253 0.17941 -0.00794 0.08672 32 14 H 1S 0.06598 -0.29253 -0.17941 -0.00794 -0.08672 11 12 13 14 15 O O O O O Eigenvalues -- -0.48652 -0.46494 -0.42932 -0.41363 -0.41196 1 1 C 1S 0.08634 0.00593 0.01228 -0.00235 0.01453 2 1PX 0.36318 0.05483 -0.03102 0.38840 0.05535 3 1PY 0.07311 0.48814 0.01500 -0.08274 -0.14872 4 1PZ 0.30843 -0.02571 0.38985 -0.05545 0.04389 5 2 C 1S 0.08634 0.00593 -0.01228 -0.00235 -0.01453 6 1PX -0.36318 -0.05483 -0.03102 -0.38840 0.05535 7 1PY -0.07311 -0.48814 0.01500 0.08274 -0.14872 8 1PZ 0.30843 -0.02571 -0.38985 -0.05545 -0.04389 9 3 C 1S 0.01145 0.02641 -0.02618 -0.00306 -0.02366 10 1PX -0.03091 0.05650 0.09107 0.30883 0.02953 11 1PY -0.00443 -0.21746 -0.06623 0.02622 0.37547 12 1PZ -0.09287 -0.09886 0.36450 0.05662 0.03212 13 4 C 1S -0.06573 0.00492 -0.03303 0.01170 0.01105 14 1PX 0.27557 -0.13737 0.01280 -0.33065 0.02559 15 1PY -0.03003 -0.09913 0.02269 0.03677 0.54470 16 1PZ 0.23787 0.00995 -0.29558 -0.02733 0.07482 17 5 C 1S -0.06573 0.00492 0.03303 0.01170 -0.01105 18 1PX -0.27557 0.13737 0.01280 0.33065 0.02559 19 1PY 0.03003 0.09913 0.02269 -0.03677 0.54470 20 1PZ 0.23787 0.00995 0.29558 -0.02733 -0.07482 21 6 C 1S 0.01145 0.02641 0.02618 -0.00306 0.02366 22 1PX 0.03091 -0.05650 0.09107 -0.30883 0.02953 23 1PY 0.00443 0.21746 -0.06623 -0.02622 0.37547 24 1PZ -0.09287 -0.09886 -0.36450 0.05662 -0.03212 25 7 H 1S -0.23847 0.17612 -0.20890 -0.16666 -0.10613 26 8 H 1S -0.23847 0.17612 0.20890 -0.16666 0.10613 27 9 H 1S -0.01807 0.07126 0.05368 0.27224 0.00080 28 10 H 1S 0.22437 -0.03021 -0.24244 -0.14809 0.02755 29 11 H 1S 0.22437 -0.03021 0.24244 -0.14809 -0.02755 30 12 H 1S -0.01807 0.07126 -0.05368 0.27224 -0.00080 31 13 H 1S -0.07182 -0.36227 0.07756 0.06754 -0.11895 32 14 H 1S -0.07182 -0.36227 -0.07756 0.06754 0.11895 16 17 18 19 20 O V V V V Eigenvalues -- -0.32409 0.02134 0.07995 0.14678 0.15497 1 1 C 1S 0.01282 0.02398 -0.00911 0.11213 0.13866 2 1PX 0.02761 0.04942 -0.01972 0.56677 -0.13104 3 1PY 0.16908 -0.00942 -0.00449 0.11949 0.06886 4 1PZ -0.01437 0.00089 0.00357 -0.12509 0.41393 5 2 C 1S 0.01282 -0.02398 -0.00911 -0.11213 0.13866 6 1PX -0.02761 0.04942 0.01972 0.56677 0.13104 7 1PY -0.16908 -0.00942 0.00449 0.11949 -0.06886 8 1PZ -0.01437 -0.00089 0.00357 0.12509 0.41393 9 3 C 1S 0.01020 0.00181 0.00820 -0.08869 -0.18861 10 1PX 0.00520 0.01549 -0.01692 0.16966 0.15825 11 1PY 0.50573 0.55238 -0.42759 -0.05787 -0.03659 12 1PZ 0.04692 0.06777 -0.02716 0.11934 0.39927 13 4 C 1S -0.00152 -0.00103 -0.00033 -0.04309 0.01226 14 1PX 0.01580 -0.01321 0.01812 0.20447 -0.01718 15 1PY 0.42173 -0.41699 0.55142 0.01125 -0.02151 16 1PZ 0.03034 -0.04209 0.05691 -0.01188 0.11572 17 5 C 1S -0.00152 0.00103 -0.00033 0.04309 0.01226 18 1PX -0.01580 -0.01321 -0.01812 0.20447 0.01718 19 1PY -0.42173 -0.41699 -0.55142 0.01125 0.02151 20 1PZ 0.03034 0.04209 0.05691 0.01188 0.11572 21 6 C 1S 0.01020 -0.00181 0.00820 0.08869 -0.18861 22 1PX -0.00520 0.01549 0.01692 0.16966 -0.15825 23 1PY -0.50573 0.55238 0.42759 -0.05787 0.03659 24 1PZ 0.04692 -0.06777 -0.02716 -0.11934 0.39927 25 7 H 1S 0.08618 -0.05963 -0.04043 0.08585 0.14295 26 8 H 1S 0.08618 0.05963 -0.04043 -0.08585 0.14295 27 9 H 1S -0.00315 -0.00769 -0.00699 -0.15725 0.00702 28 10 H 1S -0.01081 -0.01361 -0.01827 -0.07496 -0.16268 29 11 H 1S -0.01081 0.01361 -0.01827 0.07496 -0.16268 30 12 H 1S -0.00315 0.00769 -0.00699 0.15725 0.00702 31 13 H 1S -0.15998 -0.08548 0.07690 -0.01976 0.06997 32 14 H 1S -0.15998 0.08548 0.07690 0.01976 0.06997 21 22 23 24 25 V V V V V Eigenvalues -- 0.17007 0.18073 0.20111 0.21097 0.21259 1 1 C 1S -0.25655 0.10138 -0.04427 -0.14689 -0.05367 2 1PX -0.22740 -0.10951 -0.10662 0.14142 0.07241 3 1PY -0.22443 0.10374 0.37581 -0.21061 -0.18349 4 1PZ -0.26877 0.26746 -0.21430 0.00444 0.16322 5 2 C 1S 0.25655 -0.10138 0.04427 -0.14689 -0.05367 6 1PX -0.22740 -0.10951 -0.10662 -0.14142 -0.07241 7 1PY -0.22443 0.10374 0.37581 0.21061 0.18349 8 1PZ 0.26877 -0.26746 0.21430 0.00444 0.16322 9 3 C 1S -0.10624 0.13958 -0.01520 0.23334 -0.28317 10 1PX 0.14769 0.02478 -0.01454 -0.29998 -0.07238 11 1PY 0.00897 0.02712 -0.07306 -0.02622 -0.02494 12 1PZ 0.18762 -0.33433 0.09108 0.13777 -0.07108 13 4 C 1S -0.18611 -0.15563 -0.06279 -0.16964 -0.04893 14 1PX 0.35625 0.42531 0.02464 -0.10068 -0.00890 15 1PY -0.02767 -0.00477 0.01592 -0.02270 0.05714 16 1PZ 0.05144 -0.11385 0.06026 0.31879 -0.29557 17 5 C 1S 0.18611 0.15563 0.06279 -0.16964 -0.04893 18 1PX 0.35625 0.42531 0.02464 0.10068 0.00890 19 1PY -0.02767 -0.00477 0.01592 0.02270 -0.05714 20 1PZ -0.05144 0.11385 -0.06026 0.31879 -0.29557 21 6 C 1S 0.10624 -0.13958 0.01520 0.23334 -0.28317 22 1PX 0.14769 0.02478 -0.01454 0.29998 0.07238 23 1PY 0.00897 0.02712 -0.07306 0.02622 0.02494 24 1PZ -0.18762 0.33433 -0.09108 0.13777 -0.07108 25 7 H 1S 0.00351 0.00053 -0.37032 0.27549 0.26442 26 8 H 1S -0.00351 -0.00053 0.37032 0.27549 0.26442 27 9 H 1S -0.06662 -0.17833 0.02599 0.10768 0.27555 28 10 H 1S -0.08288 0.04910 -0.01345 -0.10482 0.29921 29 11 H 1S 0.08288 -0.04910 0.01345 -0.10482 0.29921 30 12 H 1S 0.06662 0.17833 -0.02599 0.10768 0.27555 31 13 H 1S 0.12328 -0.10256 -0.37284 -0.10203 -0.10957 32 14 H 1S -0.12328 0.10256 0.37284 -0.10203 -0.10957 26 27 28 29 30 V V V V V Eigenvalues -- 0.22118 0.22421 0.22951 0.23263 0.23622 1 1 C 1S -0.18567 -0.14352 0.24036 -0.19640 0.32616 2 1PX -0.01488 -0.05356 -0.14044 0.11296 0.02211 3 1PY 0.03809 0.35052 -0.06802 0.02987 -0.04226 4 1PZ 0.03063 -0.02014 -0.12243 0.10615 -0.17949 5 2 C 1S 0.18567 -0.14352 0.24036 0.19640 -0.32616 6 1PX -0.01488 0.05356 0.14044 0.11296 0.02211 7 1PY 0.03809 -0.35052 0.06802 0.02987 -0.04226 8 1PZ -0.03063 -0.02014 -0.12243 -0.10615 0.17949 9 3 C 1S -0.30303 -0.04379 -0.20075 -0.13991 -0.21834 10 1PX 0.04635 -0.25242 -0.23526 -0.25080 -0.16149 11 1PY 0.01569 0.04781 -0.00464 -0.00264 0.01668 12 1PZ -0.20345 0.09264 0.01874 0.11704 -0.13142 13 4 C 1S 0.37804 -0.15458 0.11184 -0.27867 -0.00620 14 1PX 0.13433 -0.08420 0.10681 0.07809 0.15235 15 1PY -0.00040 -0.02017 -0.01081 0.00686 0.00400 16 1PZ -0.07977 0.01379 0.09907 -0.12227 -0.15800 17 5 C 1S -0.37804 -0.15458 0.11184 0.27867 0.00620 18 1PX 0.13433 0.08420 -0.10681 0.07809 0.15235 19 1PY -0.00040 0.02017 0.01081 0.00686 0.00400 20 1PZ 0.07977 0.01379 0.09907 0.12227 0.15800 21 6 C 1S 0.30303 -0.04379 -0.20075 0.13991 0.21834 22 1PX 0.04635 0.25242 0.23526 -0.25080 -0.16149 23 1PY 0.01569 -0.04781 0.00464 -0.00264 0.01668 24 1PZ 0.20345 0.09264 0.01874 -0.11704 0.13142 25 7 H 1S 0.12813 -0.11018 -0.24852 0.22141 -0.27118 26 8 H 1S -0.12813 -0.11018 -0.24852 -0.22141 0.27118 27 9 H 1S 0.18373 0.25540 0.34782 0.30914 0.26634 28 10 H 1S -0.28624 0.13069 -0.20156 0.26065 0.06311 29 11 H 1S 0.28624 0.13069 -0.20156 -0.26065 -0.06311 30 12 H 1S -0.18373 0.25540 0.34782 -0.30914 -0.26634 31 13 H 1S -0.16696 0.38824 -0.22284 -0.17044 0.26673 32 14 H 1S 0.16696 0.38824 -0.22284 0.17044 -0.26673 31 32 V V Eigenvalues -- 0.24157 0.24177 1 1 C 1S 0.09455 0.23901 2 1PX 0.04823 -0.13028 3 1PY 0.00471 -0.05963 4 1PZ 0.11201 -0.07282 5 2 C 1S -0.09455 0.23901 6 1PX 0.04823 0.13028 7 1PY 0.00471 0.05963 8 1PZ -0.11201 -0.07282 9 3 C 1S 0.13323 0.12266 10 1PX -0.30320 0.01329 11 1PY 0.00135 -0.03491 12 1PZ 0.07106 0.26146 13 4 C 1S -0.06455 -0.30158 14 1PX 0.15373 -0.23061 15 1PY -0.03650 0.01867 16 1PZ 0.43918 -0.05456 17 5 C 1S 0.06455 -0.30158 18 1PX 0.15373 0.23061 19 1PY -0.03650 -0.01867 20 1PZ -0.43918 -0.05456 21 6 C 1S -0.13323 0.12266 22 1PX -0.30320 -0.01329 23 1PY 0.00135 0.03491 24 1PZ -0.07106 0.26146 25 7 H 1S 0.02001 -0.19554 26 8 H 1S -0.02001 -0.19554 27 9 H 1S 0.15616 -0.08244 28 10 H 1S -0.33701 0.32096 29 11 H 1S 0.33701 0.32096 30 12 H 1S -0.15616 -0.08244 31 13 H 1S 0.03247 -0.19166 32 14 H 1S -0.03247 -0.19166 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08233 2 1PX -0.01837 1.00620 3 1PY -0.01564 -0.03101 1.13056 4 1PZ -0.04216 0.03462 -0.01648 1.03795 5 2 C 1S 0.20061 0.41780 0.13778 0.02611 1.08233 6 1PX -0.41780 -0.66433 -0.24485 -0.02181 0.01837 7 1PY -0.13778 -0.24485 -0.01411 -0.00362 0.01564 8 1PZ 0.02611 0.02181 0.00362 0.08721 -0.04216 9 3 C 1S 0.00131 -0.00445 0.00617 -0.00704 0.23052 10 1PX 0.00625 0.01656 0.00417 -0.00776 -0.21786 11 1PY -0.00261 -0.01507 0.02060 -0.01376 0.05186 12 1PZ -0.00095 0.01423 0.00011 0.01102 -0.37060 13 4 C 1S -0.02508 -0.00792 -0.00933 -0.02167 0.00015 14 1PX 0.01492 -0.01838 0.00347 0.02824 0.00365 15 1PY 0.01845 0.03393 0.00057 0.00091 -0.00654 16 1PZ 0.01515 0.01910 0.00703 0.00153 0.01143 17 5 C 1S 0.00015 -0.00300 0.00236 -0.00919 -0.02508 18 1PX -0.00365 0.00789 -0.00235 0.01410 -0.01492 19 1PY 0.00654 0.00608 -0.06785 0.01156 -0.01845 20 1PZ 0.01143 -0.01852 0.00834 0.02709 0.01515 21 6 C 1S 0.23052 -0.20198 0.07069 0.43383 0.00131 22 1PX 0.21786 -0.07640 0.06081 0.33311 -0.00625 23 1PY -0.05186 0.02634 0.13521 -0.08860 0.00261 24 1PZ -0.37060 0.30219 -0.10911 -0.53496 -0.00095 25 7 H 1S 0.51043 -0.41771 0.42521 -0.59281 -0.00993 26 8 H 1S -0.00993 -0.00808 0.00107 -0.00837 0.51043 27 9 H 1S 0.03095 0.05876 0.01745 0.00192 -0.02164 28 10 H 1S 0.00954 0.00280 0.00227 0.00576 0.04463 29 11 H 1S 0.04463 -0.03484 0.01201 0.07567 0.00954 30 12 H 1S -0.02164 0.01080 -0.00968 -0.02836 0.03095 31 13 H 1S 0.00093 -0.00129 -0.01238 0.00278 0.49995 32 14 H 1S 0.49995 -0.00839 -0.82257 -0.18006 0.00093 6 7 8 9 10 6 1PX 1.00620 7 1PY -0.03101 1.13056 8 1PZ -0.03462 0.01648 1.03795 9 3 C 1S 0.20198 -0.07069 0.43383 1.11355 10 1PX -0.07640 0.06081 -0.33311 0.06140 1.05095 11 1PY 0.02634 0.13521 0.08860 -0.00226 0.00048 12 1PZ -0.30219 0.10911 -0.53496 -0.01198 -0.00687 13 4 C 1S 0.00300 -0.00236 -0.00919 0.32142 -0.27061 14 1PX 0.00789 -0.00235 -0.01410 0.25011 -0.06719 15 1PY 0.00608 -0.06785 -0.01156 0.02771 0.00497 16 1PZ 0.01852 -0.00834 0.02709 -0.44507 0.32770 17 5 C 1S 0.00792 0.00933 -0.02167 0.00145 0.01031 18 1PX -0.01838 0.00347 -0.02824 -0.00439 0.01634 19 1PY 0.03393 0.00057 -0.00091 -0.00252 -0.00374 20 1PZ -0.01910 -0.00703 0.00153 0.00692 0.00991 21 6 C 1S 0.00445 -0.00617 -0.00704 -0.02369 0.01690 22 1PX 0.01656 0.00417 0.00776 -0.01690 0.01015 23 1PY -0.01507 0.02060 0.01376 -0.00666 -0.00082 24 1PZ -0.01423 -0.00011 0.01102 0.00800 -0.00570 25 7 H 1S 0.00808 -0.00107 -0.00837 0.03495 -0.02580 26 8 H 1S 0.41771 -0.42521 -0.59281 -0.00633 0.00497 27 9 H 1S -0.01080 0.00968 -0.02836 0.57190 0.79843 28 10 H 1S 0.03484 -0.01201 0.07567 -0.01907 0.01471 29 11 H 1S -0.00280 -0.00227 0.00576 0.03724 -0.02690 30 12 H 1S -0.05876 -0.01745 0.00192 0.00971 -0.00481 31 13 H 1S 0.00839 0.82257 -0.18006 0.00148 0.00263 32 14 H 1S 0.00129 0.01238 0.00278 0.00301 -0.00338 11 12 13 14 15 11 1PY 0.99165 12 1PZ -0.00254 0.97400 13 4 C 1S -0.03015 0.42637 1.10376 14 1PX 0.00456 0.32715 0.02575 0.99221 15 1PY 0.93986 0.11848 -0.00399 -0.00035 1.02875 16 1PZ 0.12002 -0.40256 0.06271 0.03145 -0.00485 17 5 C 1S -0.00177 -0.00210 0.26151 -0.47299 0.01644 18 1PX 0.00165 -0.01959 0.47299 -0.67771 0.03316 19 1PY -0.00972 0.00671 -0.01644 0.03316 0.26548 20 1PZ -0.01022 0.00875 -0.01144 0.00223 -0.00475 21 6 C 1S 0.00666 0.00800 0.00145 0.00439 0.00252 22 1PX -0.00082 0.00570 -0.01031 0.01634 -0.00374 23 1PY -0.25230 -0.04102 0.00177 0.00165 -0.00972 24 1PZ 0.04102 -0.01992 -0.00210 0.01959 -0.00671 25 7 H 1S 0.02584 -0.04242 0.00739 -0.00302 -0.00846 26 8 H 1S -0.02966 -0.00296 0.03140 0.02482 0.06949 27 9 H 1S -0.02149 -0.02392 -0.01901 -0.00706 -0.00161 28 10 H 1S 0.00233 -0.01105 0.57199 0.36121 -0.07914 29 11 H 1S -0.02244 0.04272 -0.01845 0.02357 0.00539 30 12 H 1S -0.00454 -0.00354 0.04852 -0.07740 0.00623 31 13 H 1S 0.04386 0.00432 0.01127 0.00552 -0.10660 32 14 H 1S -0.02888 -0.00935 0.00326 -0.00211 -0.00523 16 17 18 19 20 16 1PZ 1.04218 17 5 C 1S -0.01144 1.10376 18 1PX -0.00223 -0.02575 0.99221 19 1PY 0.00475 0.00399 -0.00035 1.02875 20 1PZ 0.08343 0.06271 -0.03145 0.00485 1.04218 21 6 C 1S 0.00692 0.32142 -0.25011 -0.02771 -0.44507 22 1PX -0.00991 0.27061 -0.06719 0.00497 -0.32770 23 1PY 0.01022 0.03015 0.00456 0.93986 -0.12002 24 1PZ 0.00875 0.42637 -0.32715 -0.11848 -0.40256 25 7 H 1S -0.00416 0.03140 -0.02482 -0.06949 -0.02961 26 8 H 1S -0.02961 0.00739 0.00302 0.00846 -0.00416 27 9 H 1S 0.01909 0.04852 0.07740 -0.00623 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0.00000 0.00000 0.99221 19 1PY 0.00000 0.00000 0.00000 1.02875 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04218 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 6 C 1S 1.11355 22 1PX 0.00000 1.05095 23 1PY 0.00000 0.00000 0.99165 24 1PZ 0.00000 0.00000 0.00000 0.97400 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86505 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 8 H 1S 0.86505 27 9 H 1S 0.00000 0.86606 28 10 H 1S 0.00000 0.00000 0.85857 29 11 H 1S 0.00000 0.00000 0.00000 0.85857 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86606 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 0.85623 32 14 H 1S 0.00000 0.85623 Gross orbital populations: 1 1 1 C 1S 1.08233 2 1PX 1.00620 3 1PY 1.13056 4 1PZ 1.03795 5 2 C 1S 1.08233 6 1PX 1.00620 7 1PY 1.13056 8 1PZ 1.03795 9 3 C 1S 1.11355 10 1PX 1.05095 11 1PY 0.99165 12 1PZ 0.97400 13 4 C 1S 1.10376 14 1PX 0.99221 15 1PY 1.02875 16 1PZ 1.04218 17 5 C 1S 1.10376 18 1PX 0.99221 19 1PY 1.02875 20 1PZ 1.04218 21 6 C 1S 1.11355 22 1PX 1.05095 23 1PY 0.99165 24 1PZ 0.97400 25 7 H 1S 0.86505 26 8 H 1S 0.86505 27 9 H 1S 0.86606 28 10 H 1S 0.85857 29 11 H 1S 0.85857 30 12 H 1S 0.86606 31 13 H 1S 0.85623 32 14 H 1S 0.85623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.257042 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257042 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130151 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166901 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166901 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130151 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865049 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865049 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866063 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858568 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858568 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866063 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 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856226 0.000000 14 H 0.000000 0.856226 Mulliken charges: 1 1 C -0.257042 2 C -0.257042 3 C -0.130151 4 C -0.166901 5 C -0.166901 6 C -0.130151 7 H 0.134951 8 H 0.134951 9 H 0.133937 10 H 0.141432 11 H 0.141432 12 H 0.133937 13 H 0.143774 14 H 0.143774 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021683 2 C 0.021683 3 C 0.003786 4 C -0.025469 5 C -0.025469 6 C 0.003786 APT charges: 1 1 C -0.292197 2 C -0.292197 3 C -0.114418 4 C -0.193159 5 C -0.193159 6 C -0.114418 7 H 0.140287 8 H 0.140287 9 H 0.156610 10 H 0.161451 11 H 0.161451 12 H 0.156610 13 H 0.141427 14 H 0.141427 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010483 2 C -0.010483 3 C 0.042192 4 C -0.031708 5 C -0.031708 6 C 0.042192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7507 Tot= 0.7507 N-N= 1.329114244021D+02 E-N=-2.262870495222D+02 KE=-1.967739828583D+01 Symmetry A KE=-1.116127815214D+01 Symmetry B KE=-8.516120133693D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075162 -1.083074 2 O -0.950926 -0.960664 3 O -0.947177 -0.948111 4 O -0.796363 -0.790602 5 O -0.758346 -0.750706 6 O -0.632461 -0.618358 7 O -0.606663 -0.625518 8 O -0.556737 -0.567545 9 O -0.531728 -0.461626 10 O -0.512118 -0.499114 11 O -0.486519 -0.475857 12 O -0.464941 -0.475964 13 O -0.429321 -0.414618 14 O -0.413635 -0.410171 15 O -0.411963 -0.412552 16 O -0.324094 -0.344220 17 V 0.021345 -0.265259 18 V 0.079946 -0.225132 19 V 0.146777 -0.177288 20 V 0.154966 -0.185523 21 V 0.170069 -0.184986 22 V 0.180734 -0.164210 23 V 0.201107 -0.229382 24 V 0.210969 -0.180837 25 V 0.212592 -0.222764 26 V 0.221183 -0.228039 27 V 0.224210 -0.209771 28 V 0.229508 -0.228379 29 V 0.232626 -0.218982 30 V 0.236217 -0.211526 31 V 0.241569 -0.159676 32 V 0.241768 -0.195346 Total kinetic energy from orbitals=-1.967739828583D+01 Exact polarizability: 56.955 2.655 20.508 0.000 0.000 58.333 Approx polarizability: 38.508 1.196 13.705 0.000 0.000 45.760 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.3808 -3.4914 -3.3274 0.0325 0.0364 0.2916 Low frequencies --- 120.2200 268.1316 437.6487 Diagonal vibrational polarizability: 1.9446930 7.4429155 2.9422368 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 B A Frequencies -- 120.2200 268.1316 437.6487 Red. masses -- 1.7158 2.1099 1.9529 Frc consts -- 0.0146 0.0894 0.2204 IR Inten -- 0.4871 0.3589 0.1419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.14 -0.03 0.01 -0.05 0.03 0.01 0.00 0.00 2 6 0.05 -0.14 -0.03 0.01 -0.05 -0.03 -0.01 0.00 0.00 3 6 0.00 0.06 0.02 -0.01 0.18 0.01 0.00 -0.12 -0.02 4 6 0.00 0.08 0.02 -0.01 -0.12 -0.01 0.01 0.17 0.01 5 6 0.00 -0.08 0.02 -0.01 -0.12 0.01 -0.01 -0.17 0.01 6 6 0.00 -0.06 0.02 -0.01 0.18 -0.01 0.00 0.12 -0.02 7 1 0.01 0.42 0.12 0.02 -0.26 -0.10 0.03 -0.18 -0.12 8 1 -0.01 -0.42 0.12 0.02 -0.26 0.10 -0.03 0.18 -0.12 9 1 0.01 0.17 0.05 0.00 0.49 0.04 -0.01 -0.21 -0.03 10 1 0.01 0.23 0.03 0.01 -0.18 -0.03 0.04 0.56 0.04 11 1 -0.01 -0.23 0.03 0.01 -0.18 0.03 -0.04 -0.56 0.04 12 1 -0.01 -0.17 0.05 0.00 0.49 -0.04 0.01 0.21 -0.03 13 1 0.26 -0.21 -0.28 0.04 -0.12 -0.29 -0.05 0.06 0.21 14 1 -0.26 0.21 -0.28 0.04 -0.12 0.29 0.05 -0.06 0.21 4 5 6 B A B Frequencies -- 493.9441 550.5241 711.5307 Red. masses -- 3.7279 5.9365 1.3244 Frc consts -- 0.5359 1.0601 0.3950 IR Inten -- 7.3240 0.5010 88.6686 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.07 0.17 -0.05 0.04 0.19 -0.03 0.06 -0.01 2 6 0.17 0.07 -0.17 0.05 -0.04 0.19 -0.03 0.06 0.01 3 6 -0.05 -0.04 -0.11 0.37 0.02 0.00 -0.03 0.01 0.03 4 6 -0.14 0.01 -0.15 0.03 0.02 -0.22 0.05 0.02 0.07 5 6 -0.14 0.01 0.15 -0.03 -0.02 -0.22 0.05 0.02 -0.07 6 6 -0.05 -0.04 0.11 -0.37 -0.02 0.00 -0.03 0.01 -0.03 7 1 0.06 -0.12 0.13 0.15 0.03 0.05 -0.07 -0.31 -0.19 8 1 0.06 -0.12 -0.13 -0.15 -0.03 0.05 -0.07 -0.31 0.19 9 1 -0.04 -0.27 0.05 0.35 0.15 0.06 -0.04 -0.37 -0.08 10 1 -0.05 -0.10 -0.20 -0.20 0.06 -0.09 0.01 -0.26 0.06 11 1 -0.05 -0.10 0.20 0.20 -0.06 -0.09 0.01 -0.26 -0.06 12 1 -0.04 -0.27 -0.05 -0.35 -0.15 0.06 -0.04 -0.37 0.08 13 1 0.31 0.01 -0.34 0.01 -0.02 0.23 0.20 -0.06 -0.30 14 1 0.31 0.01 0.34 -0.01 0.02 0.23 0.20 -0.06 0.30 7 8 9 B A B Frequencies -- 794.7658 824.4928 897.4754 Red. masses -- 1.4098 1.2475 3.1184 Frc consts -- 0.5247 0.4997 1.4799 IR Inten -- 37.7928 1.2154 2.3317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 0.01 -0.06 0.02 0.09 -0.06 0.13 2 6 -0.01 -0.06 0.03 -0.01 0.06 0.02 0.09 -0.06 -0.13 3 6 0.06 0.07 0.00 0.02 0.05 0.00 -0.18 0.04 -0.01 4 6 -0.03 0.05 -0.05 0.01 0.06 -0.01 0.09 0.01 0.15 5 6 -0.03 0.05 0.05 -0.01 -0.06 -0.01 0.09 0.01 -0.15 6 6 0.06 0.07 0.00 -0.02 -0.05 0.00 -0.18 0.04 0.01 7 1 0.08 0.12 0.02 0.00 0.14 0.14 0.24 0.36 0.26 8 1 0.08 0.12 -0.02 0.00 -0.14 0.14 0.24 0.36 -0.26 9 1 0.04 -0.26 0.01 0.00 -0.61 -0.07 -0.16 -0.07 -0.04 10 1 -0.06 -0.54 -0.10 -0.01 -0.16 -0.02 0.10 -0.18 0.11 11 1 -0.06 -0.54 0.10 0.01 0.16 -0.02 0.10 -0.18 -0.11 12 1 0.04 -0.26 -0.01 0.00 0.61 -0.07 -0.16 -0.07 0.04 13 1 -0.26 -0.01 0.11 0.01 -0.02 -0.22 -0.23 0.04 0.09 14 1 -0.26 -0.01 -0.11 -0.01 0.02 -0.22 -0.23 0.04 -0.09 10 11 12 B A A Frequencies -- 949.2105 952.6210 977.6424 Red. masses -- 1.3632 1.6744 2.3294 Frc consts -- 0.7237 0.8953 1.3117 IR Inten -- 0.9323 1.0098 6.0735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.07 -0.06 0.07 0.13 0.02 0.13 2 6 0.00 0.01 0.00 -0.07 0.06 0.07 -0.13 -0.02 0.13 3 6 -0.01 -0.09 -0.01 -0.03 0.00 -0.02 -0.08 -0.06 -0.07 4 6 0.01 0.08 0.02 -0.01 -0.12 -0.03 0.01 0.10 -0.03 5 6 0.01 0.08 -0.02 0.01 0.12 -0.03 -0.01 -0.10 -0.03 6 6 -0.01 -0.09 0.01 0.03 0.00 -0.02 0.08 0.06 -0.07 7 1 -0.08 -0.04 0.03 0.07 0.19 0.19 0.23 0.19 0.12 8 1 -0.08 -0.04 -0.03 -0.07 -0.19 0.19 -0.23 -0.19 0.12 9 1 0.01 0.50 0.03 -0.04 -0.04 -0.12 -0.07 0.29 -0.26 10 1 -0.02 -0.44 -0.03 0.03 0.57 0.02 0.08 -0.39 -0.13 11 1 -0.02 -0.44 0.03 -0.03 -0.57 0.02 -0.08 0.39 -0.13 12 1 0.01 0.50 -0.03 0.04 0.04 -0.12 0.07 -0.29 -0.26 13 1 0.17 0.01 0.04 0.00 -0.03 -0.21 0.00 -0.04 0.00 14 1 0.17 0.01 -0.04 0.00 0.03 -0.21 0.00 0.04 0.00 13 14 15 A B A Frequencies -- 1034.0816 1045.0136 1076.0388 Red. masses -- 2.1968 1.7774 2.4780 Frc consts -- 1.3840 1.1436 1.6905 IR Inten -- 1.4531 13.8641 1.8410 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.17 0.04 -0.03 0.01 0.13 0.04 -0.01 -0.06 2 6 -0.05 -0.17 0.04 -0.03 0.01 -0.13 -0.04 0.01 -0.06 3 6 -0.04 0.13 -0.02 0.11 0.00 0.06 0.12 -0.02 0.00 4 6 0.01 -0.05 -0.01 -0.01 -0.01 0.05 0.18 -0.02 0.12 5 6 -0.01 0.05 -0.01 -0.01 -0.01 -0.05 -0.18 0.02 0.12 6 6 0.04 -0.13 -0.02 0.11 0.00 -0.06 -0.12 0.02 0.00 7 1 0.16 -0.15 -0.22 -0.37 0.03 0.34 0.08 0.00 -0.09 8 1 -0.16 0.15 -0.22 -0.37 0.03 -0.34 -0.08 0.00 -0.09 9 1 -0.06 -0.34 -0.21 0.09 -0.03 0.10 0.10 0.09 -0.56 10 1 0.10 0.09 -0.05 -0.35 -0.01 0.22 0.23 0.00 0.08 11 1 -0.10 -0.09 -0.05 -0.35 -0.01 -0.22 -0.23 0.00 0.08 12 1 0.06 0.34 -0.21 0.09 -0.03 -0.10 -0.10 -0.09 -0.56 13 1 -0.09 -0.02 0.40 -0.08 0.00 -0.10 -0.05 -0.02 -0.15 14 1 0.09 0.02 0.40 -0.08 0.00 0.10 0.05 0.02 -0.15 16 17 18 B A A Frequencies -- 1132.1232 1147.0201 1173.9989 Red. masses -- 1.1551 1.1383 1.2082 Frc consts -- 0.8723 0.8823 0.9811 IR Inten -- 5.2607 2.0185 0.1147 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.02 -0.03 -0.06 0.00 -0.07 0.00 0.04 2 6 0.00 0.05 -0.02 0.03 0.06 0.00 0.07 0.00 0.04 3 6 0.02 -0.06 0.00 -0.01 0.02 -0.01 -0.01 0.00 -0.04 4 6 0.00 0.01 0.00 0.00 -0.01 0.01 0.03 -0.01 0.00 5 6 0.00 0.01 0.00 0.00 0.01 0.01 -0.03 0.01 0.00 6 6 0.02 -0.06 0.00 0.01 -0.02 -0.01 0.01 0.00 -0.04 7 1 0.29 0.00 -0.21 0.44 0.07 -0.24 -0.22 -0.01 0.14 8 1 0.29 0.00 0.21 -0.44 -0.07 -0.24 0.22 0.01 0.14 9 1 0.03 0.11 0.04 0.00 -0.01 0.09 0.01 0.00 0.09 10 1 -0.08 0.02 0.05 0.13 0.00 -0.05 0.58 0.01 -0.28 11 1 -0.08 0.02 -0.05 -0.13 0.00 -0.05 -0.58 -0.01 -0.28 12 1 0.03 0.11 -0.04 0.00 0.01 0.09 -0.01 0.00 0.09 13 1 -0.48 -0.03 -0.34 0.44 0.07 0.11 -0.03 0.01 0.05 14 1 -0.48 -0.03 0.34 -0.44 -0.07 0.11 0.03 -0.01 0.05 19 20 21 B A B Frequencies -- 1202.5307 1210.6304 1262.3634 Red. masses -- 1.0215 1.0492 1.1155 Frc consts -- 0.8703 0.9060 1.0473 IR Inten -- 1.1088 3.4188 16.8732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 0.02 0.00 -0.03 -0.02 -0.06 2 6 -0.01 0.01 0.00 -0.02 -0.02 0.00 -0.03 -0.02 0.06 3 6 -0.01 0.00 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 4 6 0.01 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 5 6 0.01 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 7 1 -0.13 -0.05 0.05 0.30 0.00 -0.21 0.06 0.44 0.20 8 1 -0.13 -0.05 -0.05 -0.30 0.00 -0.21 0.06 0.44 -0.20 9 1 0.01 -0.05 0.57 0.03 -0.02 0.32 0.01 0.00 0.04 10 1 0.33 0.00 -0.16 0.14 0.00 -0.06 0.02 0.00 -0.01 11 1 0.33 0.00 0.16 -0.14 0.00 -0.06 0.02 0.00 0.01 12 1 0.01 -0.05 -0.57 -0.03 0.02 0.32 0.01 0.00 -0.04 13 1 -0.10 0.00 -0.03 -0.39 -0.08 -0.28 0.22 -0.14 -0.43 14 1 -0.10 0.00 0.03 0.39 0.08 -0.28 0.22 -0.14 0.43 22 23 24 A A B Frequencies -- 1266.2714 1301.7489 1311.4939 Red. masses -- 1.1001 2.5217 1.2961 Frc consts -- 1.0393 2.5177 1.3135 IR Inten -- 35.9855 11.0685 0.8624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.05 0.23 0.01 -0.10 -0.04 -0.01 0.01 2 6 0.03 0.03 -0.05 -0.23 -0.01 -0.10 -0.04 -0.01 -0.01 3 6 0.00 0.00 0.00 0.07 0.00 0.04 -0.02 0.01 -0.08 4 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.06 0.00 -0.03 5 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.06 0.00 0.03 6 6 0.00 0.00 0.00 -0.07 0.00 0.04 -0.02 0.01 0.08 7 1 0.15 0.46 0.16 -0.17 0.07 0.19 0.21 0.03 -0.14 8 1 -0.15 -0.46 0.16 0.17 -0.07 0.19 0.21 0.03 0.14 9 1 0.00 0.00 0.00 0.06 -0.05 0.41 0.00 -0.05 0.40 10 1 -0.03 0.00 0.02 0.24 -0.01 -0.12 -0.41 0.00 0.21 11 1 0.03 0.00 0.02 -0.24 0.01 -0.12 -0.41 0.00 -0.21 12 1 0.00 0.00 0.00 -0.06 0.05 0.41 0.00 -0.05 -0.40 13 1 -0.31 0.12 0.36 0.27 0.05 0.21 0.18 0.02 0.11 14 1 0.31 -0.12 0.36 -0.27 -0.05 0.21 0.18 0.02 -0.11 25 26 27 B A A Frequencies -- 1353.4092 1376.3084 1755.3360 Red. masses -- 1.9338 2.4284 9.2179 Frc consts -- 2.0870 2.7102 16.7342 IR Inten -- 16.8187 1.5729 4.8059 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.14 0.00 0.01 0.04 0.00 -0.01 -0.04 2 6 0.11 0.01 0.14 0.00 -0.01 0.04 0.00 0.01 -0.04 3 6 -0.06 0.01 -0.08 -0.04 0.02 -0.14 -0.18 -0.03 0.39 4 6 0.04 0.00 -0.02 0.20 -0.01 0.02 0.30 0.02 -0.31 5 6 0.04 0.00 0.02 -0.20 0.01 0.02 -0.30 -0.02 -0.31 6 6 -0.06 0.01 0.08 0.04 -0.02 -0.14 0.18 0.03 0.39 7 1 -0.45 -0.12 0.20 -0.10 -0.01 0.08 0.14 -0.05 -0.10 8 1 -0.45 -0.12 -0.20 0.10 0.01 0.08 -0.14 0.05 -0.10 9 1 -0.04 0.01 0.04 0.01 -0.05 0.52 -0.18 0.01 0.00 10 1 -0.26 0.00 0.13 -0.29 0.00 0.23 0.04 0.02 -0.22 11 1 -0.26 0.00 -0.13 0.29 0.00 0.23 -0.04 -0.02 -0.22 12 1 -0.04 0.01 -0.04 -0.01 0.05 0.52 0.18 -0.01 0.00 13 1 -0.31 -0.03 -0.14 0.07 0.01 0.06 -0.05 -0.04 -0.06 14 1 -0.31 -0.03 0.14 -0.07 -0.01 0.06 0.05 0.04 -0.06 28 29 30 B A B Frequencies -- 1776.8478 2657.3162 2675.7794 Red. masses -- 9.0393 1.0775 1.0881 Frc consts -- 16.8145 4.4830 4.5899 IR Inten -- 3.3384 1.7814 78.8741 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.01 0.05 -0.02 -0.02 0.06 -0.02 2 6 0.00 0.00 -0.05 0.01 -0.05 -0.02 -0.02 0.06 0.02 3 6 -0.17 -0.03 0.39 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.22 0.02 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.22 0.02 0.36 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.17 -0.03 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.06 0.08 0.22 -0.18 0.32 0.24 -0.20 0.36 8 1 -0.10 0.06 -0.08 -0.22 0.18 0.32 0.24 -0.20 -0.36 9 1 -0.20 0.02 -0.05 0.02 0.00 0.00 -0.03 0.00 0.00 10 1 -0.25 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.25 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.20 0.02 0.05 -0.02 0.00 0.00 -0.03 0.00 0.00 13 1 -0.04 -0.04 -0.05 0.03 0.53 -0.15 -0.03 -0.50 0.15 14 1 -0.04 -0.04 0.05 -0.03 -0.53 -0.15 -0.03 -0.50 -0.15 31 32 33 B A B Frequencies -- 2737.0812 2738.0692 2748.6134 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6437 4.6194 4.7593 IR Inten -- 16.6656 55.0299 80.3805 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 0.02 0.01 0.04 0.00 0.00 0.00 2 6 0.02 0.02 -0.03 -0.02 -0.01 0.04 0.00 0.00 0.00 3 6 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.04 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 6 6 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 -0.01 7 1 -0.26 0.25 -0.37 -0.28 0.27 -0.39 0.03 -0.03 0.04 8 1 -0.26 0.25 0.37 0.28 -0.27 -0.39 0.03 -0.03 -0.04 9 1 0.06 0.00 0.00 -0.08 0.00 0.00 0.57 -0.02 -0.02 10 1 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.18 0.04 -0.37 11 1 0.00 0.00 0.00 0.01 0.00 -0.03 -0.18 0.04 0.37 12 1 0.06 0.00 0.00 0.08 0.00 0.00 0.57 -0.02 0.02 13 1 -0.01 -0.46 0.11 0.01 0.43 -0.10 0.00 0.01 0.00 14 1 -0.01 -0.46 -0.11 -0.01 -0.43 -0.10 0.00 0.01 0.00 34 35 36 A B A Frequencies -- 2752.1725 2760.2136 2769.4188 Red. masses -- 1.0689 1.0740 1.0813 Frc consts -- 4.7700 4.8211 4.8864 IR Inten -- 69.6647 92.5651 68.4535 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 0.00 0.01 -0.03 0.00 0.00 -0.03 0.00 0.00 4 6 0.01 0.00 0.03 -0.02 0.00 -0.04 -0.02 0.00 -0.05 5 6 -0.01 0.00 0.03 -0.02 0.00 0.04 0.02 0.00 -0.05 6 6 0.05 0.00 0.01 -0.03 0.00 0.00 0.03 0.00 0.00 7 1 -0.02 0.02 -0.04 0.02 -0.02 0.02 -0.03 0.03 -0.04 8 1 0.02 -0.02 -0.04 0.02 -0.02 -0.02 0.03 -0.03 -0.04 9 1 0.61 -0.02 -0.02 0.41 -0.01 -0.02 0.34 -0.01 -0.01 10 1 -0.16 0.04 -0.31 0.25 -0.06 0.51 0.27 -0.06 0.54 11 1 0.16 -0.04 -0.31 0.25 -0.06 -0.51 -0.27 0.06 0.54 12 1 -0.61 0.02 -0.02 0.41 -0.01 0.02 -0.34 0.01 -0.01 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 14 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.02850 360.31896 682.00122 X 0.00000 0.99708 -0.07633 Y 0.00000 0.07633 0.99708 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24396 0.24038 0.12700 Rotational constants (GHZ): 5.08337 5.00873 2.64624 Zero-point vibrational energy 300514.4 (Joules/Mol) 71.82467 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.97 385.78 629.68 710.67 792.08 (Kelvin) 1023.73 1143.49 1186.26 1291.27 1365.70 1370.61 1406.61 1487.81 1503.54 1548.18 1628.87 1650.30 1689.12 1730.17 1741.82 1816.26 1821.88 1872.92 1886.94 1947.25 1980.20 2525.53 2556.48 3823.28 3849.84 3938.04 3939.47 3954.64 3959.76 3971.33 3984.57 Zero-point correction= 0.114460 (Hartree/Particle) Thermal correction to Energy= 0.119839 Thermal correction to Enthalpy= 0.120783 Thermal correction to Gibbs Free Energy= 0.086481 Sum of electronic and zero-point Energies= 0.145506 Sum of electronic and thermal Energies= 0.150885 Sum of electronic and thermal Enthalpies= 0.151830 Sum of electronic and thermal Free Energies= 0.117528 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.200 20.284 72.195 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.593 Vibrational 73.423 14.323 8.547 Vibration 1 0.609 1.932 3.097 Vibration 2 0.673 1.732 1.608 Vibration 3 0.798 1.388 0.834 Vibration 4 0.850 1.263 0.673 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.166491D-39 -39.778609 -91.593632 Total V=0 0.739907D+13 12.869177 29.632375 Vib (Bot) 0.111843D-51 -51.951393 -119.622502 Vib (Bot) 1 0.169978D+01 0.230392 0.530497 Vib (Bot) 2 0.721456D+00 -0.141790 -0.326484 Vib (Bot) 3 0.395738D+00 -0.402592 -0.927003 Vib (Bot) 4 0.334520D+00 -0.475577 -1.095057 Vib (Bot) 5 0.284917D+00 -0.545282 -1.255558 Vib (V=0) 0.497042D+01 0.696393 1.603504 Vib (V=0) 1 0.227179D+01 0.356368 0.820568 Vib (V=0) 2 0.137778D+01 0.139180 0.320474 Vib (V=0) 3 0.113766D+01 0.056012 0.128972 Vib (V=0) 4 0.110158D+01 0.042018 0.096750 Vib (V=0) 5 0.107548D+01 0.031602 0.072767 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.528669D+05 4.723184 10.875533 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090069 -0.000000047 0.000026738 2 6 0.000090033 -0.000001912 -0.000026791 3 6 -0.000038675 -0.000026270 0.000032083 4 6 -0.000028195 -0.000004720 -0.000023573 5 6 0.000027979 -0.000007013 0.000023257 6 6 0.000037717 -0.000025907 -0.000033488 7 1 0.000026640 0.000006862 -0.000015974 8 1 -0.000026386 0.000006965 0.000016347 9 1 0.000030631 -0.000023366 -0.000011131 10 1 0.000009080 0.000038677 0.000010307 11 1 -0.000007645 0.000039483 -0.000008202 12 1 -0.000031479 -0.000022792 0.000009888 13 1 -0.000029018 0.000010517 0.000001676 14 1 0.000029386 0.000009521 -0.000001137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090069 RMS 0.000029821 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039904 RMS 0.000015358 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 --- 0.00096 0.00604 0.00996 0.01631 0.01946 Eigenvalues --- 0.02605 0.02717 0.03326 0.03353 0.03561 Eigenvalues --- 0.03939 0.07339 0.07927 0.07930 0.09534 Eigenvalues --- 0.10346 0.10565 0.10713 0.10909 0.14473 Eigenvalues --- 0.14635 0.15895 0.24755 0.25233 0.25328 Eigenvalues --- 0.25400 0.26483 0.27525 0.27754 0.28139 Eigenvalues --- 0.34115 0.37314 0.39319 0.42066 0.67520 Eigenvalues --- 0.72984 Angle between quadratic step and forces= 63.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027837 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.23D-14 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91112 0.00001 0.00000 0.00021 0.00021 2.91133 R2 2.83808 -0.00002 0.00000 -0.00007 -0.00007 2.83801 R3 2.09254 -0.00001 0.00000 -0.00005 -0.00005 2.09249 R4 2.10155 -0.00001 0.00000 -0.00007 -0.00007 2.10148 R5 2.83808 -0.00002 0.00000 -0.00007 -0.00007 2.83801 R6 2.09254 -0.00001 0.00000 -0.00005 -0.00005 2.09249 R7 2.10155 -0.00001 0.00000 -0.00007 -0.00007 2.10148 R8 2.53651 0.00004 0.00000 0.00003 0.00003 2.53654 R9 2.05378 0.00003 0.00000 0.00010 0.00010 2.05388 R10 2.76790 0.00000 0.00000 0.00000 0.00000 2.76790 R11 2.05433 0.00004 0.00000 0.00014 0.00014 2.05447 R12 2.53651 0.00004 0.00000 0.00003 0.00003 2.53654 R13 2.05433 0.00004 0.00000 0.00014 0.00014 2.05447 R14 2.05378 0.00003 0.00000 0.00010 0.00010 2.05388 A1 1.97873 0.00000 0.00000 -0.00012 -0.00012 1.97862 A2 1.90992 -0.00002 0.00000 -0.00027 -0.00027 1.90965 A3 1.91248 -0.00002 0.00000 -0.00024 -0.00024 1.91224 A4 1.92567 0.00001 0.00000 0.00010 0.00010 1.92577 A5 1.88441 0.00001 0.00000 0.00014 0.00014 1.88455 A6 1.84789 0.00002 0.00000 0.00043 0.00043 1.84832 A7 1.97873 0.00000 0.00000 -0.00012 -0.00012 1.97862 A8 1.90992 -0.00002 0.00000 -0.00027 -0.00027 1.90965 A9 1.91248 -0.00002 0.00000 -0.00024 -0.00024 1.91224 A10 1.92567 0.00001 0.00000 0.00010 0.00010 1.92577 A11 1.88441 0.00001 0.00000 0.00014 0.00014 1.88455 A12 1.84789 0.00002 0.00000 0.00043 0.00043 1.84832 A13 2.12770 0.00000 0.00000 -0.00002 -0.00002 2.12768 A14 2.01901 -0.00003 0.00000 -0.00019 -0.00019 2.01882 A15 2.13605 0.00002 0.00000 0.00020 0.00020 2.13625 A16 2.10501 -0.00001 0.00000 -0.00001 -0.00001 2.10500 A17 2.13624 0.00001 0.00000 0.00008 0.00008 2.13631 A18 2.04194 -0.00001 0.00000 -0.00006 -0.00006 2.04187 A19 2.10501 -0.00001 0.00000 -0.00001 -0.00001 2.10500 A20 2.04194 -0.00001 0.00000 -0.00006 -0.00006 2.04187 A21 2.13624 0.00001 0.00000 0.00008 0.00008 2.13631 A22 2.12770 0.00000 0.00000 -0.00002 -0.00002 2.12768 A23 2.01901 -0.00003 0.00000 -0.00019 -0.00019 2.01882 A24 2.13605 0.00002 0.00000 0.00020 0.00020 2.13625 D1 0.56922 0.00001 0.00000 0.00061 0.00061 0.56983 D2 2.72699 0.00000 0.00000 0.00045 0.00045 2.72744 D3 -1.53722 0.00000 0.00000 0.00068 0.00068 -1.53653 D4 2.72699 0.00000 0.00000 0.00045 0.00045 2.72744 D5 -1.39843 0.00000 0.00000 0.00030 0.00030 -1.39813 D6 0.62055 0.00000 0.00000 0.00053 0.00053 0.62108 D7 -1.53722 0.00000 0.00000 0.00068 0.00068 -1.53653 D8 0.62055 0.00000 0.00000 0.00053 0.00053 0.62108 D9 2.63953 0.00000 0.00000 0.00076 0.00076 2.64029 D10 -0.40821 0.00000 0.00000 -0.00049 -0.00049 -0.40870 D11 2.76416 0.00000 0.00000 -0.00006 -0.00006 2.76410 D12 -2.55733 0.00001 0.00000 -0.00013 -0.00013 -2.55746 D13 0.61504 0.00002 0.00000 0.00030 0.00030 0.61534 D14 1.71402 -0.00002 0.00000 -0.00077 -0.00077 1.71324 D15 -1.39680 -0.00001 0.00000 -0.00034 -0.00034 -1.39714 D16 -0.40821 0.00000 0.00000 -0.00049 -0.00049 -0.40870 D17 2.76416 0.00000 0.00000 -0.00006 -0.00006 2.76410 D18 -2.55733 0.00001 0.00000 -0.00013 -0.00013 -2.55746 D19 0.61504 0.00002 0.00000 0.00030 0.00030 0.61534 D20 1.71402 -0.00002 0.00000 -0.00077 -0.00077 1.71324 D21 -1.39680 -0.00001 0.00000 -0.00034 -0.00034 -1.39714 D22 0.02713 0.00000 0.00000 0.00019 0.00019 0.02732 D23 -3.11690 0.00000 0.00000 0.00004 0.00004 -3.11686 D24 3.13587 0.00000 0.00000 -0.00028 -0.00028 3.13560 D25 -0.00815 -0.00001 0.00000 -0.00043 -0.00043 -0.00858 D26 0.18596 0.00000 0.00000 0.00000 0.00000 0.18596 D27 -2.95333 0.00000 0.00000 0.00014 0.00014 -2.95318 D28 -2.95333 0.00000 0.00000 0.00014 0.00014 -2.95318 D29 0.19057 0.00000 0.00000 0.00029 0.00029 0.19086 D30 0.02713 0.00000 0.00000 0.00019 0.00019 0.02732 D31 3.13587 0.00000 0.00000 -0.00028 -0.00028 3.13560 D32 -3.11690 0.00000 0.00000 0.00004 0.00004 -3.11686 D33 -0.00815 -0.00001 0.00000 -0.00043 -0.00043 -0.00858 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000784 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-7.542621D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5405 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5018 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1073 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1121 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5018 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1073 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1121 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3423 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4647 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0871 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3423 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0871 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3731 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.4303 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5769 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.3325 -DE/DX = 0.0 ! ! A5 A(6,1,14) 107.9687 -DE/DX = 0.0 ! ! A6 A(7,1,14) 105.8765 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3731 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.4303 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.5769 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.3325 -DE/DX = 0.0 ! ! A11 A(3,2,13) 107.9687 -DE/DX = 0.0 ! ! A12 A(8,2,13) 105.8765 -DE/DX = 0.0 ! ! A13 A(2,3,4) 121.9082 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.6806 -DE/DX = 0.0 ! ! A15 A(4,3,9) 122.3867 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.6081 -DE/DX = 0.0 ! ! A17 A(3,4,10) 122.3974 -DE/DX = 0.0 ! ! A18 A(5,4,10) 116.9944 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.6081 -DE/DX = 0.0 ! ! A20 A(4,5,11) 116.9944 -DE/DX = 0.0 ! ! A21 A(6,5,11) 122.3974 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9082 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.6806 -DE/DX = 0.0 ! ! A24 A(5,6,12) 122.3867 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 32.6138 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 156.2448 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -88.0761 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 156.2448 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -80.1243 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 35.5549 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -88.0761 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 35.5549 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) 151.234 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -23.3887 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 158.3748 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -146.5245 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 35.239 -DE/DX = 0.0 ! ! D14 D(14,1,6,5) 98.2059 -DE/DX = 0.0 ! ! D15 D(14,1,6,12) -80.0306 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -23.3887 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 158.3748 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -146.5245 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 35.239 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) 98.2059 -DE/DX = 0.0 ! ! D21 D(13,2,3,9) -80.0306 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 1.5544 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) -178.585 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) 179.6723 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) -0.4671 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 10.6547 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -169.2132 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -169.2132 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 10.919 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 1.5544 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 179.6723 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -178.585 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.4671 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C6H8|AP3714|29-Nov-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.8250375345,0.8818128017,0.0763014992|C,0.7007 769945,0.8594799627,-0.1347289781|C,1.3680343784,2.1619910915,0.202571 8174|C,0.6986715404,3.3254047071,0.1930410223|C,-0.7321463513,3.360063 7563,-0.1182900875|C,-1.4437290822,2.2241890276,-0.1897554887|H,-1.296 3138113,0.10796977,-0.5602752376|H,1.1427180782,0.0357332534,0.4588144 037|H,2.4303516315,2.1033858097,0.4244099318|H,1.1787545746,4.27542615 12,0.413905462|H,-1.1768358923,4.3375660606,-0.2872339298|H,-2.5072614 752,2.2166179969,-0.4133761563|H,0.9265101304,0.62355554,-1.1978049663 |H,-1.0603240775,0.5974602611,1.1253630863||Version=EM64W-G09RevD.01|S 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,-0.00020876,-0.00368345,0.01915346,-0.01265862,-0.00069685,-0.0024007 4,-0.02242175,0.00011143,-0.00023881,0.00071094,0.00005028,-0.00007226 ,0.00004508,0.00000824,0.00003366,0.00007463,-0.00016390,0.00011165,0. 00024386,-0.00035806,0.00015669,-0.00006608,0.00061752,0.00006378,-0.0 0010229,-0.04501998,-0.05925062,0.23343311||0.00009007,0.00000005,-0.0 0002674,-0.00009003,0.00000191,0.00002679,0.00003867,0.00002627,-0.000 03208,0.00002819,0.00000472,0.00002357,-0.00002798,0.00000701,-0.00002 326,-0.00003772,0.00002591,0.00003349,-0.00002664,-0.00000686,0.000015 97,0.00002639,-0.00000697,-0.00001635,-0.00003063,0.00002337,0.0000111 3,-0.00000908,-0.00003868,-0.00001031,0.00000764,-0.00003948,0.0000082 0,0.00003148,0.00002279,-0.00000989,0.00002902,-0.00001052,-0.00000168 ,-0.00002939,-0.00000952,0.00000114|||@ IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 29 17:40:29 2016.